From dfc94379dde99186561e00781607a9b4f9ffd58b Mon Sep 17 00:00:00 2001 From: Growl Date: Thu, 13 Aug 2026 16:32:59 +0800 Subject: [PATCH 1/5] vdW-D4: Switch to smooth cutoff --- .../module_vdw/test/vdw_test.cpp | 42 +++++++++---------- source/source_hamilt/module_vdw/vdwd4.cpp | 13 +++++- 2 files changed, 32 insertions(+), 23 deletions(-) diff --git a/source/source_hamilt/module_vdw/test/vdw_test.cpp b/source/source_hamilt/module_vdw/test/vdw_test.cpp index 01aa74ec270..f08c92482f3 100644 --- a/source/source_hamilt/module_vdw/test/vdw_test.cpp +++ b/source/source_hamilt/module_vdw/test/vdw_test.cpp @@ -690,7 +690,7 @@ TEST_F(vdwd4Test, D4GetEnergy) auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene, -0.04998837990336073, 1E-10); + EXPECT_NEAR(ene, -0.049988405722573105, 1E-10); } TEST_F(vdwd4Test, D4GetEnergyForChargedSystem) @@ -700,21 +700,21 @@ TEST_F(vdwd4Test, D4GetEnergyForChargedSystem) auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene, -0.04359451765256733, 1E-10); + EXPECT_NEAR(ene, -0.04359454509118302, 1E-10); } TEST_F(vdwd4Test, D4GetForce) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, false)); - EXPECT_NEAR(result.energy, -0.04998837990336073, 1E-10); + EXPECT_NEAR(result.energy, -0.049988405722573105, 1E-10); ASSERT_TRUE(result.has_force); EXPECT_FALSE(result.has_stress); const std::vector>& force = result.force; - EXPECT_NEAR(force[0].x, -0.0023357259921368717, 1e-12); + EXPECT_NEAR(force[0].x, -0.002339156758188389, 1e-12); EXPECT_NEAR(force[0].y, 0.0, 1e-12); EXPECT_NEAR(force[0].z, 0.0, 1e-12); - EXPECT_NEAR(force[1].x, 0.0023357259921368730, 1e-12); + EXPECT_NEAR(force[1].x, 0.0023391567581883886, 1e-12); EXPECT_NEAR(force[1].y, 0.0, 1e-12); EXPECT_NEAR(force[1].z, 0.0, 1e-12); } @@ -723,19 +723,19 @@ TEST_F(vdwd4Test, D4GetStress) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, true)); - EXPECT_NEAR(result.energy, -0.04998837990336073, 1E-10); + EXPECT_NEAR(result.energy, -0.049988405722573105, 1E-10); ASSERT_TRUE(result.has_force); ASSERT_TRUE(result.has_stress); const ModuleBase::Matrix3& stress = result.stress; - EXPECT_NEAR(stress.e11, 0.00015830384474877792, 1e-12); + EXPECT_NEAR(stress.e11, 0.0001583939298091549, 1e-12); EXPECT_NEAR(stress.e12, 0.0, 1e-12); EXPECT_NEAR(stress.e13, 0.0, 1e-12); EXPECT_NEAR(stress.e21, 0.0, 1e-12); - EXPECT_NEAR(stress.e22, 0.00016694998515968720, 1e-12); - EXPECT_NEAR(stress.e23, -1.5500973166318808e-05, 1e-12); + EXPECT_NEAR(stress.e22, 0.00016697881796423088, 1e-12); + EXPECT_NEAR(stress.e23, -1.527806618822572e-05, 1e-12); EXPECT_NEAR(stress.e31, 0.0, 1e-12); - EXPECT_NEAR(stress.e32, -1.5500973166318808e-05, 1e-12); - EXPECT_NEAR(stress.e33, 0.00016694998515968726, 1e-12); + EXPECT_NEAR(stress.e32, -1.527806618822572e-05, 1e-12); + EXPECT_NEAR(stress.e33, 0.0001669788179642309, 1e-12); } TEST_F(vdwd4Test, D4SGetEnergy) @@ -744,7 +744,7 @@ TEST_F(vdwd4Test, D4SGetEnergy) auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene, -0.05638517144755526, 1E-10); + EXPECT_NEAR(ene, -0.05638520357171156, 1E-10); } TEST_F(vdwd4Test, D4SGetForce) @@ -752,14 +752,14 @@ TEST_F(vdwd4Test, D4SGetForce) input.vdw_d4_model = "d4s"; auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, false)); - EXPECT_NEAR(result.energy, -0.05638517144755526, 1E-10); + EXPECT_NEAR(result.energy, -0.05638520357171156, 1E-10); ASSERT_TRUE(result.has_force); EXPECT_FALSE(result.has_stress); const std::vector>& force = result.force; - EXPECT_NEAR(force[0].x, -0.005448661796788402, 1e-12); + EXPECT_NEAR(force[0].x, -0.005452776236973487, 1e-12); EXPECT_NEAR(force[0].y, 0.0, 1e-12); EXPECT_NEAR(force[0].z, 0.0, 1e-12); - EXPECT_NEAR(force[1].x, 0.005448661796788397, 1e-12); + EXPECT_NEAR(force[1].x, 0.005452776236973491, 1e-12); EXPECT_NEAR(force[1].y, 0.0, 1e-12); EXPECT_NEAR(force[1].z, 0.0, 1e-12); } @@ -769,19 +769,19 @@ TEST_F(vdwd4Test, D4SGetStress) input.vdw_d4_model = "d4s"; auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, true)); - EXPECT_NEAR(result.energy, -0.05638517144755526, 1E-10); + EXPECT_NEAR(result.energy, -0.05638520357171156, 1E-10); ASSERT_TRUE(result.has_force); ASSERT_TRUE(result.has_stress); const ModuleBase::Matrix3& stress = result.stress; - EXPECT_NEAR(stress.e11, 0.00013831119855416262, 1e-12); + EXPECT_NEAR(stress.e11, 0.0001384186027460731, 1e-12); EXPECT_NEAR(stress.e12, 0.0, 1e-12); EXPECT_NEAR(stress.e13, 0.0, 1e-12); EXPECT_NEAR(stress.e21, 0.0, 1e-12); - EXPECT_NEAR(stress.e22, 0.00015770515797834415, 1e-12); - EXPECT_NEAR(stress.e23, -3.862972112000666e-05, 1e-12); + EXPECT_NEAR(stress.e22, 0.00015772616666498505, 1e-12); + EXPECT_NEAR(stress.e23, -3.836792114896563e-05, 1e-12); EXPECT_NEAR(stress.e31, 0.0, 1e-12); - EXPECT_NEAR(stress.e32, -3.862972112000666e-05, 1e-12); - EXPECT_NEAR(stress.e33, 0.00015770515797834423, 1e-12); + EXPECT_NEAR(stress.e32, -3.836792114896563e-05, 1e-12); + EXPECT_NEAR(stress.e33, 0.0001577261666649851, 1e-12); } #endif // __DFTD4 diff --git a/source/source_hamilt/module_vdw/vdwd4.cpp b/source/source_hamilt/module_vdw/vdwd4.cpp index 8f66b68b2c2..82e9c534303 100644 --- a/source/source_hamilt/module_vdw/vdwd4.cpp +++ b/source/source_hamilt/module_vdw/vdwd4.cpp @@ -23,6 +23,9 @@ namespace vdw namespace { +constexpr double d4_smooth_cutoff_width_2 = 0.05; // Bohr +constexpr double d4_smooth_cutoff_width_3 = 0.05; // Bohr + std::string to_lower(std::string value) { std::transform(value.begin(), value.end(), value.begin(), [](unsigned char c) { @@ -191,8 +194,14 @@ void Vdwd4::compute(double& energy_ha, ModuleBase::WARNING_QUIT("Vdwd4::compute", "Unsupported DFT-D4 model: " + model_name_); } - dftd4_set_model_realspace_cutoff(error, model, cutoff_disp2_, cutoff_disp3_, cutoff_cn_); - check_dftd4_error(error, "dftd4_set_model_realspace_cutoff"); + dftd4_set_model_realspace_cutoff_smooth(error, + model, + cutoff_disp2_, + cutoff_disp3_, + cutoff_cn_, + d4_smooth_cutoff_width_2, + d4_smooth_cutoff_width_3); + check_dftd4_error(error, "dftd4_set_model_realspace_cutoff_smooth"); std::vector method(xc_name_.begin(), xc_name_.end()); method.push_back('\0'); From 346dbfe74cf2810450008438a46db9db94cbdba7 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Sat, 15 Aug 2026 10:37:27 +0800 Subject: [PATCH 2/5] Add input parameters --- docs/advanced/input_files/input-main.md | 20 ++++++++++ docs/parameters.yaml | 18 +++++++++ source/source_hamilt/module_vdw/vdwd4.cpp | 9 ++--- source/source_hamilt/module_vdw/vdwd4.h | 2 + .../module_parameter/input_parameter.h | 2 + .../module_parameter/read_inp_model.cpp | 38 +++++++++++++++++++ source/source_io/test/read_input_ptest.cpp | 2 + .../test_serial/read_input_item_test.cpp | 16 ++++++++ 8 files changed, 102 insertions(+), 5 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 422fcd3835d..df92857bef2 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -431,6 +431,8 @@ - [vdw\_cutoff\_type](#vdw_cutoff_type) - [vdw\_cutoff\_radius](#vdw_cutoff_radius) - [vdw\_radius\_unit](#vdw_radius_unit) + - [vdw\_cutoff\_smooth\_width\_2b](#vdw_cutoff_smooth_width_2b) + - [vdw\_cutoff\_smooth\_width\_3b](#vdw_cutoff_smooth_width_3b) - [vdw\_cutoff\_period](#vdw_cutoff_period) - [vdw\_cn\_thr](#vdw_cn_thr) - [vdw\_cn\_thr\_unit](#vdw_cn_thr_unit) @@ -4062,6 +4064,24 @@ - Bohr - **Default**: Bohr +### vdw_cutoff_smooth_width_2b + +- **Type**: Real +- **Availability**: *[`vdw_method`](#vdw_method)==d4* +- **Description**: Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff. + A value of zero disables smoothing for the two-body contribution. +- **Default**: 0.05 +- **Unit**: Bohr + +### vdw_cutoff_smooth_width_3b + +- **Type**: Real +- **Availability**: *[`vdw_method`](#vdw_method)==d4* +- **Description**: Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff. + A value of zero disables smoothing for the three-body contribution. +- **Default**: 0.05 +- **Unit**: Bohr + ### vdw_cutoff_period - **Type**: Integer Integer Integer diff --git a/docs/parameters.yaml b/docs/parameters.yaml index ef311d26fcf..157cd09baef 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -4312,6 +4312,24 @@ parameters: default_value: Bohr unit: "" availability: vdw_cutoff_type==radius + - name: vdw_cutoff_smooth_width_2b + category: vdW correction + type: Real + description: | + Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff. + A value of zero disables smoothing for the two-body contribution. + default_value: "0.05" + unit: Bohr + availability: vdw_method==d4 + - name: vdw_cutoff_smooth_width_3b + category: vdW correction + type: Real + description: | + Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff. + A value of zero disables smoothing for the three-body contribution. + default_value: "0.05" + unit: Bohr + availability: vdw_method==d4 - name: vdw_cutoff_period category: vdW correction type: Integer Integer Integer diff --git a/source/source_hamilt/module_vdw/vdwd4.cpp b/source/source_hamilt/module_vdw/vdwd4.cpp index 82e9c534303..614d9786288 100644 --- a/source/source_hamilt/module_vdw/vdwd4.cpp +++ b/source/source_hamilt/module_vdw/vdwd4.cpp @@ -23,9 +23,6 @@ namespace vdw namespace { -constexpr double d4_smooth_cutoff_width_2 = 0.05; // Bohr -constexpr double d4_smooth_cutoff_width_3 = 0.05; // Bohr - std::string to_lower(std::string value) { std::transform(value.begin(), value.end(), value.begin(), [](unsigned char c) { @@ -89,6 +86,8 @@ Vdwd4::Vdwd4(const UnitCell& unit_in, const std::string& xc_name, const Input_pa cutoff_disp2_ = cutoff_to_bohr(input.vdw_cutoff_radius, input.vdw_radius_unit); cutoff_disp3_ = std::min(40.0, cutoff_disp2_); cutoff_cn_ = length_to_bohr(input.vdw_cn_thr, input.vdw_cn_thr_unit); + smooth_width_2b_ = input.vdw_cutoff_smooth_width_2b; + smooth_width_3b_ = input.vdw_cutoff_smooth_width_3b; double valence_charge = 0.0; for (int it = 0; it < ucell_.ntype; ++it) @@ -199,8 +198,8 @@ void Vdwd4::compute(double& energy_ha, cutoff_disp2_, cutoff_disp3_, cutoff_cn_, - d4_smooth_cutoff_width_2, - d4_smooth_cutoff_width_3); + smooth_width_2b_, + smooth_width_3b_); check_dftd4_error(error, "dftd4_set_model_realspace_cutoff_smooth"); std::vector method(xc_name_.begin(), xc_name_.end()); diff --git a/source/source_hamilt/module_vdw/vdwd4.h b/source/source_hamilt/module_vdw/vdwd4.h index f035db3d0b5..994a5b9aac5 100644 --- a/source/source_hamilt/module_vdw/vdwd4.h +++ b/source/source_hamilt/module_vdw/vdwd4.h @@ -23,6 +23,8 @@ class Vdwd4 : public Vdw double cutoff_disp2_ = 0.0; // Bohr, two-body dispersion cutoff double cutoff_disp3_ = 0.0; // Bohr, three-body ATM cutoff double cutoff_cn_ = 0.0; // Bohr, coordination-number cutoff + double smooth_width_2b_ = 0.0; // Bohr, two-body cutoff smoothing width + double smooth_width_3b_ = 0.0; // Bohr, three-body cutoff smoothing width double total_charge_ = 0.0; // e, total system charge (sum zv*na - nelec) void evaluate_impl(const VdwRequest& request, VdwResult& result) override; diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index 008414a9c30..c1a10113fef 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -569,6 +569,8 @@ struct Input_para ///< structure, radius or period std::string vdw_cutoff_radius = "default"; ///< radius cutoff for periodic structure std::string vdw_radius_unit = "Bohr"; ///< unit of radius cutoff for periodic structure + double vdw_cutoff_smooth_width_2b = 0.05; ///< smooth cutoff width for two-body dispersion, Bohr + double vdw_cutoff_smooth_width_3b = 0.05; ///< smooth cutoff width for three-body dispersion, Bohr double vdw_cn_thr = 40.0; ///< radius cutoff for cn std::string vdw_cn_thr_unit = "Bohr"; ///< unit of cn_thr, Bohr or Angstrom std::string vdw_d4_xc = "default"; ///< functional name passed to DFT-D4 diff --git a/source/source_io/module_parameter/read_inp_model.cpp b/source/source_io/module_parameter/read_inp_model.cpp index a0db9a9f4cb..2ce78925dd8 100644 --- a/source/source_io/module_parameter/read_inp_model.cpp +++ b/source/source_io/module_parameter/read_inp_model.cpp @@ -572,6 +572,44 @@ Namely, each line contains the element name and the corresponding parameter.)"; }; this->add_item(item); } + { + Input_Item item("vdw_cutoff_smooth_width_2b"); + item.annotation = "smooth cutoff width for two-body dispersion"; + item.category = "vdW correction"; + item.type = "Real"; + item.description = R"(Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff. +A value of zero disables smoothing for the two-body contribution.)"; + item.default_value = "0.05"; + item.unit = "Bohr"; + item.set_availability("vdw_method==d4"); + read_sync_double(input.vdw_cutoff_smooth_width_2b); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.vdw_cutoff_smooth_width_2b < 0.0) + { + ModuleBase::WARNING_QUIT("ReadInput", "vdw_cutoff_smooth_width_2b must be non-negative"); + } + }; + this->add_item(item); + } + { + Input_Item item("vdw_cutoff_smooth_width_3b"); + item.annotation = "smooth cutoff width for three-body dispersion"; + item.category = "vdW correction"; + item.type = "Real"; + item.description = R"(Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff. +A value of zero disables smoothing for the three-body contribution.)"; + item.default_value = "0.05"; + item.unit = "Bohr"; + item.set_availability("vdw_method==d4"); + read_sync_double(input.vdw_cutoff_smooth_width_3b); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.vdw_cutoff_smooth_width_3b < 0.0) + { + ModuleBase::WARNING_QUIT("ReadInput", "vdw_cutoff_smooth_width_3b must be non-negative"); + } + }; + this->add_item(item); + } { Input_Item item("vdw_cutoff_period"); item.annotation = "periods of periodic structure"; diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp index 5260238a3cf..d5f81807b5b 100644 --- a/source/source_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -274,6 +274,8 @@ TEST_F(InputParaTest, ParaRead) EXPECT_FALSE(param.inp.vdw_abc); EXPECT_EQ(std::stod(param.inp.vdw_cutoff_radius), 56.6918); EXPECT_EQ(param.inp.vdw_radius_unit, "Bohr"); + EXPECT_DOUBLE_EQ(param.inp.vdw_cutoff_smooth_width_2b, 0.05); + EXPECT_DOUBLE_EQ(param.inp.vdw_cutoff_smooth_width_3b, 0.05); EXPECT_DOUBLE_EQ(param.inp.vdw_cn_thr, 40.0); EXPECT_EQ(param.inp.vdw_cn_thr_unit, "Bohr"); EXPECT_EQ(param.inp.vdw_C6_file, "default"); diff --git a/source/source_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp index cb86a5d2d86..2dcbd8eba25 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -1440,6 +1440,22 @@ TEST_F(InputTest, Item_test2) output = testing::internal::GetCapturedStdout(); EXPECT_THAT(output, testing::HasSubstr("NOTICE")); } + { // vdw_cutoff_smooth_width_2b + auto it = find_label("vdw_cutoff_smooth_width_2b", readinput.input_lists); + param.input.vdw_cutoff_smooth_width_2b = -1.0; + testing::internal::CaptureStdout(); + EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr("NOTICE")); + } + { // vdw_cutoff_smooth_width_3b + auto it = find_label("vdw_cutoff_smooth_width_3b", readinput.input_lists); + param.input.vdw_cutoff_smooth_width_3b = -1.0; + testing::internal::CaptureStdout(); + EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), ""); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr("NOTICE")); + } { // vdw_cn_thr auto it = find_label("vdw_cn_thr", readinput.input_lists); param.input.vdw_cn_thr = -1; From c44750f075db6a9dbc66c9f82d83cfe1bd335907 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Sat, 15 Aug 2026 12:53:57 +0800 Subject: [PATCH 3/5] Check smooth width and abort when it's not proper --- source/source_hamilt/module_vdw/vdwd4.cpp | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/source/source_hamilt/module_vdw/vdwd4.cpp b/source/source_hamilt/module_vdw/vdwd4.cpp index 614d9786288..6acc5c76bb5 100644 --- a/source/source_hamilt/module_vdw/vdwd4.cpp +++ b/source/source_hamilt/module_vdw/vdwd4.cpp @@ -89,6 +89,17 @@ Vdwd4::Vdwd4(const UnitCell& unit_in, const std::string& xc_name, const Input_pa smooth_width_2b_ = input.vdw_cutoff_smooth_width_2b; smooth_width_3b_ = input.vdw_cutoff_smooth_width_3b; + if (smooth_width_2b_ < 0.0 || smooth_width_2b_ > cutoff_disp2_) + { + ModuleBase::WARNING_QUIT("Vdwd4::Vdwd4", + "vdw_cutoff_smooth_width_2b must satisfy 0 <= width <= two-body cutoff"); + } + if (smooth_width_3b_ < 0.0 || smooth_width_3b_ > cutoff_disp3_) + { + ModuleBase::WARNING_QUIT("Vdwd4::Vdwd4", + "vdw_cutoff_smooth_width_3b must satisfy 0 <= width <= three-body cutoff"); + } + double valence_charge = 0.0; for (int it = 0; it < ucell_.ntype; ++it) { From 8b7c8870a663be672a985a00bc215d792a7db58a Mon Sep 17 00:00:00 2001 From: SY Wang Date: Sun, 16 Aug 2026 15:06:57 +0800 Subject: [PATCH 4/5] Re-implement DFT-D3 against the s-dftd3 reference --- docs/advanced/input_files/input-main.md | 16 +- docs/parameters.yaml | 16 +- .../source_hamilt/module_vdw/CMakeLists.txt | 7 +- .../module_vdw/data/d3_damping_parameters.inc | 258 + .../module_vdw/data/d3_method_aliases.inc | 207 + .../module_vdw/data/d3_reference.inc | 11239 ++++++ .../module_vdw/test/CMakeLists.txt | 2 +- .../module_vdw/test/vdw_test.cpp | 195 +- .../module_vdw/test/vdwd3_evaluator_test.cpp | 559 + source/source_hamilt/module_vdw/vdw.cpp | 11 +- source/source_hamilt/module_vdw/vdw.h | 7 +- source/source_hamilt/module_vdw/vdwd2.h | 1 + source/source_hamilt/module_vdw/vdwd3.cpp | 1662 +- source/source_hamilt/module_vdw/vdwd3.h | 67 +- .../module_vdw/vdwd3_auto_xcpar.cpp | 587 - .../module_vdw/vdwd3_autoset_xcname.cpp | 606 - .../source_hamilt/module_vdw/vdwd3_data.cpp | 92 + source/source_hamilt/module_vdw/vdwd3_data.h | 25 + .../module_vdw/vdwd3_evaluator.cpp | 726 + .../module_vdw/vdwd3_evaluator.h | 23 + .../module_vdw/vdwd3_parameters.cpp | 227 +- .../module_vdw/vdwd3_parameters.h | 103 +- .../module_vdw/vdwd3_parameters_tab.cpp | 33131 ---------------- source/source_hamilt/module_vdw/vdwd3_types.h | 121 + .../module_parameter/input_parameter.h | 2 +- .../module_parameter/read_inp_model.cpp | 28 +- .../test_serial/read_input_item_test.cpp | 4 +- tests/01_PW/091_PW_CR_VDW3/result.ref | 8 +- .../03_NAO_multik/relax_cell_vdw3/result.ref | 8 +- .../relax_cell_vdw3bj/result.ref | 8 +- tests/03_NAO_multik/scf_vdw3abc/result.ref | 8 +- tools/05_param_generation/README.md | 26 + tools/05_param_generation/generate_d3_data.py | 440 + tools/README.md | 13 +- 34 files changed, 14258 insertions(+), 36175 deletions(-) create mode 100644 source/source_hamilt/module_vdw/data/d3_damping_parameters.inc create mode 100644 source/source_hamilt/module_vdw/data/d3_method_aliases.inc create mode 100644 source/source_hamilt/module_vdw/data/d3_reference.inc create mode 100644 source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp delete mode 100644 source/source_hamilt/module_vdw/vdwd3_auto_xcpar.cpp delete mode 100644 source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp create mode 100644 source/source_hamilt/module_vdw/vdwd3_data.cpp create mode 100644 source/source_hamilt/module_vdw/vdwd3_data.h create mode 100644 source/source_hamilt/module_vdw/vdwd3_evaluator.cpp create mode 100644 source/source_hamilt/module_vdw/vdwd3_evaluator.h delete mode 100644 source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp create mode 100644 source/source_hamilt/module_vdw/vdwd3_types.h create mode 100644 tools/05_param_generation/README.md create mode 100755 tools/05_param_generation/generate_d3_data.py diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index df92857bef2..4830d31a894 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -3938,7 +3938,7 @@ - d4: Grimme's DFT-D4 dispersion correction method using the external DFT-D4 library - none: no vdW correction - > Note: ABACUS supports automatic setting of DFT-D3 parameters for common functionals. To benefit from this feature, please specify the parameter dft_functional explicitly, otherwise the autoset procedure will crash. If not satisfied with the built-in parameters, any manual setting on vdw_s6, vdw_s8, vdw_a1 and vdw_a2 will overwrite the automatic values. + > Note: DFT-D3 damping parameters are loaded from the bundled s-dftd3 v1.5.0 dataset. Individual user values overwrite the corresponding tabulated values. Setting all four of vdw_s6, vdw_s8, vdw_a1 and vdw_a2 defines a fully custom set and bypasses functional lookup. - **Default**: none ### vdw_d4_xc @@ -3964,25 +3964,25 @@ - **Type**: String - **Availability**: *[`vdw_method`](#vdw_method) in [d2, d3_0, d3_bj]* -- **Description**: This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the here. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. +- **Description**: Scale factor s6. DFT-D2 keeps its established defaults; for DFT-D3, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the selected default. ### vdw_s8 - **Type**: String - **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj]* -- **Description**: This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. +- **Description**: Scale factor s8 for D3(0) and D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value. ### vdw_a1 - **Type**: String - **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj]* -- **Description**: This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. +- **Description**: Damping parameter rs6 for D3(0), or a1 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value. ### vdw_a2 - **Type**: String - **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj]* -- **Description**: This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. +- **Description**: Damping parameter rs8 for D3(0), or a2 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value. ### vdw_d @@ -4045,7 +4045,7 @@ - **Type**: String - **Description**: Determines the method used for specifying the cutoff radius in periodic systems when applying Van der Waals correction. Available options are: - radius: The supercell is selected within a sphere centered at the origin with a radius defined by vdw_cutoff_radius. - - period: The extent of the supercell is explicitly specified using the vdw_cutoff_period keyword. + - period: The extent of the D2 supercell is explicitly specified using the vdw_cutoff_period keyword. DFT-D3 and DFT-D4 require radius. - **Default**: radius ### vdw_cutoff_radius @@ -4067,7 +4067,7 @@ ### vdw_cutoff_smooth_width_2b - **Type**: Real -- **Availability**: *[`vdw_method`](#vdw_method)==d4* +- **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj, d4]* - **Description**: Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff. A value of zero disables smoothing for the two-body contribution. - **Default**: 0.05 @@ -4076,7 +4076,7 @@ ### vdw_cutoff_smooth_width_3b - **Type**: Real -- **Availability**: *[`vdw_method`](#vdw_method)==d4* +- **Availability**: *[`vdw_method`](#vdw_method) in [d3_0, d3_bj, d4]* - **Description**: Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff. A value of zero disables smoothing for the three-body contribution. - **Default**: 0.05 diff --git a/docs/parameters.yaml b/docs/parameters.yaml index 157cd09baef..5cc27d42530 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -4166,7 +4166,7 @@ parameters: * d4: Grimme's DFT-D4 dispersion correction method using the external DFT-D4 library * none: no vdW correction - [NOTE] ABACUS supports automatic setting of DFT-D3 parameters for common functionals. To benefit from this feature, please specify the parameter dft_functional explicitly, otherwise the autoset procedure will crash. If not satisfied with the built-in parameters, any manual setting on vdw_s6, vdw_s8, vdw_a1 and vdw_a2 will overwrite the automatic values. + [NOTE] DFT-D3 damping parameters are loaded from the bundled s-dftd3 v1.5.0 dataset. Individual user values overwrite the corresponding tabulated values. Setting all four of vdw_s6, vdw_s8, vdw_a1 and vdw_a2 defines a fully custom set and bypasses functional lookup. default_value: none unit: "" availability: "" @@ -4194,7 +4194,7 @@ parameters: category: vdW correction type: String description: | - This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the here. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. + Scale factor s6. DFT-D2 keeps its established defaults; for DFT-D3, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the selected default. default_value: "" unit: "" availability: "vdw_method in [d2, d3_0, d3_bj]" @@ -4202,7 +4202,7 @@ parameters: category: vdW correction type: String description: | - This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. + Scale factor s8 for D3(0) and D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value. default_value: "" unit: "" availability: "vdw_method in [d3_0, d3_bj]" @@ -4210,7 +4210,7 @@ parameters: category: vdW correction type: String description: | - This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. + Damping parameter rs6 for D3(0), or a1 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value. default_value: "" unit: "" availability: "vdw_method in [d3_0, d3_bj]" @@ -4218,7 +4218,7 @@ parameters: category: vdW correction type: String description: | - This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value. + Damping parameter rs8 for D3(0), or a2 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value. default_value: "" unit: "" availability: "vdw_method in [d3_0, d3_bj]" @@ -4290,7 +4290,7 @@ parameters: description: | Determines the method used for specifying the cutoff radius in periodic systems when applying Van der Waals correction. Available options are: * radius: The supercell is selected within a sphere centered at the origin with a radius defined by vdw_cutoff_radius. - * period: The extent of the supercell is explicitly specified using the vdw_cutoff_period keyword. + * period: The extent of the D2 supercell is explicitly specified using the vdw_cutoff_period keyword. DFT-D3 and DFT-D4 require radius. default_value: radius unit: "" availability: "" @@ -4320,7 +4320,7 @@ parameters: A value of zero disables smoothing for the two-body contribution. default_value: "0.05" unit: Bohr - availability: vdw_method==d4 + availability: "vdw_method in [d3_0, d3_bj, d4]" - name: vdw_cutoff_smooth_width_3b category: vdW correction type: Real @@ -4329,7 +4329,7 @@ parameters: A value of zero disables smoothing for the three-body contribution. default_value: "0.05" unit: Bohr - availability: vdw_method==d4 + availability: "vdw_method in [d3_0, d3_bj, d4]" - name: vdw_cutoff_period category: vdW correction type: Integer Integer Integer diff --git a/source/source_hamilt/module_vdw/CMakeLists.txt b/source/source_hamilt/module_vdw/CMakeLists.txt index 0a34d97ec04..785fa61106b 100644 --- a/source/source_hamilt/module_vdw/CMakeLists.txt +++ b/source/source_hamilt/module_vdw/CMakeLists.txt @@ -1,11 +1,10 @@ set(vdw_sources vdwd2_parameters.cpp - vdwd3_parameters_tab.cpp - vdwd3_parameters.cpp vdwd2.cpp + vdwd3_data.cpp + vdwd3_parameters.cpp + vdwd3_evaluator.cpp vdwd3.cpp - vdwd3_autoset_xcname.cpp - vdwd3_auto_xcpar.cpp vdw.cpp ) diff --git a/source/source_hamilt/module_vdw/data/d3_damping_parameters.inc b/source/source_hamilt/module_vdw/data/d3_damping_parameters.inc new file mode 100644 index 00000000000..b7e054c76ae --- /dev/null +++ b/source/source_hamilt/module_vdw/data/d3_damping_parameters.inc @@ -0,0 +1,258 @@ +// Generated by tools/05_param_generation/generate_d3_data.py; do not edit. +// Numerical specification: s-dftd3 v1.5.0 (c1d5b8d79dbe938431069e9509d704deb1a72d23). +// param.f90: sha256=27d80cb394567154069e12bad881648f7bb0fe71edf9f4b412d9851215d3c2e4 + +static const DampingParameterRecord kDampingParameters[] = { + {"p_bp_df", Damping::Rational, 1.0, 3.2822, 0.0, 1.0, 1.0, 0.39460000000000001, 4.8516000000000004, 14.0}, + {"p_blyp_df", Damping::Rational, 1.0, 2.6996000000000002, 0.0, 1.0, 1.0, 0.42980000000000002, 4.2359, 14.0}, + {"p_revpbe_df", Damping::Rational, 1.0, 2.355, 0.0, 1.0, 1.0, 0.52380000000000004, 3.5015999999999998, 14.0}, + {"p_rpbe_df", Damping::Rational, 1.0, 0.83179999999999998, 0.0, 1.0, 1.0, 0.182, 4.0094000000000003, 14.0}, + {"p_b97d_df", Damping::Rational, 1.0, 2.2608999999999999, 0.0, 1.0, 1.0, 0.55449999999999999, 3.2296999999999998, 14.0}, + {"p_b973c_df", Damping::Rational, 1.0, 1.5, 0.0, 1.0, 1.0, 0.37, 4.0999999999999996, 14.0}, + {"p_pbe_df", Damping::Rational, 1.0, 0.78749999999999998, 0.0, 1.0, 1.0, 0.4289, 4.4406999999999996, 14.0}, + {"p_rpw86pbe_df", Damping::Rational, 1.0, 1.3845000000000001, 0.0, 1.0, 1.0, 0.46129999999999999, 4.5061999999999998, 14.0}, + {"p_b3lyp_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_b3lyp_g_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_dm21_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_dm21m_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_dm21mc_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_dm21mu_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_skala_df", Damping::Rational, 1.0, 1.9888999999999999, 0.0, 1.0, 1.0, 0.39810000000000001, 4.4211, 14.0}, + {"p_tpss_df", Damping::Rational, 1.0, 1.9435, 0.0, 1.0, 1.0, 0.45350000000000001, 4.4752000000000001, 14.0}, + {"p_hf_df", Damping::Rational, 1.0, 0.91710000000000003, 0.0, 1.0, 1.0, 0.33850000000000002, 2.883, 14.0}, + {"p_tpss0_df", Damping::Rational, 1.0, 1.2576000000000001, 0.0, 1.0, 1.0, 0.37680000000000002, 4.5865, 14.0}, + {"p_pbe0_df", Damping::Rational, 1.0, 1.2177, 0.0, 1.0, 1.0, 0.41449999999999998, 4.8593000000000002, 14.0}, + {"p_hse06_df", Damping::Rational, 1.0, 2.3100000000000001, 0.0, 1.0, 1.0, 0.38300000000000001, 5.6849999999999996, 14.0}, + {"p_revpbe38_df", Damping::Rational, 1.0, 1.476, 0.0, 1.0, 1.0, 0.43090000000000001, 3.9445999999999999, 14.0}, + {"p_pw6b95_df", Damping::Rational, 1.0, 0.72570000000000001, 0.0, 1.0, 1.0, 0.20760000000000001, 6.375, 14.0}, + {"p_b2plyp_df", Damping::Rational, 0.64000000000000001, 0.91469999999999996, 0.0, 1.0, 1.0, 0.30649999999999999, 5.0570000000000004, 14.0}, + {"p_dsdblyp_df", Damping::Rational, 0.5, 0.21299999999999999, 0.0, 1.0, 1.0, 0.0, 6.0518999999999998, 14.0}, + {"p_dsdblypfc_df", Damping::Rational, 0.5, 0.2112, 0.0, 1.0, 1.0, 0.00089999999999999998, 5.9806999999999997, 14.0}, + {"p_bop_df", Damping::Rational, 1.0, 3.2949999999999999, 0.0, 1.0, 1.0, 0.48699999999999999, 3.5043000000000002, 14.0}, + {"p_mpwlyp_df", Damping::Rational, 1.0, 2.0076999999999998, 0.0, 1.0, 1.0, 0.48309999999999997, 4.5323000000000002, 14.0}, + {"p_olyp_df", Damping::Rational, 1.0, 2.6204999999999998, 0.0, 1.0, 1.0, 0.52990000000000004, 2.8065000000000002, 14.0}, + {"p_pbesol_df", Damping::Rational, 1.0, 2.9491000000000001, 0.0, 1.0, 1.0, 0.4466, 6.1741999999999999, 14.0}, + {"p_bpbe_df", Damping::Rational, 1.0, 4.0728, 0.0, 1.0, 1.0, 0.45669999999999999, 4.3907999999999996, 14.0}, + {"p_opbe_df", Damping::Rational, 1.0, 3.3816000000000002, 0.0, 1.0, 1.0, 0.55120000000000002, 2.9443999999999999, 14.0}, + {"p_ssb_df", Damping::Rational, 1.0, -0.1744, 0.0, 1.0, 1.0, -0.095200000000000007, 5.2169999999999996, 14.0}, + {"p_revssb_df", Damping::Rational, 1.0, 0.43890000000000001, 0.0, 1.0, 1.0, 0.47199999999999998, 4.0986000000000002, 14.0}, + {"p_otpss_df", Damping::Rational, 1.0, 2.7494999999999998, 0.0, 1.0, 1.0, 0.46339999999999998, 4.3152999999999997, 14.0}, + {"p_b3pw91_df", Damping::Rational, 1.0, 2.8523999999999998, 0.0, 1.0, 1.0, 0.43120000000000003, 4.4692999999999996, 14.0}, + {"p_bhlyp_df", Damping::Rational, 1.0, 1.0354000000000001, 0.0, 1.0, 1.0, 0.27929999999999999, 4.9615, 14.0}, + {"p_revpbe0_df", Damping::Rational, 1.0, 1.7587999999999999, 0.0, 1.0, 1.0, 0.46789999999999998, 3.7618999999999998, 14.0}, + {"p_tpssh_df", Damping::Rational, 1.0, 2.2382, 0.0, 1.0, 1.0, 0.45290000000000002, 4.6550000000000002, 14.0}, + {"p_mpw1b95_df", Damping::Rational, 1.0, 1.0508, 0.0, 1.0, 1.0, 0.19550000000000001, 6.4177, 14.0}, + {"p_pwb6k_df", Damping::Rational, 1.0, 0.93830000000000002, 0.0, 1.0, 1.0, 0.18049999999999999, 7.7626999999999997, 14.0}, + {"p_b1b95_df", Damping::Rational, 1.0, 1.4507000000000001, 0.0, 1.0, 1.0, 0.2092, 5.5545, 14.0}, + {"p_bmk_df", Damping::Rational, 1.0, 2.0859999999999999, 0.0, 1.0, 1.0, 0.19400000000000001, 5.9196999999999997, 14.0}, + {"p_camb3lyp_df", Damping::Rational, 1.0, 2.0674000000000001, 0.0, 1.0, 1.0, 0.37080000000000002, 5.4743000000000004, 14.0}, + {"p_lcwpbe_df", Damping::Rational, 1.0, 1.8541000000000001, 0.0, 1.0, 1.0, 0.39190000000000003, 5.0896999999999997, 14.0}, + {"p_b2gpplyp_df", Damping::Rational, 0.56000000000000005, 0.25969999999999999, 0.0, 1.0, 1.0, 0.0, 6.3331999999999997, 14.0}, + {"p_ptpss_df", Damping::Rational, 0.75, 0.28039999999999998, 0.0, 1.0, 1.0, 0.0, 6.5744999999999996, 14.0}, + {"p_pwpb95_df", Damping::Rational, 0.81999999999999995, 0.29039999999999999, 0.0, 1.0, 1.0, 0.0, 7.3140999999999998, 14.0}, + {"p_pw91_df", Damping::Rational, 1.0, 1.9598, 0.0, 1.0, 1.0, 0.63190000000000002, 4.5717999999999996, 14.0}, + {"p_hf_mixed_df", Damping::Rational, 1.0, 3.9026999999999998, 0.0, 1.0, 1.0, 0.56069999999999998, 4.5621999999999998, 14.0}, + {"p_hf_sv_df", Damping::Rational, 1.0, 2.1848999999999998, 0.0, 1.0, 1.0, 0.4249, 4.2782999999999998, 14.0}, + {"p_hf_minis_df", Damping::Rational, 1.0, 0.98409999999999997, 0.0, 1.0, 1.0, 0.17019999999999999, 3.8506, 14.0}, + {"p_b3lyp_631gd_df", Damping::Rational, 1.0, 4.0671999999999997, 0.0, 1.0, 1.0, 0.50139999999999996, 4.8409000000000004, 14.0}, + {"p_hcth120_df", Damping::Rational, 1.0, 1.0821000000000001, 0.0, 1.0, 1.0, 0.35630000000000001, 4.3358999999999996, 14.0}, + {"p_dftb3_df", Damping::Rational, 1.0, 0.58830000000000005, 0.0, 1.0, 1.0, 0.57189999999999996, 3.6017000000000001, 14.0}, + {"p_pw1pw_df", Damping::Rational, 1.0, 2.3363, 0.0, 1.0, 1.0, 0.38069999999999998, 5.8844000000000003, 14.0}, + {"p_pwgga_df", Damping::Rational, 1.0, 2.6909999999999998, 0.0, 1.0, 1.0, 0.22109999999999999, 6.7278000000000002, 14.0}, + {"p_hsesol_df", Damping::Rational, 1.0, 2.9215, 0.0, 1.0, 1.0, 0.46500000000000002, 6.2003000000000004, 14.0}, + {"p_hf3c_df", Damping::Rational, 1.0, 0.87770000000000004, 0.0, 1.0, 1.0, 0.41710000000000003, 2.9148999999999998, 14.0}, + {"p_hf3cv_df", Damping::Rational, 1.0, 0.50219999999999998, 0.0, 1.0, 1.0, 0.30630000000000002, 3.9855999999999998, 14.0}, + {"p_pbeh3c_df", Damping::Rational, 1.0, 0.0, 0.0, 1.0, 1.0, 0.48599999999999999, 4.5, 14.0}, + {"p_scan_df", Damping::Rational, 1.0, 0.0, 0.0, 1.0, 1.0, 0.53800000000000003, 5.4199999999999999, 14.0}, + {"p_rscan_df", Damping::Rational, 1.0, 1.08859014, 0.0, 1.0, 1.0, 0.47023427000000001, 5.7340831200000002, 14.0}, + {"p_r2scan_df", Damping::Rational, 1.0, 0.78981345000000003, 0.0, 1.0, 1.0, 0.49484001, 5.7308369399999997, 14.0}, + {"p_r2scanh_df", Damping::Rational, 1.0, 1.1235999999999999, 0.0, 1.0, 1.0, 0.47089999999999999, 5.9157000000000002, 14.0}, + {"p_r2scan0_df", Damping::Rational, 1.0, 1.1846000000000001, 0.0, 1.0, 1.0, 0.45340000000000003, 5.8971999999999998, 14.0}, + {"p_r2scan50_df", Damping::Rational, 1.0, 1.3293999999999999, 0.0, 1.0, 1.0, 0.43109999999999998, 5.9240000000000004, 14.0}, + {"p_wb97x_df", Damping::Rational, 1.0, 0.2641, 0.0, 1.0, 1.0, 0.0, 5.4958999999999998, 14.0}, + {"p_wb97m_df", Damping::Rational, 1.0, 0.39079999999999998, 0.0, 1.0, 1.0, 0.56599999999999995, 3.1280000000000001, 14.0}, + {"p_b97m_df", Damping::Rational, 1.0, 0.1384, 0.0, 1.0, 1.0, -0.078, 5.5945999999999998, 14.0}, + {"p_pbehpbe_df", Damping::Rational, 1.0, 1.1152, 0.0, 1.0, 1.0, 0.0, 6.7183999999999999, 14.0}, + {"p_xlyp_df", Damping::Rational, 1.0, 1.5669, 0.0, 1.0, 1.0, 0.0809, 5.3166000000000002, 14.0}, + {"p_mpwpw_df", Damping::Rational, 1.0, 1.7974000000000001, 0.0, 1.0, 1.0, 0.31680000000000003, 4.7732000000000001, 14.0}, + {"p_hcth407_df", Damping::Rational, 1.0, 0.64900000000000002, 0.0, 1.0, 1.0, 0.0, 4.8162000000000003, 14.0}, + {"p_revtpss_df", Damping::Rational, 1.0, 1.4023000000000001, 0.0, 1.0, 1.0, 0.44259999999999999, 4.4722999999999997, 14.0}, + {"p_tauhcth_df", Damping::Rational, 1.0, 1.2625999999999999, 0.0, 1.0, 1.0, 0.0, 5.6162000000000001, 14.0}, + {"p_b3p_df", Damping::Rational, 1.0, 3.3210999999999999, 0.0, 1.0, 1.0, 0.46010000000000001, 4.9294000000000002, 14.0}, + {"p_b1p_df", Damping::Rational, 1.0, 3.5680999999999998, 0.0, 1.0, 1.0, 0.47239999999999999, 4.9858000000000002, 14.0}, + {"p_b1lyp_df", Damping::Rational, 1.0, 2.1166999999999998, 0.0, 1.0, 1.0, 0.1986, 5.3875000000000002, 14.0}, + {"p_mpwb1k_df", Damping::Rational, 1.0, 0.94989999999999997, 0.0, 1.0, 1.0, 0.1474, 6.6223000000000001, 14.0}, + {"p_mpw1pw_df", Damping::Rational, 1.0, 1.8744000000000001, 0.0, 1.0, 1.0, 0.3342, 4.9819000000000004, 14.0}, + {"p_mpw1kcis_df", Damping::Rational, 1.0, 1.0892999999999999, 0.0, 1.0, 1.0, 0.057599999999999998, 5.5313999999999997, 14.0}, + {"p_mpwkcis1k_df", Damping::Rational, 1.0, 1.2875000000000001, 0.0, 1.0, 1.0, 0.085500000000000007, 5.8960999999999997, 14.0}, + {"p_pbeh1pbe_df", Damping::Rational, 1.0, 1.4877, 0.0, 1.0, 1.0, 0.0, 7.0385, 14.0}, + {"p_pbe1kcis_df", Damping::Rational, 1.0, 0.76880000000000004, 0.0, 1.0, 1.0, 0.0, 6.2793999999999999, 14.0}, + {"p_x3lyp_df", Damping::Rational, 1.0, 1.5744, 0.0, 1.0, 1.0, 0.20219999999999999, 5.4184000000000001, 14.0}, + {"p_o3lyp_df", Damping::Rational, 1.0, 1.8170999999999999, 0.0, 1.0, 1.0, 0.096299999999999997, 5.9939999999999998, 14.0}, + {"p_b97_1_df", Damping::Rational, 1.0, 0.48139999999999999, 0.0, 1.0, 1.0, 0.0, 6.2279, 14.0}, + {"p_b97_2_df", Damping::Rational, 1.0, 0.94479999999999997, 0.0, 1.0, 1.0, 0.0, 5.4603000000000002, 14.0}, + {"p_b98_df", Damping::Rational, 1.0, 0.70860000000000001, 0.0, 1.0, 1.0, 0.0, 6.0671999999999997, 14.0}, + {"p_hiss_df", Damping::Rational, 1.0, 1.6112, 0.0, 1.0, 1.0, 0.0, 7.3539000000000003, 14.0}, + {"p_hse03_df", Damping::Rational, 1.0, 1.1243000000000001, 0.0, 1.0, 1.0, 0.0, 6.8888999999999996, 14.0}, + {"p_revtpssh_df", Damping::Rational, 1.0, 1.4076, 0.0, 1.0, 1.0, 0.26600000000000001, 5.3761000000000001, 14.0}, + {"p_revtpss0_df", Damping::Rational, 1.0, 1.6151, 0.0, 1.0, 1.0, 0.2218, 5.7984999999999998, 14.0}, + {"p_tpss1kcis_df", Damping::Rational, 1.0, 1.0542, 0.0, 1.0, 1.0, 0.0, 6.0201000000000002, 14.0}, + {"p_tauhcthhyb_df", Damping::Rational, 1.0, 0.95850000000000002, 0.0, 1.0, 1.0, 0.0, 10.1389, 14.0}, + {"p_m11_df", Damping::Rational, 1.0, 2.8111999999999999, 0.0, 1.0, 1.0, 0.0, 10.1389, 14.0}, + {"p_sogga11x_df", Damping::Rational, 1.0, 1.1426000000000001, 0.0, 1.0, 1.0, 0.13300000000000001, 5.7381000000000002, 14.0}, + {"p_n12sx_df", Damping::Rational, 1.0, 2.4900000000000002, 0.0, 1.0, 1.0, 0.32829999999999998, 5.7897999999999996, 14.0}, + {"p_mn12sx_df", Damping::Rational, 1.0, 1.1674, 0.0, 1.0, 1.0, 0.098299999999999998, 8.0259, 14.0}, + {"p_mn12l_df", Damping::Rational, 1.0, 2.2673999999999999, 0.0, 1.0, 1.0, 0.0, 9.1494, 14.0}, + {"p_mn15_df", Damping::Rational, 1.0, 0.78620000000000001, 0.0, 1.0, 1.0, 2.0971000000000002, 7.5922999999999998, 14.0}, + {"p_lc_whpbe_df", Damping::Rational, 1.0, 1.1908000000000001, 0.0, 1.0, 1.0, 0.27460000000000001, 5.3156999999999996, 14.0}, + {"p_mpw2plyp_df", Damping::Rational, 0.66000000000000003, 0.62229999999999996, 0.0, 1.0, 1.0, 0.41049999999999998, 5.0136000000000003, 14.0}, + {"p_dodscan66_df", Damping::Rational, 0.31519999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.75, 14.0}, + {"p_revdsdblyp_df", Damping::Rational, 0.54510000000000003, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2000000000000002, 14.0}, + {"p_revdsdpbep86_df", Damping::Rational, 0.43769999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5, 14.0}, + {"p_revdsdpbeb95_df", Damping::Rational, 0.36859999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5, 14.0}, + {"p_revdsdpbe_df", Damping::Rational, 0.5746, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5, 14.0}, + {"p_revdodblyp_df", Damping::Rational, 0.61450000000000005, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2000000000000002, 14.0}, + {"p_revdodpbep86_df", Damping::Rational, 0.47699999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5, 14.0}, + {"p_revdodpbeb95_df", Damping::Rational, 0.41070000000000001, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5, 14.0}, + {"p_revdodpbe_df", Damping::Rational, 0.60670000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5, 14.0}, + {"p_drpa75_df", Damping::Rational, 0.37540000000000001, 0.0, 0.0, 1.0, 1.0, 0.0, 4.5048000000000004, 14.0}, + {"p_scs_drpa75_df", Damping::Rational, 0.25280000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 4.5049999999999999, 14.0}, + {"p_optscs_drpa75_df", Damping::Rational, 0.25459999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 4.5049999999999999, 14.0}, + {"p_dsd_pbe_drpa75_df", Damping::Rational, 0.32229999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 4.5049999999999999, 14.0}, + {"p_dsd_pbep86_drpa75_df", Damping::Rational, 0.30120000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 4.5049999999999999, 14.0}, + {"p_dsdpbep86_2011_df", Damping::Rational, 0.41799999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.6500000000000004, 14.0}, + {"p_dsd_svwn5_df", Damping::Rational, 0.46000000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5999999999999996, 14.0}, + {"p_dsd_sp86_df", Damping::Rational, 0.29999999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 5.7999999999999998, 14.0}, + {"p_dsd_slyp_df", Damping::Rational, 0.29999999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5999999999999996, 14.0}, + {"p_dsd_spbe_df", Damping::Rational, 0.40000000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0, 14.0}, + {"p_dsd_bvwn5_df", Damping::Rational, 0.60999999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2000000000000002, 14.0}, + {"p_dsd_blyp_2013_df", Damping::Rational, 0.56999999999999995, 0.0, 0.0, 1.0, 1.0, 0.0, 5.4000000000000004, 14.0}, + {"p_dsd_bpbe_df", Damping::Rational, 1.22, 0.0, 0.0, 1.0, 1.0, 0.0, 6.5999999999999996, 14.0}, + {"p_dsd_bp86_df", Damping::Rational, 0.76000000000000001, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0, 14.0}, + {"p_dsd_bpw91_df", Damping::Rational, 1.1399999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 6.5, 14.0}, + {"p_dsd_bb95_df", Damping::Rational, 1.02, 0.0, 0.0, 1.0, 1.0, 0.0, 6.7999999999999998, 14.0}, + {"p_dsd_pbevwn5_df", Damping::Rational, 0.54000000000000004, 0.0, 0.0, 1.0, 1.0, 0.0, 5.0999999999999996, 14.0}, + {"p_dsd_pbelyp_df", Damping::Rational, 0.42999999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2000000000000002, 14.0}, + {"p_dsdpbe_df", Damping::Rational, 0.78000000000000003, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0999999999999996, 14.0}, + {"p_dsdpbep86_df", Damping::Rational, 0.47999999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5999999999999996, 14.0}, + {"p_dsd_pbepw91_df", Damping::Rational, 0.72999999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0, 14.0}, + {"p_dsdpbeb95_df", Damping::Rational, 0.60999999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 6.2000000000000002, 14.0}, + {"p_dsd_pbehb95_df", Damping::Rational, 0.57999999999999996, 0.0, 0.0, 1.0, 1.0, 0.0, 6.2000000000000002, 14.0}, + {"p_dsd_pbehp86_df", Damping::Rational, 0.46000000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5999999999999996, 14.0}, + {"p_dsd_mpwlyp_df", Damping::Rational, 0.47999999999999998, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2999999999999998, 14.0}, + {"p_dsd_mpwpw91_df", Damping::Rational, 0.90000000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 6.2000000000000002, 14.0}, + {"p_dsd_mpwp86_df", Damping::Rational, 0.58999999999999997, 0.0, 0.0, 1.0, 1.0, 0.0, 5.7999999999999998, 14.0}, + {"p_dsd_mpwpbe_df", Damping::Rational, 0.95999999999999996, 0.0, 0.0, 1.0, 1.0, 0.0, 6.2999999999999998, 14.0}, + {"p_dsd_mpwb95_df", Damping::Rational, 0.81999999999999995, 0.0, 0.0, 1.0, 1.0, 0.0, 6.5999999999999996, 14.0}, + {"p_dsd_hsepbe_df", Damping::Rational, 0.79000000000000004, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0999999999999996, 14.0}, + {"p_dsd_hsepw91_df", Damping::Rational, 0.73999999999999999, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0, 14.0}, + {"p_dsd_hsep86_df", Damping::Rational, 0.46000000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5999999999999996, 14.0}, + {"p_dsd_hselyp_df", Damping::Rational, 0.40000000000000002, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2000000000000002, 14.0}, + {"p_dsd_tpss_df", Damping::Rational, 0.71999999999999997, 0.0, 0.0, 1.0, 1.0, 0.0, 6.5, 14.0}, + {"p_dsd_tpssb95_df", Damping::Rational, 0.91000000000000003, 0.0, 0.0, 1.0, 1.0, 0.0, 7.9000000000000004, 14.0}, + {"p_dsd_olyp_df", Damping::Rational, 0.93000000000000005, 0.0, 0.0, 1.0, 1.0, 0.0, 5.7999999999999998, 14.0}, + {"p_dsd_xlyp_df", Damping::Rational, 0.51000000000000001, 0.0, 0.0, 1.0, 1.0, 0.0, 5.2999999999999998, 14.0}, + {"p_dsd_xb95_df", Damping::Rational, 0.92000000000000004, 0.0, 0.0, 1.0, 1.0, 0.0, 6.7000000000000002, 14.0}, + {"p_dsd_b98_df", Damping::Rational, 0.070000000000000007, 0.0, 0.0, 1.0, 1.0, 0.0, 3.7000000000000002, 14.0}, + {"p_dsd_bmk_df", Damping::Rational, 0.17000000000000001, 0.0, 0.0, 1.0, 1.0, 0.0, 3.8999999999999999, 14.0}, + {"p_dsd_thcth_df", Damping::Rational, 0.39000000000000001, 0.0, 0.0, 1.0, 1.0, 0.0, 4.7999999999999998, 14.0}, + {"p_dsd_hcth407_df", Damping::Rational, 0.53000000000000003, 0.0, 0.0, 1.0, 1.0, 0.0, 5.0, 14.0}, + {"p_dod_svwn5_df", Damping::Rational, 0.56999999999999995, 0.0, 0.0, 1.0, 1.0, 0.0, 5.5999999999999996, 14.0}, + {"p_dod_blyp_df", Damping::Rational, 0.95999999999999996, 0.0, 0.0, 1.0, 1.0, 0.0, 5.0999999999999996, 14.0}, + {"p_dod_pbe_df", Damping::Rational, 0.91000000000000003, 0.0, 0.0, 1.0, 1.0, 0.0, 5.9000000000000004, 14.0}, + {"p_dod_pbep86_df", Damping::Rational, 0.71999999999999997, 0.0, 0.0, 1.0, 1.0, 0.0, 5.4000000000000004, 14.0}, + {"p_dod_pbeb95_df", Damping::Rational, 0.70999999999999996, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0, 14.0}, + {"p_dod_hsep86_df", Damping::Rational, 0.68999999999999995, 0.0, 0.0, 1.0, 1.0, 0.0, 5.4000000000000004, 14.0}, + {"p_dod_pbehb95_df", Damping::Rational, 0.67000000000000004, 0.0, 0.0, 1.0, 1.0, 0.0, 6.0, 14.0}, + {"p_slaterdiracexchange_df", Damping::Zero, 1.0, -1.9570000000000001, 0.0, 0.999, 0.69699999999999995, 0.40000000000000002, 5.0, 14.0}, + {"p_blyp_df", Damping::Zero, 1.0, 1.6819999999999999, 0.0, 1.0940000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_bp_df", Damping::Zero, 1.0, 1.6830000000000001, 0.0, 1.139, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b97d_df", Damping::Zero, 1.0, 0.90900000000000003, 0.0, 0.89200000000000002, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b973c_df", Damping::Zero, 1.0, 1.5, 0.0, 1.0600000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revpbe_df", Damping::Zero, 1.0, 1.01, 0.0, 0.92300000000000004, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbe_df", Damping::Zero, 1.0, 0.72199999999999998, 0.0, 1.2170000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbesol_df", Damping::Zero, 1.0, 0.61199999999999999, 0.0, 1.345, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_rpw86pbe_df", Damping::Zero, 1.0, 0.90100000000000002, 0.0, 1.224, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_rpbe_df", Damping::Zero, 1.0, 0.51400000000000001, 0.0, 0.872, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_tpss_df", Damping::Zero, 1.0, 1.105, 0.0, 1.1659999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b3lyp_df", Damping::Zero, 1.0, 1.7030000000000001, 0.0, 1.2609999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b3lyp_g_df", Damping::Zero, 1.0, 1.7030000000000001, 0.0, 1.2609999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_dm21_df", Damping::Zero, 1.0, 1.7030000000000001, 0.0, 1.2609999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_dm21m_df", Damping::Zero, 1.0, 1.7030000000000001, 0.0, 1.2609999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_dm21mc_df", Damping::Zero, 1.0, 1.7030000000000001, 0.0, 1.2609999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_dm21mu_df", Damping::Zero, 1.0, 1.7030000000000001, 0.0, 1.2609999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbe0_df", Damping::Zero, 1.0, 0.92800000000000005, 0.0, 1.2869999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_hse06_df", Damping::Zero, 1.0, 0.109, 0.0, 1.129, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revpbe38_df", Damping::Zero, 1.0, 0.86199999999999999, 0.0, 1.0209999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pw6b95_df", Damping::Zero, 1.0, 0.86199999999999999, 0.0, 1.532, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_tpss0_df", Damping::Zero, 1.0, 1.242, 0.0, 1.252, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b2plyp_df", Damping::Zero, 0.64000000000000001, 1.022, 0.0, 1.427, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pwpb95_df", Damping::Zero, 0.81999999999999995, 0.70499999999999996, 0.0, 1.5569999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b2gpplyp_df", Damping::Zero, 0.56000000000000005, 0.76000000000000001, 0.0, 1.5860000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_ptpss_df", Damping::Zero, 0.75, 0.879, 0.0, 1.5409999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_hf_df", Damping::Zero, 1.0, 1.746, 0.0, 1.1579999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpwlyp_df", Damping::Zero, 1.0, 1.0980000000000001, 0.0, 1.2390000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_bpbe_df", Damping::Zero, 1.0, 2.0329999999999999, 0.0, 1.087, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_bhlyp_df", Damping::Zero, 1.0, 1.4419999999999999, 0.0, 1.3700000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_tpssh_df", Damping::Zero, 1.0, 1.2190000000000001, 0.0, 1.2230000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pwb6k_df", Damping::Zero, 1.0, 0.55000000000000004, 0.0, 1.6599999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b1b95_df", Damping::Zero, 1.0, 1.8680000000000001, 0.0, 1.613, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_bop_df", Damping::Zero, 1.0, 1.9750000000000001, 0.0, 0.92900000000000005, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_olyp_df", Damping::Zero, 1.0, 1.764, 0.0, 0.80600000000000005, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_opbe_df", Damping::Zero, 1.0, 2.0550000000000002, 0.0, 0.83699999999999997, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_ssb_df", Damping::Zero, 1.0, 0.66300000000000003, 0.0, 1.2150000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revssb_df", Damping::Zero, 1.0, 0.56000000000000005, 0.0, 1.2210000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_otpss_df", Damping::Zero, 1.0, 1.494, 0.0, 1.1279999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b3pw91_df", Damping::Zero, 1.0, 1.7749999999999999, 0.0, 1.1759999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revpbe0_df", Damping::Zero, 1.0, 0.79200000000000004, 0.0, 0.94899999999999995, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbe38_df", Damping::Zero, 1.0, 0.998, 0.0, 1.333, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpw1b95_df", Damping::Zero, 1.0, 1.1180000000000001, 0.0, 1.605, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpwb1k_df", Damping::Zero, 1.0, 1.0609999999999999, 0.0, 1.671, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_bmk_df", Damping::Zero, 1.0, 2.1680000000000001, 0.0, 1.931, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_camb3lyp_df", Damping::Zero, 1.0, 1.2170000000000001, 0.0, 1.3779999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_lcwpbe_df", Damping::Zero, 1.0, 1.2789999999999999, 0.0, 1.355, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m05_df", Damping::Zero, 1.0, 0.59499999999999997, 0.0, 1.373, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m052x_df", Damping::Zero, 1.0, 0.0, 0.0, 1.417, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m06l_df", Damping::Zero, 1.0, 0.0, 0.0, 1.581, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m06_df", Damping::Zero, 1.0, 0.0, 0.0, 1.325, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m062x_df", Damping::Zero, 1.0, 0.0, 0.0, 1.619, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m06hf_df", Damping::Zero, 1.0, 0.0, 0.0, 1.446, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_hcth120_df", Damping::Zero, 1.0, 1.206, 0.0, 1.2210000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_scan_df", Damping::Zero, 1.0, 0.0, 0.0, 1.3240000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_wb97x_df", Damping::Zero, 1.0, 1.0, 0.0, 1.2809999999999999, 1.0940000000000001, 0.40000000000000002, 5.0, 14.0}, + {"p_pw1pw_df", Damping::Zero, 1.0, 1.1786000000000001, 0.0, 1.4967999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbehpbe_df", Damping::Zero, 1.0, 1.401, 0.0, 1.5703, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_xlyp_df", Damping::Zero, 1.0, 0.74470000000000003, 0.0, 0.93840000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpwpw_df", Damping::Zero, 1.0, 1.9467000000000001, 0.0, 1.3725000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_hcth407_df", Damping::Zero, 1.0, 2.7694000000000001, 0.0, 4.0426000000000002, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revtpss_df", Damping::Zero, 1.0, 1.3666, 0.0, 1.3491, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_tauhcth_df", Damping::Zero, 1.0, 0.56620000000000004, 0.0, 0.93200000000000005, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b3p_df", Damping::Zero, 1.0, 1.1960999999999999, 0.0, 1.1897, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b1p_df", Damping::Zero, 1.0, 1.1209, 0.0, 1.1815, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b1lyp_df", Damping::Zero, 1.0, 1.9467000000000001, 0.0, 1.3725000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpw1lyp_df", Damping::Zero, 1.0, 1.9529000000000001, 0.0, 2.0512000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpw1pw_df", Damping::Zero, 1.0, 1.4758, 0.0, 1.2891999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpw1kcis_df", Damping::Zero, 1.0, 2.2917000000000001, 0.0, 1.7231000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpwkcis1k_df", Damping::Zero, 1.0, 1.7553000000000001, 0.0, 1.4853000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbeh1pbe_df", Damping::Zero, 1.0, 1.0429999999999999, 0.0, 1.3718999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pbe1kcis_df", Damping::Zero, 1.0, 1.7934000000000001, 0.0, 3.6355, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_x3lyp_df", Damping::Zero, 1.0, 0.29899999999999999, 0.0, 1.0, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_o3lyp_df", Damping::Zero, 1.0, 1.8058000000000001, 0.0, 1.4059999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b97_1_df", Damping::Zero, 1.0, 1.6417999999999999, 0.0, 3.7924000000000002, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b97_2_df", Damping::Zero, 1.0, 1.6417999999999999, 0.0, 1.7065999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_b98_df", Damping::Zero, 1.0, 1.9077999999999999, 0.0, 2.6894999999999998, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_hiss_df", Damping::Zero, 1.0, 0.76149999999999995, 0.0, 1.3338000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_hse03_df", Damping::Zero, 1.0, 1.0156000000000001, 0.0, 1.3944000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revtpssh_df", Damping::Zero, 1.0, 1.2504, 0.0, 1.3224, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_revtpss0_df", Damping::Zero, 1.0, 1.0649, 0.0, 1.2881, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_tpss1kcis_df", Damping::Zero, 1.0, 2.0901999999999998, 0.0, 1.7728999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_tauhcthhyb_df", Damping::Zero, 1.0, 1.6302000000000001, 0.0, 1.5001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pkzb_df", Damping::Zero, 1.0, 0.0, 0.0, 0.63270000000000004, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_n12_df", Damping::Zero, 1.0, 2.3915999999999999, 0.0, 1.3492999999999999, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mpw2plyp_df", Damping::Zero, 0.66000000000000003, 0.75290000000000001, 0.0, 1.5527, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m08hx_df", Damping::Zero, 1.0, 0.0, 0.0, 1.6247, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_m11l_df", Damping::Zero, 1.0, 1.1129, 0.0, 2.3933, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_mn15l_df", Damping::Zero, 1.0, 0.0, 0.0, 3.3388, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_pwp_df", Damping::Zero, 1.0, 0.87470000000000003, 0.0, 2.1040000000000001, 1.0, 0.40000000000000002, 5.0, 14.0}, + {"p_cf22d_df", Damping::Zero, 1.0, 0.0, 0.0, 1.53, 1.0, 0.40000000000000002, 5.0, 14.0} +}; diff --git a/source/source_hamilt/module_vdw/data/d3_method_aliases.inc b/source/source_hamilt/module_vdw/data/d3_method_aliases.inc new file mode 100644 index 00000000000..6f860aa1b75 --- /dev/null +++ b/source/source_hamilt/module_vdw/data/d3_method_aliases.inc @@ -0,0 +1,207 @@ +// Generated by tools/05_param_generation/generate_d3_data.py; do not edit. +// Numerical specification: s-dftd3 v1.5.0 (c1d5b8d79dbe938431069e9509d704deb1a72d23). +// param.f90: sha256=27d80cb394567154069e12bad881648f7bb0fe71edf9f4b412d9851215d3c2e4 + +static const MethodAlias kMethodAliases[] = { + {"b1b95", "p_b1b95_df"}, + {"b88b95", "p_b1b95_df"}, + {"b1lyp", "p_b1lyp_df"}, + {"b1p", "p_b1p_df"}, + {"b1p86", "p_b1p_df"}, + {"b2gpplyp", "p_b2gpplyp_df"}, + {"b2plyp", "p_b2plyp_df"}, + {"b3lyp", "p_b3lyp_df"}, + {"b3lyp5", "p_b3lyp_df"}, + {"b3lypg", "p_b3lyp_g_df"}, + {"b3lyp3", "p_b3lyp_g_df"}, + {"b3lyp/631gd", "p_b3lyp_631gd_df"}, + {"b3p", "p_b3p_df"}, + {"b3p86", "p_b3p_df"}, + {"b3pw91", "p_b3pw91_df"}, + {"b86bpbe", "p_b86bpbe_df"}, + {"b86bpbe0", "p_b86bpbe0_df"}, + {"b971", "p_b97_1_df"}, + {"b972", "p_b97_2_df"}, + {"b97d", "p_b97d_df"}, + {"b973c", "p_b973c_df"}, + {"b97m", "p_b97m_df"}, + {"b98", "p_b98_df"}, + {"bhlyp", "p_bhlyp_df"}, + {"bhandhlyp", "p_bhlyp_df"}, + {"blyp", "p_blyp_df"}, + {"bmk", "p_bmk_df"}, + {"bop", "p_bop_df"}, + {"bp", "p_bp_df"}, + {"bp86", "p_bp_df"}, + {"bpbe", "p_bpbe_df"}, + {"camb3lyp", "p_camb3lyp_df"}, + {"cf22d", "p_cf22d_df"}, + {"dftb3", "p_dftb3_df"}, + {"dm21", "p_dm21_df"}, + {"dm21m", "p_dm21m_df"}, + {"dm21mc", "p_dm21mc_df"}, + {"dm21mu", "p_dm21mu_df"}, + {"drpa75", "p_drpa75_df"}, + {"dsdsvwn5", "p_dsd_svwn5_df"}, + {"dsdsp86", "p_dsd_sp86_df"}, + {"dsdslyp", "p_dsd_slyp_df"}, + {"dsdspbe", "p_dsd_spbe_df"}, + {"dsdbvwn5", "p_dsd_bvwn5_df"}, + {"dsdblyp", "p_dsdblyp_df"}, + {"dsdblyp_2013", "p_dsd_blyp_2013_df"}, + {"dsdblypfc", "p_dsdblypfc_df"}, + {"dsdbpbe", "p_dsd_bpbe_df"}, + {"dsdbp86", "p_dsd_bp86_df"}, + {"dsdbpw91", "p_dsd_bpw91_df"}, + {"dsdbb95", "p_dsd_bb95_df"}, + {"dsdpbevwn5", "p_dsd_pbevwn5_df"}, + {"dsdpbelyp", "p_dsd_pbelyp_df"}, + {"dsdpbe", "p_dsdpbe_df"}, + {"dsdpbepbe", "p_dsdpbe_df"}, + {"dsdpbedrpa75", "p_dsd_pbe_drpa75_df"}, + {"dsdpbep86", "p_dsdpbep86_df"}, + {"dsdpbep86_2011", "p_dsdpbep86_2011_df"}, + {"dsdpbep86drpa75", "p_dsd_pbep86_drpa75_df"}, + {"dsdpbepw91", "p_dsd_pbepw91_df"}, + {"dsdpbeb95", "p_dsdpbeb95_df"}, + {"dsdpbehb95", "p_dsd_pbehb95_df"}, + {"dsdpbehp86", "p_dsd_pbehp86_df"}, + {"dsdmpwlyp", "p_dsd_mpwlyp_df"}, + {"dsdmpwpw91", "p_dsd_mpwpw91_df"}, + {"dsdmpwp86", "p_dsd_mpwp86_df"}, + {"dsdmpwpbe", "p_dsd_mpwpbe_df"}, + {"dsdmpwb95", "p_dsd_mpwb95_df"}, + {"dsdhsepbe", "p_dsd_hsepbe_df"}, + {"dsdhsepw91", "p_dsd_hsepw91_df"}, + {"dsdhsep86", "p_dsd_hsep86_df"}, + {"dsdhselyp", "p_dsd_hselyp_df"}, + {"dsdtpss", "p_dsd_tpss_df"}, + {"dsdtpsstpss", "p_dsd_tpss_df"}, + {"dsdtpssb95", "p_dsd_tpssb95_df"}, + {"dsdolyp", "p_dsd_olyp_df"}, + {"dsdxlyp", "p_dsd_xlyp_df"}, + {"dsdxb95", "p_dsd_xb95_df"}, + {"dsdb98", "p_dsd_b98_df"}, + {"dsdbmk", "p_dsd_bmk_df"}, + {"dsdthcth", "p_dsd_thcth_df"}, + {"dsdhcth407", "p_dsd_hcth407_df"}, + {"dodsvwn5", "p_dod_svwn5_df"}, + {"dodblyp", "p_dod_blyp_df"}, + {"dodpbe", "p_dod_pbe_df"}, + {"dodpbepbe", "p_dod_pbe_df"}, + {"dodpbep86", "p_dod_pbep86_df"}, + {"dodpbeb95", "p_dod_pbeb95_df"}, + {"dodhsep86", "p_dod_hsep86_df"}, + {"dodpbehb95", "p_dod_pbehb95_df"}, + {"dodscan66", "p_dodscan66_df"}, + {"hcth120", "p_hcth120_df"}, + {"hcth407", "p_hcth407_df"}, + {"hcth/407", "p_hcth407_df"}, + {"hf", "p_hf_df"}, + {"hf/minis", "p_hf_minis_df"}, + {"hf/mixed", "p_hf_mixed_df"}, + {"hf/sv", "p_hf_sv_df"}, + {"hf3c", "p_hf3c_df"}, + {"hf3cv", "p_hf3cv_df"}, + {"hiss", "p_hiss_df"}, + {"hse03", "p_hse03_df"}, + {"hse06", "p_hse06_df"}, + {"hsesol", "p_hsesol_df"}, + {"lcwhpbe", "p_lc_whpbe_df"}, + {"lcomegahpbe", "p_lc_whpbe_df"}, + {"lcωhpbe", "p_lc_whpbe_df"}, + {"lcwpbe", "p_lcwpbe_df"}, + {"m05", "p_m05_df"}, + {"m052x", "p_m052x_df"}, + {"m06", "p_m06_df"}, + {"m062x", "p_m062x_df"}, + {"m06hf", "p_m06hf_df"}, + {"m06l", "p_m06l_df"}, + {"m08hx", "p_m08hx_df"}, + {"m11", "p_m11_df"}, + {"m11l", "p_m11l_df"}, + {"mn12l", "p_mn12l_df"}, + {"mn12sx", "p_mn12sx_df"}, + {"mn15", "p_mn15_df"}, + {"mn15l", "p_mn15l_df"}, + {"mpw1b95", "p_mpw1b95_df"}, + {"mpw1kcis", "p_mpw1kcis_df"}, + {"mpw1pw", "p_mpw1pw_df"}, + {"mpw1pw91", "p_mpw1pw_df"}, + {"mpw2plyp", "p_mpw2plyp_df"}, + {"mpwb1k", "p_mpwb1k_df"}, + {"mpwlyp", "p_mpwlyp_df"}, + {"mpwpw", "p_mpwpw_df"}, + {"mpwpw91", "p_mpwpw_df"}, + {"mpw1lyp", "p_mpw1lyp_df"}, + {"mpwkcis1k", "p_mpwkcis1k_df"}, + {"ms2", "p_ms2_df"}, + {"ms2h", "p_ms2h_df"}, + {"n12", "p_n12_df"}, + {"n12sx", "p_n12sx_df"}, + {"o3lyp", "p_o3lyp_df"}, + {"olyp", "p_olyp_df"}, + {"opbe", "p_opbe_df"}, + {"optscsdrpa75", "p_optscs_drpa75_df"}, + {"otpss", "p_otpss_df"}, + {"pbe", "p_pbe_df"}, + {"pbe0", "p_pbe0_df"}, + {"pbeh", "p_pbe0_df"}, + {"pbe1kcis", "p_pbe1kcis_df"}, + {"pbe38", "p_pbe38_df"}, + {"pbeh1pbe", "p_pbeh1pbe_df"}, + {"pbeh3c", "p_pbeh3c_df"}, + {"pbehpbe", "p_pbehpbe_df"}, + {"pbesol", "p_pbesol_df"}, + {"pkzb", "p_pkzb_df"}, + {"ptpss", "p_ptpss_df"}, + {"pwp", "p_pwp_df"}, + {"pw91p86", "p_pwp_df"}, + {"pw1pw", "p_pw1pw_df"}, + {"pw6b95", "p_pw6b95_df"}, + {"pw91", "p_pw91_df"}, + {"pwb6k", "p_pwb6k_df"}, + {"pwgga", "p_pwgga_df"}, + {"pwpb95", "p_pwpb95_df"}, + {"r2scan", "p_r2scan_df"}, + {"r2scanh", "p_r2scanh_df"}, + {"r2scan0", "p_r2scan0_df"}, + {"r2scan50", "p_r2scan50_df"}, + {"revdodblyp", "p_revdodblyp_df"}, + {"revdodpbe", "p_revdodpbe_df"}, + {"revdodpbep86", "p_revdodpbep86_df"}, + {"revdodpbeb95", "p_revdodpbeb95_df"}, + {"revdsdblyp", "p_revdsdblyp_df"}, + {"revdsdpbe", "p_revdsdpbe_df"}, + {"revdsdpbep86", "p_revdsdpbep86_df"}, + {"revdsdpbeb95", "p_revdsdpbeb95_df"}, + {"revpbe", "p_revpbe_df"}, + {"revpbe0", "p_revpbe0_df"}, + {"revpbe38", "p_revpbe38_df"}, + {"revssb", "p_revssb_df"}, + {"revtpss", "p_revtpss_df"}, + {"revtpss0", "p_revtpss0_df"}, + {"revtpssh", "p_revtpssh_df"}, + {"rpbe", "p_rpbe_df"}, + {"rpw86pbe", "p_rpw86pbe_df"}, + {"rscan", "p_rscan_df"}, + {"scan", "p_scan_df"}, + {"scsdrpa75", "p_scs_drpa75_df"}, + {"skala1.0", "p_skala_df"}, + {"skala1.1", "p_skala_df"}, + {"slaterdiracexchange", "p_slaterdiracexchange_df"}, + {"sogga11x", "p_sogga11x_df"}, + {"ssb", "p_ssb_df"}, + {"tauhcth", "p_tauhcth_df"}, + {"τhcth", "p_tauhcth_df"}, + {"tauhcthhyb", "p_tauhcthhyb_df"}, + {"τhcthhyb", "p_tauhcthhyb_df"}, + {"tpss", "p_tpss_df"}, + {"tpss0", "p_tpss0_df"}, + {"tpss1kcis", "p_tpss1kcis_df"}, + {"tpssh", "p_tpssh_df"}, + {"wb97m", "p_wb97m_df"}, + {"wb97x", "p_wb97x_df"}, + {"x3lyp", "p_x3lyp_df"}, + {"xlyp", "p_xlyp_df"} +}; diff --git a/source/source_hamilt/module_vdw/data/d3_reference.inc b/source/source_hamilt/module_vdw/data/d3_reference.inc new file mode 100644 index 00000000000..6d252268d97 --- /dev/null +++ b/source/source_hamilt/module_vdw/data/d3_reference.inc @@ -0,0 +1,11239 @@ +// Generated by tools/05_param_generation/generate_d3_data.py; do not edit. +// Numerical specification: s-dftd3 v1.5.0 (c1d5b8d79dbe938431069e9509d704deb1a72d23). +// reference.f90: sha256=6551131d1d2c6fa186de0eb753f862b935bb60024dd74cf0eefb650eed9b126b +// r4r2.f90: sha256=c339eec5d337fed885fbb3bff521f9c972bedcf368a435e24e58c110f6dd1925 +// vdwrad.f90: sha256=3f08b5755bfd643d6dbb56fd544c117145473a4b27138978a25d0475af985575 +// covrad.f90: sha256=fdbd599664a7f113633d96110531d810fdc8e54b6db26d4f584120d9c7cec314 +// codata2018.f90: sha256=47c4abbc7f9dddb3bba1c89563b45e792304bc56723f1c4b05fc978aa5d3704d + +static const unsigned char kReferenceCount[104] = { + 0, 2, 1, 2, 3, 5, 5, 4, 3, 2, 1, 2, 3, 4, 5, 4, + 3, 2, 1, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 2, 2, 4, + 5, 4, 3, 2, 1, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, + 2, 4, 5, 4, 3, 2, 1, 2, 3, 3, 1, 2, 2, 2, 2, 2, + 2, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 2, + 2, 4, 5, 4, 3, 2, 1, 2, 3, 7, 5, 7, 6, 7, 7, 6, + 6, 5, 6, 7, 7, 6, 7, 7 +}; + +static const double kReferenceCn[728] = { + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, + 0.91180000000000005, 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.98650000000000004, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.98080000000000001, 1.9697, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.97060000000000002, 1.9440999999999999, 2.9127999999999998, 4.5856000000000003, -1.0, -1.0, + 0.0, 0.98680000000000001, 1.9984999999999999, 2.9986999999999999, 3.9843999999999999, -1.0, -1.0, + 0.0, 0.99439999999999995, 2.0143, 2.9903, -1.0, -1.0, -1.0, + 0.0, 0.99250000000000005, 1.9886999999999999, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.99819999999999998, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96840000000000004, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96279999999999999, 1.9496, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96479999999999999, 1.9311, 2.9146000000000001, -1.0, -1.0, -1.0, + 0.0, 0.95069999999999999, 1.9435, 2.9407000000000001, 3.8677000000000001, -1.0, -1.0, + 0.0, 0.99470000000000003, 2.0102000000000002, 2.9859, -1.0, -1.0, -1.0, + 0.0, 0.99480000000000002, 1.9903, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.99719999999999998, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.97670000000000001, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.98309999999999997, 1.9349000000000001, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8627, 2.8999000000000001, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8299000000000001, 3.8675000000000002, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9137999999999999, 2.911, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8269, 10.6191, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.6406000000000001, 9.8849, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.6483000000000001, 9.1376000000000008, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.7149000000000001, 2.9262999999999999, 7.7785000000000002, -1.0, -1.0, -1.0, + 0.0, 1.7937000000000001, 6.5457999999999998, 6.2918000000000003, -1.0, -1.0, -1.0, + 0.0, 0.95760000000000001, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9419, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96009999999999995, 1.9315, 2.9232999999999998, -1.0, -1.0, -1.0, + 0.0, 0.94340000000000002, 1.9447000000000001, 2.9186000000000001, 3.8972000000000002, -1.0, -1.0, + 0.0, 0.9889, 1.9793000000000001, 2.9708999999999999, -1.0, -1.0, -1.0, + 0.0, 0.99009999999999998, 1.9812000000000001, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.99739999999999995, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.9738, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.98009999999999997, 1.9142999999999999, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9153, 2.8902999999999999, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9355, 3.9106000000000001, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9544999999999999, 2.9224999999999999, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9419999999999999, 11.0556, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.6681999999999999, 9.5402000000000005, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8584000000000001, 8.8895, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9003000000000001, 2.9695999999999998, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.863, 5.7095000000000002, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96789999999999998, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9539, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96330000000000005, 1.9378, 2.9352999999999998, -1.0, -1.0, -1.0, + 0.0, 0.95140000000000002, 1.9504999999999999, 2.9258999999999999, 3.9123000000000001, -1.0, -1.0, + 0.0, 0.97489999999999999, 1.9522999999999999, 2.9315000000000002, -1.0, -1.0, -1.0, + 0.0, 0.98109999999999997, 1.9639, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.99680000000000002, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.9909, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.97970000000000002, 1.8467, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9373, 2.9175, -1.0, -1.0, -1.0, -1.0, + 2.7991000000000001, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9424999999999999, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9455, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9413, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9300000000000002, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8286, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.8732000000000002, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9085999999999999, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.8965000000000001, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9241999999999999, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9281999999999999, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9245999999999999, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.8481999999999998, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 2.9218999999999999, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9254, 3.8839999999999999, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9459, 2.8988, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9292, 10.9153, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8104, 9.8054000000000006, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8857999999999999, 9.1526999999999994, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.8648, 2.9424000000000001, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9188000000000001, 6.6669, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.98460000000000003, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 1.9896, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.92669999999999997, 1.9301999999999999, 2.9420000000000002, -1.0, -1.0, -1.0, + 0.0, 0.93830000000000002, 1.9356, 2.9081000000000001, 3.9098000000000002, -1.0, -1.0, + 0.0, 0.98199999999999998, 1.9655, 2.9500000000000002, -1.0, -1.0, -1.0, + 0.0, 0.98150000000000004, 1.9639, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.99539999999999995, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.97050000000000003, -1.0, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.96609999999999996, 1.9251, -1.0, -1.0, -1.0, -1.0, + 0.0, 0.98019999999999996, 1.9444999999999999, 2.907, 3.8174000000000001, 4.6722999999999999, 5.5598999999999998, + 0.0, 0.98470000000000002, 1.956, 2.9302000000000001, 3.8997000000000002, -1.0, -1.0, + 0.0, 0.9647, 1.9078999999999999, 2.9037000000000002, 3.8711000000000002, 4.9093999999999998, 4.5317999999999996, + 0.0, 0.97660000000000002, 2.8887999999999998, 3.9129, 4.1181000000000001, 5.9187000000000003, -1.0, + 0.0, 0.98380000000000001, 1.9499, 2.9159000000000002, 3.9358, 4.9069000000000003, 5.9005000000000001, + 0.0, 0.95369999999999999, 1.9439, 2.9323000000000001, 3.9441000000000002, 4.9192, 5.8887999999999998, + 0.0, 0.9163, 1.8563000000000001, 2.8822999999999999, 4.8005000000000004, 5.7793999999999999, -1.0, + 0.0, 0.97619999999999996, 1.9288000000000001, 2.8929, 3.8167, 4.7477999999999998, 5.6866000000000003, + 0.0, 0.97050000000000003, 1.9511000000000001, 2.9262000000000001, 3.9342000000000001, -1.0, -1.0, + 0.0, 0.95809999999999995, 1.9123000000000001, 2.9327000000000001, 3.9104999999999999, 5.8285, -1.0, + 0.0, 0.93459999999999999, 1.8815999999999999, 2.9075000000000002, 3.8704999999999998, 4.8131000000000004, 5.7244000000000002, + 0.0, 0.94999999999999996, 1.9165000000000001, 2.9377, 3.8956, 4.8540000000000001, 5.8159999999999998, + 0.0, 0.97099999999999997, 1.9563999999999999, 2.9514999999999998, 3.9352999999999998, -1.0, -1.0, + 0.0, 0.97219999999999995, 1.9604999999999999, 2.9451999999999998, 3.9296000000000002, 4.2582000000000004, 4.5510999999999999, + 0.0, 0.95689999999999997, 1.9215, 2.8957999999999999, 3.7644000000000002, 4.6807999999999996, 5.5938999999999997 +}; + +static const unsigned int kReferenceC6Offset[5356] = { + 0, 4, 6, 7, 11, 13, 17, 23, 26, 32, + 41, 51, 56, 66, 81, 106, 116, 121, 131, 146, + 171, 196, 204, 208, 216, 228, 248, 268, 284, 290, + 293, 299, 308, 323, 338, 350, 359, 363, 365, 369, + 375, 385, 395, 403, 409, 413, 415, 416, 418, 421, + 426, 431, 435, 438, 440, 441, 445, 447, 451, 457, + 467, 477, 485, 491, 495, 497, 501, 507, 510, 516, + 525, 540, 555, 567, 576, 582, 585, 591, 600, 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41282, 41294, 41318, 41348, 41372, 41390, + 41402, 41408, 41420, 41438, 41480, 41510, 41552, 41588, 41630, 41672, + 41708, 41720, 41726, 41738, 41756, 41786, 41816, 41840, 41858, 41870, + 41876, 41888, 41906, 41930, 41960, 41984, 42002, 42014, 42020, 42032, + 42050, 42068, 42086, 42104, 42122, 42140, 42158, 42182, 42206, 42218, + 42230, 42254, 42284, 42308, 42326, 42338, 42344, 42356, 42374, 42392, + 42410, 42428, 42446, 42464, 42482, 42500, 42518, 42530, 42542, 42566, + 42596, 42620, 42638, 42650, 42656, 42668, 42686, 42704, 42710, 42722, + 42734, 42746, 42758, 42770, 42782, 42794, 42806, 42818, 42830, 42842, + 42854, 42866, 42884, 42902, 42920, 42938, 42956, 42974, 42992, 43004, + 43016, 43040, 43070, 43094, 43112, 43124, 43130, 43142, 43160, 43202, + 43232, 43274, 43310, 43352, 43394, 43430, 43466, 43476, 43481, 43491, + 43506, 43531, 43556, 43576, 43591, 43601, 43606, 43616, 43631, 43651, + 43676, 43696, 43711, 43721, 43726, 43736, 43751, 43766, 43781, 43796, + 43811, 43826, 43841, 43861, 43881, 43891, 43901, 43921, 43946, 43966, + 43981, 43991, 43996, 44006, 44021, 44036, 44051, 44066, 44081, 44096, + 44111, 44126, 44141, 44151, 44161, 44181, 44206, 44226, 44241, 44251, + 44256, 44266, 44281, 44296, 44301, 44311, 44321, 44331, 44341, 44351, + 44361, 44371, 44381, 44391, 44401, 44411, 44421, 44431, 44446, 44461, + 44476, 44491, 44506, 44521, 44536, 44546, 44556, 44576, 44601, 44621, + 44636, 44646, 44651, 44661, 44676, 44711, 44736, 44771, 44801, 44836, + 44871, 44901, 44931, 44956, 44968, 44974, 44986, 45004, 45034, 45064, + 45088, 45106, 45118, 45124, 45136, 45154, 45178, 45208, 45232, 45250, + 45262, 45268, 45280, 45298, 45316, 45334, 45352, 45370, 45388, 45406, + 45430, 45454, 45466, 45478, 45502, 45532, 45556, 45574, 45586, 45592, + 45604, 45622, 45640, 45658, 45676, 45694, 45712, 45730, 45748, 45766, + 45778, 45790, 45814, 45844, 45868, 45886, 45898, 45904, 45916, 45934, + 45952, 45958, 45970, 45982, 45994, 46006, 46018, 46030, 46042, 46054, + 46066, 46078, 46090, 46102, 46114, 46132, 46150, 46168, 46186, 46204, + 46222, 46240, 46252, 46264, 46288, 46318, 46342, 46360, 46372, 46378, + 46390, 46408, 46450, 46480, 46522, 46558, 46600, 46642, 46678, 46714, + 46744, 46780, 46794, 46801, 46815, 46836, 46871, 46906, 46934, 46955, + 46969, 46976, 46990, 47011, 47039, 47074, 47102, 47123, 47137, 47144, + 47158, 47179, 47200, 47221, 47242, 47263, 47284, 47305, 47333, 47361, + 47375, 47389, 47417, 47452, 47480, 47501, 47515, 47522, 47536, 47557, + 47578, 47599, 47620, 47641, 47662, 47683, 47704, 47725, 47739, 47753, + 47781, 47816, 47844, 47865, 47879, 47886, 47900, 47921, 47942, 47949, + 47963, 47977, 47991, 48005, 48019, 48033, 48047, 48061, 48075, 48089, + 48103, 48117, 48131, 48152, 48173, 48194, 48215, 48236, 48257, 48278, + 48292, 48306, 48334, 48369, 48397, 48418, 48432, 48439, 48453, 48474, + 48523, 48558, 48607, 48649, 48698, 48747, 48789, 48831, 48866, 48908, + 48957, 48971, 48978, 48992, 49013, 49048, 49083, 49111, 49132, 49146, + 49153, 49167, 49188, 49216, 49251, 49279, 49300, 49314, 49321, 49335, + 49356, 49377, 49398, 49419, 49440, 49461, 49482, 49510, 49538, 49552, + 49566, 49594, 49629, 49657, 49678, 49692, 49699, 49713, 49734, 49755, + 49776, 49797, 49818, 49839, 49860, 49881, 49902, 49916, 49930, 49958, + 49993, 50021, 50042, 50056, 50063, 50077, 50098, 50119, 50126, 50140, + 50154, 50168, 50182, 50196, 50210, 50224, 50238, 50252, 50266, 50280, + 50294, 50308, 50329, 50350, 50371, 50392, 50413, 50434, 50455, 50469, + 50483, 50511, 50546, 50574, 50595, 50609, 50616, 50630, 50651, 50700, + 50735, 50784, 50826, 50875, 50924, 50966, 51008, 51043, 51085, 51134, + 51183, 51195, 51201, 51213, 51231, 51261, 51291, 51315, 51333, 51345, + 51351, 51363, 51381, 51405, 51435, 51459, 51477, 51489, 51495, 51507, + 51525, 51543, 51561, 51579, 51597, 51615, 51633, 51657, 51681, 51693, + 51705, 51729, 51759, 51783, 51801, 51813, 51819, 51831, 51849, 51867, + 51885, 51903, 51921, 51939, 51957, 51975, 51993, 52005, 52017, 52041, + 52071, 52095, 52113, 52125, 52131, 52143, 52161, 52179, 52185, 52197, + 52209, 52221, 52233, 52245, 52257, 52269, 52281, 52293, 52305, 52317, + 52329, 52341, 52359, 52377, 52395, 52413, 52431, 52449, 52467, 52479, + 52491, 52515, 52545, 52569, 52587, 52599, 52605, 52617, 52635, 52677, + 52707, 52749, 52785, 52827, 52869, 52905, 52941, 52971, 53007, 53049, + 53091, 53127, 53141, 53148, 53162, 53183, 53218, 53253, 53281, 53302, + 53316, 53323, 53337, 53358, 53386, 53421, 53449, 53470, 53484, 53491, + 53505, 53526, 53547, 53568, 53589, 53610, 53631, 53652, 53680, 53708, + 53722, 53736, 53764, 53799, 53827, 53848, 53862, 53869, 53883, 53904, + 53925, 53946, 53967, 53988, 54009, 54030, 54051, 54072, 54086, 54100, + 54128, 54163, 54191, 54212, 54226, 54233, 54247, 54268, 54289, 54296, + 54310, 54324, 54338, 54352, 54366, 54380, 54394, 54408, 54422, 54436, + 54450, 54464, 54478, 54499, 54520, 54541, 54562, 54583, 54604, 54625, + 54639, 54653, 54681, 54716, 54744, 54765, 54779, 54786, 54800, 54821, + 54870, 54905, 54954, 54996, 55045, 55094, 55136, 55178, 55213, 55255, + 55304, 55353, 55395, 55444, 55458, 55465, 55479, 55500, 55535, 55570, + 55598, 55619, 55633, 55640, 55654, 55675, 55703, 55738, 55766, 55787, + 55801, 55808, 55822, 55843, 55864, 55885, 55906, 55927, 55948, 55969, + 55997, 56025, 56039, 56053, 56081, 56116, 56144, 56165, 56179, 56186, + 56200, 56221, 56242, 56263, 56284, 56305, 56326, 56347, 56368, 56389, + 56403, 56417, 56445, 56480, 56508, 56529, 56543, 56550, 56564, 56585, + 56606, 56613, 56627, 56641, 56655, 56669, 56683, 56697, 56711, 56725, + 56739, 56753, 56767, 56781, 56795, 56816, 56837, 56858, 56879, 56900, + 56921, 56942, 56956, 56970, 56998, 57033, 57061, 57082, 57096, 57103, + 57117, 57138, 57187, 57222, 57271, 57313, 57362, 57411, 57453, 57495, + 57530, 57572, 57621, 57670, 57712, 57761 +}; + +static const double kReferenceC6[57810] = { + 3.0266999999999999, 4.7378999999999998, 4.7378999999999998, 7.5915999999999997, 2.0834999999999999, 3.1286999999999998, + 1.5583, 38.944800000000001, 68.939099999999996, 14.3165, 24.057300000000001, 22.1508, + 8.7773000000000003, 1163.4454000000001, 282.2106, 282.2106, 85.319699999999997, 24.441500000000001, + 41.3078, 18.465599999999998, 30.7866, 12.5931, 20.4039, 14.8246, + 11.4655, 8.1628000000000007, 494.61900000000003, 148.13229999999999, 352.21600000000001, 107.50830000000001, + 194.70359999999999, 66.200900000000004, 257.48630000000003, 186.34530000000001, 113.96769999999999, 186.34530000000001, + 135.84450000000001, 84.400000000000006, 113.96769999999999, 84.400000000000006, 55.136400000000002, 17.314299999999999, + 28.276700000000002, 14.723699999999999, 23.841200000000001, 12.495200000000001, 20.059699999999999, 9.7471999999999994, + 15.3531, 9.2091999999999992, 14.4541, 11.0975, 9.5836000000000006, 8.2585999999999995, + 6.6433999999999997, 6.3181000000000003, 283.73079999999999, 93.672899999999998, 231.42089999999999, 77.663300000000007, + 188.7611, 64.255300000000005, 129.98750000000001, 47.033799999999999, 120.6628, 43.974600000000002, + 161.59710000000001, 119.08150000000001, 76.722999999999999, 133.72649999999999, 98.993799999999993, 64.430099999999996, + 110.41849999999999, 82.143000000000001, 53.991900000000001, 80.427599999999998, 60.523400000000002, 40.9358, + 75.131100000000004, 56.652700000000003, 38.474499999999999, 107.1777, 89.742900000000006, 74.986500000000007, + 56.4116, 52.960599999999999, 89.742900000000006, 75.368600000000001, 63.168500000000002, 47.857999999999997, + 44.988799999999998, 74.986500000000007, 63.168500000000002, 53.1128, 40.519199999999998, 38.139800000000001, + 56.4116, 47.857999999999997, 40.519199999999998, 31.4436, 29.680399999999999, 52.960599999999999, + 44.988799999999998, 38.139800000000001, 29.680399999999999, 28.031500000000001, 12.1402, 19.2653, + 11.3932, 18.057500000000001, 9.4202999999999992, 14.7623, 8.8209999999999997, 13.799200000000001, + 7.3662000000000001, 11.3299, 8.1841000000000008, 7.7065000000000001, 6.5026999999999999, 6.1196000000000002, + 5.2567000000000004, 169.90299999999999, 60.085999999999999, 160.459, 56.346800000000002, 123.77070000000001, + 44.932000000000002, 115.9498, 41.971299999999999, 87.818299999999994, 33.215800000000002, 102.956, + 77.095100000000002, 51.562800000000003, 96.543099999999995, 72.316199999999995, 48.307200000000002, 76.755200000000002, + 57.880499999999998, 39.281399999999998, 71.681799999999996, 54.076999999999998, 36.697699999999998, 56.466200000000001, + 43.061999999999998, 29.881900000000002, 71.279399999999995, 60.299599999999998, 50.908999999999999, 39.244900000000001, + 37.004199999999997, 66.798599999999993, 56.529499999999999, 47.746200000000002, 36.816600000000001, 34.7226, + 54.0854, 45.963200000000001, 38.983400000000003, 30.3536, 28.676300000000001, 50.530299999999997, + 42.964599999999997, 36.4604, 28.412099999999999, 26.8506, 40.8962, 34.999000000000002, + 29.8916, 23.620999999999999, 22.3797, 49.113, 46.068100000000001, 37.841900000000003, + 35.4129, 29.283000000000001, 46.068100000000001, 43.245199999999997, 35.521900000000002, 33.253999999999998, + 27.520600000000002, 37.841900000000003, 35.521900000000002, 29.360199999999999, 27.5063, 22.951699999999999, + 35.4129, 33.253999999999998, 27.5063, 25.780899999999999, 21.537700000000001, 29.283000000000001, + 27.520600000000002, 22.951699999999999, 21.537700000000001, 18.206700000000001, 8.7171000000000003, 13.516400000000001, + 8.1417000000000002, 12.598000000000001, 7.6609999999999996, 11.821400000000001, 6.7746000000000004, 10.3987, + 6.1379999999999999, 5.7601000000000004, 5.4558999999999997, 4.8836000000000004, 108.4854, 40.294400000000003, + 101.2701, 37.493899999999996, 94.006, 35.019399999999997, 81.977000000000004, 30.6022, + 68.645799999999994, 52.0852, 35.790199999999999, 63.857999999999997, 48.488500000000002, 33.327399999999997, + 59.598300000000002, 45.316400000000002, 31.2407, 52.023699999999998, 39.647799999999997, 27.422499999999999, + 49.113199999999999, 41.901499999999999, 35.677799999999998, 28.012899999999998, 26.508299999999998, 45.731900000000003, + 39.043300000000002, 33.267699999999998, 26.148099999999999, 24.752500000000001, 42.834800000000001, 36.606299999999997, + 31.222100000000001, 24.591899999999999, 23.289999999999999, 37.5685, 32.164400000000001, 27.484200000000001, + 21.720500000000001, 20.5886, 34.814599999999999, 32.700899999999997, 27.170400000000001, 25.479900000000001, + 21.419899999999998, 32.4848, 30.541, 25.3827, 23.813600000000001, 20.046800000000001, + 30.5305, 28.6938, 23.8965, 22.427900000000001, 18.917200000000001, 26.935099999999998, + 25.331800000000001, 21.148800000000001, 19.866900000000001, 16.8169, 25.2685, 23.6295, + 22.279399999999999, 19.770700000000001, 23.6295, 22.124099999999999, 20.850100000000001, 18.518000000000001, + 22.279399999999999, 20.850100000000001, 19.6768, 17.492799999999999, 19.770700000000001, 18.518000000000001, + 17.492799999999999, 15.5817, 6.718, 10.2371, 6.0575000000000001, 9.1812000000000005, + 5.3716999999999997, 8.0847999999999995, 4.8948999999999998, 4.4592999999999998, 4.0179, 76.961299999999994, + 29.557500000000001, 67.931200000000004, 26.270800000000001, 58.670299999999997, 22.893000000000001, 50.1252, + 38.413200000000003, 26.895399999999999, 44.4968, 34.198300000000003, 24.059200000000001, 38.7027, + 29.8523, 21.1282, 36.724699999999999, 31.535399999999999, 27.024699999999999, 21.498899999999999, + 20.399799999999999, 32.813600000000001, 28.232700000000001, 24.241599999999998, 19.357099999999999, 18.383099999999999, + 28.7713, 24.8185, 21.364799999999999, 17.142399999999999, 16.2987, 26.5929, + 25.009699999999999, 20.959700000000002, 19.694299999999998, 16.7544, 23.911999999999999, 22.517800000000001, + 18.903400000000001, 17.774999999999999, 15.1751, 21.142800000000001, 19.908999999999999, 16.785499999999999, + 15.8009, 13.5525, 19.654599999999999, 18.412800000000001, 17.409300000000002, 15.524900000000001, + 17.7698, 16.677499999999998, 15.7631, 14.0793, 15.836399999999999, 14.859999999999999, + 14.0807, 12.607699999999999, 15.5059, 14.0764, 12.627700000000001, 14.0764, + 12.8161, 11.5009, 12.627700000000001, 11.5009, 10.370799999999999, 5.1616, + 7.7441000000000004, 4.2671999999999999, 6.2999999999999998, 3.8824999999999998, 3.3077000000000001, 55.093299999999999, + 21.7605, 42.0627, 17.173300000000001, 36.7453, 28.409800000000001, 20.208300000000001, + 28.861499999999999, 22.5413, 16.3185, 27.482099999999999, 23.736899999999999, 20.459199999999999, + 16.460699999999999, 15.6578, 22.0931, 19.2029, 16.653099999999998, 13.5581, + 12.9291, 20.282699999999998, 19.0974, 16.1312, 15.1883, 13.054600000000001, + 16.6373, 15.685700000000001, 13.3529, 12.597, 10.9391, 15.2418, + 14.301500000000001, 13.561299999999999, 12.1511, 12.710699999999999, 11.946999999999999, 11.357100000000001, + 10.221399999999999, 12.183400000000001, 11.099399999999999, 10.0222, 10.2867, 9.4047999999999998, + 8.5396999999999998, 9.6915999999999993, 8.2738999999999994, 8.2738999999999994, 7.1341000000000001, 4.0111999999999997, + 5.9402999999999997, 3.1025, 40.473100000000002, 16.338799999999999, 27.486699999999999, 21.406700000000001, + 15.4176, 20.902200000000001, 18.142399999999999, 15.7127, 12.7577, 12.1608, + 15.673999999999999, 14.771599999999999, 12.562900000000001, 11.8513, 10.271599999999999, 11.947900000000001, + 11.224299999999999, 10.673999999999999, 9.6050000000000004, 9.6606000000000005, 8.8252000000000006, 8.0175000000000001, + 7.7690999999999999, 6.6950000000000003, 6.2896000000000001, 46.8232, 82.564099999999996, 20.756699999999999, + 34.995199999999997, 26.8628, 12.7287, 1367.3271999999999, 335.34500000000003, 425.71609999999998, + 125.8245, 587.45630000000006, 418.64879999999999, 232.80600000000001, 218.65719999999999, 158.32679999999999, + 96.512500000000003, 338.72120000000001, 276.56709999999998, 225.7843, 156.1138, 145.00200000000001, + 136.95359999999999, 113.4016, 93.715900000000005, 68.275499999999994, 63.8123, 203.76310000000001, + 192.37289999999999, 148.76179999999999, 139.37530000000001, 105.9248, 87.395600000000002, 82.014399999999995, + 65.273899999999998, 61.017400000000002, 48.162199999999999, 130.65629999999999, 121.9601, 113.3031, + 98.880600000000001, 58.485300000000002, 54.445399999999999, 50.867199999999997, 44.492400000000004, 93.026300000000006, + 82.182000000000002, 71.099900000000005, 42.891100000000002, 38.122700000000002, 33.263599999999997, 66.842299999999994, + 51.2498, 31.606000000000002, 24.956, 49.279899999999998, 23.7745, 1608.0286000000001, + 505.43630000000002, 505.43630000000002, 186.1052, 38.353099999999998, 65.3703, 31.991299999999999, + 54.1021, 21.837, 35.918999999999997, 23.032, 19.4648, 13.849600000000001, + 830.81560000000002, 240.1627, 670.03300000000002, 195.70570000000001, 370.81900000000002, 120.7808, + 418.21640000000002, 301.3777, 181.1653, 340.2602, 246.2227, 149.38319999999999, + 208.67689999999999, 153.1575, 97.810100000000006, 258.13029999999998, 212.99789999999999, 175.3914, + 126.5425, 118.0748, 212.21799999999999, 175.56460000000001, 144.97829999999999, 105.30540000000001, + 98.372399999999999, 136.9932, 114.419, 95.357500000000002, 71.302300000000002, 66.869600000000005, + 162.60820000000001, 152.613, 120.73860000000001, 112.821, 88.262, 134.92269999999999, + 126.6657, 100.5817, 93.997799999999998, 74.002799999999993, 90.330500000000001, 84.617800000000003, + 68.298400000000001, 63.794400000000003, 51.352499999999999, 107.61499999999999, 100.1443, 93.412999999999997, + 81.535200000000003, 89.964600000000004, 83.770300000000006, 78.176000000000002, 68.314099999999996, 61.837200000000003, + 57.5398, 53.880299999999998, 47.2059, 78.224999999999994, 69.367500000000007, 60.298299999999998, + 65.760900000000007, 58.430300000000003, 50.866900000000001, 46.034700000000001, 41.060499999999998, 35.966500000000003, + 57.160499999999999, 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1819.9985999999999, 1533.4781, + 824.56669999999997, 960.41869999999994, 1256.3139000000001, 0.0, 1773.4516000000001, 1526.9364, + 816.89779999999996, 1130.4812999999999, 1432.7355, 1458.329, 1486.7741000000001, 1402.3543999999999, + 1190.395, 685.21379999999999, 887.38610000000006, 1100.6541, 1118.9721, 1139.5965000000001, + 1171.5156999999999, 998.28840000000002, 579.06010000000003, 748.7287, 925.95360000000005, 941.1771, + 958.26999999999998, 796.86800000000005, 678.79740000000004, 423.46269999999998, 522.92529999999999, 630.23379999999997, + 639.80229999999995, 650.58090000000004, 1390.7116000000001, 1219.7458999999999, 637.56410000000005, 916.71559999999999, + 1166.1405999999999, 1187.3504, 1210.614, 1460.6135999999999, 1250.9530999999999, 692.72109999999998, + 928.28139999999996, 1165.3764000000001, 1185.3995, 1207.761, 1763.5585000000001, 1508.7045000000001, + 817.88599999999997, 1109.5487000000001, 1403.1958, 1427.7705000000001, 1455.2221999999999, 1971.0962999999999, + 1377.5559000000001, 1165.3518999999999, 767.82370000000003, 1732.4423999999999, 1524.0708999999999, 1839.3510000000001, + 1377.5559000000001, 1112.1186, 933.01639999999998, 652.43679999999995, 1079.4333999999999, 1145.9186, + 1372.3478, 1165.3518999999999, 933.01639999999998, 786.12350000000004, 552.88630000000001, 928.60109999999997, + 966.63059999999996, 1154.3396, 767.82370000000003, 652.43679999999995, 552.88630000000001, 410.6336, + 599.38340000000005, 655.39059999999995, 769.62260000000003, 1732.4423999999999, 1079.4333999999999, 928.60109999999997, + 599.38340000000005, 1670.3668, 1267.7140999999999, 1523.4255000000001, 1524.0708999999999, 1145.9186, + 966.63059999999996, 655.39059999999995, 1267.7140999999999, 1226.1632, 1475.5319999999999, 1839.3510000000001, + 1372.3478, 1154.3396, 769.62260000000003, 1523.4255000000001, 1475.5319999999999, 1784.4793999999999 +}; + +static const double kCovalentRadius[104] = { + 0.0, 0.80628314650472122, 1.1590320231005369, 3.0235617993927044, 2.3684567428576182, 1.9401188212769855, + 1.8897261246204402, 1.78894073130735, 1.58736994468117, 1.6125662930094424, 1.6881553379942602, 3.5274887659581551, + 3.1495435410340673, 2.8471873610947966, 2.620420226140344, 2.7715983161099795, 2.5700275294837991, 2.4944384844989811, + 2.4188494395141635, 4.4345573057759671, 3.8802376425539711, 3.3511143276602477, 3.0739544960492493, 3.0487581477209771, + 2.7715983161099795, 2.6960092711251615, 2.620420226140344, 2.5196348328272538, 2.4944384844989811, 2.5448311811555264, + 2.7464019677817069, 2.8219910127665244, 2.7464019677817069, 2.8975800577513415, 2.7715983161099795, 2.8723837094230689, + 2.9479727544078869, 4.7621098340435095, 4.2077901708215135, 3.7038632042560629, 3.5022924176298824, 3.3259179793319751, + 3.1243471927057946, 2.8975800577513415, 2.8471873610947966, 2.8471873610947966, 2.7212056194534342, 2.8975800577513415, + 3.099150844377522, 3.2251325860188849, 3.17473988936234, 3.17473988936234, 3.099150844377522, 3.3259179793319751, + 3.3007216310037024, 5.2660368006089602, 4.4345573057759671, 4.0818084291801515, 3.7038632042560629, 3.9810230358670613, + 3.9558266875387886, 3.930630339210516, 3.9054339908822433, 3.8046485975691531, 3.8298449458974257, 3.8046485975691531, + 3.7794522492408804, 3.7542559009126082, 3.7542559009126082, 3.7290595525843355, 3.8550412942256984, 3.6786668559277902, + 3.451899720973338, 3.3007216310037024, 3.099150844377522, 2.9731691027361591, 2.9227764060796142, 2.7967946644382518, + 2.8219910127665244, 2.8471873610947966, 3.3259179793319751, 3.2755252826754302, 3.2755252826754302, 3.4267033726450653, + 3.3007216310037024, 3.4770960693016097, 3.5778814626147, 5.0644660139827797, 4.5605390474173291, 4.2077901708215135, + 3.9810230358670613, 3.8298449458974257, 3.8550412942256984, 3.8802376425539711, 3.9054339908822433, 3.7542559009126082, + 3.7542559009126082, 3.8046485975691531, 3.8046485975691531, 3.7290595525843355, 3.7794522492408804, 3.930630339210516, + 3.9810230358670613, 3.653470507599518 +}; + +static const double kR4R2[104] = { + 0.0, 2.0073489980568899, 1.5663713191197939, 5.019869279580627, 3.8537903419880015, 3.6444659393318353, + 3.1049282206129809, 2.7117524212163846, 2.5936168242020377, 2.3882524992135985, 2.2152251517733568, 6.5858554765764312, + 5.4629596588968861, 5.6521665824928302, 4.8828490693715114, 4.2972756769707336, 4.0410889621486934, 3.7293234964336643, + 3.4467727589836006, 7.9776274615364162, 7.0762394424824118, 6.6084406720011986, 6.2879137754450483, 6.0772870539213262, + 5.5464309903432181, 5.8049117133682575, 5.5841560583852772, 5.4137452777772639, 5.2849722814578488, 5.2259281283712582, + 5.0981714744181961, 6.1214969158821679, 5.5408374261338009, 5.0669689002570761, 4.8700510092075282, 4.5908964300321058, + 4.3117629804988118, 9.5546171211079258, 8.6739608927142857, 7.9721018483208512, 7.4343990304814112, 6.5871185720723107, + 6.195362041346371, 6.0151730164200075, 5.8162339941054615, 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SOURCES vdw_test.cpp vdwd3_evaluator_test.cpp ) if(ENABLE_DFTD4) diff --git a/source/source_hamilt/module_vdw/test/vdw_test.cpp b/source/source_hamilt/module_vdw/test/vdw_test.cpp index f08c92482f3..995e8d0a731 100644 --- a/source/source_hamilt/module_vdw/test/vdw_test.cpp +++ b/source/source_hamilt/module_vdw/test/vdw_test.cpp @@ -7,14 +7,13 @@ #include "mpi.h" #define private public #include "source_hamilt/module_vdw/vdwd2_parameters.h" -#include "source_hamilt/module_vdw/vdwd3_parameters.h" #include "source_hamilt/module_vdw/vdwd2.h" +#undef private #include "source_hamilt/module_vdw/vdwd3.h" #ifdef __DFTD4 #include "source_hamilt/module_vdw/vdwd4.h" #endif #include "source_hamilt/module_vdw/vdw.h" -#undef private /************************************************ * unit test of class VDW and related functions @@ -28,7 +27,7 @@ * - vdw::Vdw::evaluate(): * Calculate the requested vdW energy, force and stress in one evaluation. * - Vdwd2Parameters::initial_parameters() -* - Vdwd3Parameters::initial_parameters() +* - native s-dftd3-compatible D3 adapter */ pseudo::pseudo() @@ -377,18 +376,14 @@ class vdwd3Test: public testing::Test }}}}; construct_ucell(structure,ucell); + input.dft_functional = "pbe"; input.vdw_method = "d3_0"; - input.vdw_s6 = "1.0"; - input.vdw_s8 = "0.7875"; - input.vdw_a1 = "0.4289"; - input.vdw_a2 = "4.4407"; input.vdw_abc = false; input.vdw_cutoff_type = "radius"; input.vdw_radius_unit = "Bohr"; - input.vdw_cutoff_radius = "95"; + input.vdw_cutoff_radius = "60"; input.vdw_cn_thr_unit = "Bohr"; input.vdw_cn_thr = 40; - input.vdw_cutoff_period = {3,3,3}; } void TearDown(){ @@ -396,47 +391,30 @@ class vdwd3Test: public testing::Test } }; -TEST_F(vdwd3Test, D30Default) -{ - vdw::Vdwd3 vdwd3_test(ucell); - vdwd3_test.parameter().initial_parameters("pbe", input); - - EXPECT_EQ(vdwd3_test.parameter().s6(), 1.0); - EXPECT_EQ(vdwd3_test.parameter().s18(), 0.7875); - EXPECT_EQ(vdwd3_test.parameter().rs6(), 0.4289); - EXPECT_EQ(vdwd3_test.parameter().rs18(), 4.4407); - EXPECT_EQ(vdwd3_test.parameter().abc(), false); - EXPECT_EQ(vdwd3_test.parameter().version(), "d3_0"); - EXPECT_EQ(vdwd3_test.parameter().model(), "radius"); - EXPECT_EQ(vdwd3_test.parameter().rthr2(), std::pow(95, 2)); - EXPECT_EQ(vdwd3_test.parameter().cn_thr2(), std::pow(40, 2)); -} - -TEST_F(vdwd3Test, D30UnitA) +TEST_F(vdwd3Test, AutomaticXcInferenceFromPseudopotential) { - input.vdw_radius_unit = "A"; - input.vdw_cn_thr_unit = "A"; - vdw::Vdwd3 vdwd3_test(ucell); + input.dft_functional = "default"; + ucell.atoms[0].ncpp.xc_func = "GGA_X_PBE+GGA_C_PBE"; - const std::string xc = "pbe"; - vdwd3_test.parameter().initial_parameters(xc, input); + testing::internal::CaptureStdout(); + auto vdw_solver = vdw::make_vdw(ucell, input); + testing::internal::GetCapturedStdout(); - EXPECT_EQ(vdwd3_test.parameter().rthr2(), std::pow(95/ModuleBase::BOHR_TO_A, 2)); - EXPECT_EQ(vdwd3_test.parameter().cn_thr2(), std::pow(40/ModuleBase::BOHR_TO_A, 2)); + const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); + EXPECT_NEAR(result.energy, -0.022043153033290883, 1E-10); } -TEST_F(vdwd3Test, D30Period) +TEST_F(vdwd3Test, FullyCustomParametersDoNotRequireKnownFunctional) { - input.vdw_cutoff_type = "period"; - vdw::Vdwd3 vdwd3_test(ucell); - - const std::string xc = "pbe"; - vdwd3_test.parameter().initial_parameters(xc, input); - vdwd3_test.init(); - std::vector rep_vdw_ref = {input.vdw_cutoff_period.x, input.vdw_cutoff_period.y, input.vdw_cutoff_period.z}; + input.dft_functional = "not-a-known-d3-functional"; + input.vdw_s6 = "1.0"; + input.vdw_s8 = "0.722"; + input.vdw_a1 = "1.217"; + input.vdw_a2 = "1.0"; - EXPECT_EQ(vdwd3_test.parameter().period(), input.vdw_cutoff_period); - EXPECT_EQ(vdwd3_test.rep_vdw_, rep_vdw_ref); + auto vdw_solver = vdw::make_vdw(ucell, input); + const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); + EXPECT_NEAR(result.energy, -0.022043153033290883, 1E-10); } TEST_F(vdwd3Test, D30GetEnergy) @@ -444,21 +422,21 @@ TEST_F(vdwd3Test, D30GetEnergy) auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene,-0.20932367230529664,1E-10); + EXPECT_NEAR(ene, -0.022043153033290883, 1E-10); } TEST_F(vdwd3Test, D30GetForce) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, false)); - EXPECT_NEAR(result.energy, -0.20932367230529664, 1E-10); + EXPECT_NEAR(result.energy, -0.022043153033290883, 1E-10); ASSERT_TRUE(result.has_force); EXPECT_FALSE(result.has_stress); const std::vector>& force = result.force; - EXPECT_NEAR(force[0].x, -0.032450975169023302,1e-12); + EXPECT_NEAR(force[0].x, -0.00079560409324726114,1e-12); EXPECT_NEAR(force[0].y, 0.0,1e-12); EXPECT_NEAR(force[0].z, 0.0,1e-12); - EXPECT_NEAR(force[1].x, 0.032450975169023302,1e-12); + EXPECT_NEAR(force[1].x, 0.00079560409324726114,1e-12); EXPECT_NEAR(force[1].y, 0.0,1e-12); EXPECT_NEAR(force[1].z, 0.0,1e-12); } @@ -467,19 +445,19 @@ TEST_F(vdwd3Test, D30GetStress) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, true)); - EXPECT_NEAR(result.energy, -0.20932367230529664, 1E-10); + EXPECT_NEAR(result.energy, -0.022043153033290883, 1E-10); ASSERT_TRUE(result.has_force); ASSERT_TRUE(result.has_stress); const ModuleBase::Matrix3& stress = result.stress; - EXPECT_NEAR(stress.e11, -0.0011141545452036336,1e-12); + EXPECT_NEAR(stress.e11, 3.719638454389264e-05,1e-12); EXPECT_NEAR(stress.e12, 0.0,1e-12); EXPECT_NEAR(stress.e13, 0.0,1e-12); EXPECT_NEAR(stress.e21, 0.0,1e-12); - EXPECT_NEAR(stress.e22, -0.0012740017248971929,1e-12); - EXPECT_NEAR(stress.e23, 0.00049503596239307496,1e-12); + EXPECT_NEAR(stress.e22, 4.5226077638555907e-05,1e-12); + EXPECT_NEAR(stress.e23, -1.2732393110133044e-05,1e-12); EXPECT_NEAR(stress.e31, 0.0,1e-12); - EXPECT_NEAR(stress.e32, 0.00049503596239307496,1e-12); - EXPECT_NEAR(stress.e33, -0.0012740017248971936,1e-12); + EXPECT_NEAR(stress.e32, -1.2732393110133044e-05,1e-12); + EXPECT_NEAR(stress.e33, 4.5226077638555961e-05,1e-12); } TEST_F(vdwd3Test, D3bjGetEnergy) @@ -488,7 +466,7 @@ TEST_F(vdwd3Test, D3bjGetEnergy) auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene,-0.047458675421836918,1E-10); + EXPECT_NEAR(ene, -0.047425367813039881, 1E-10); } TEST_F(vdwd3Test, D3bjGetForce) @@ -496,14 +474,14 @@ TEST_F(vdwd3Test, D3bjGetForce) input.vdw_method = "d3_bj"; auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, false)); - EXPECT_NEAR(result.energy, -0.047458675421836918, 1E-10); + EXPECT_NEAR(result.energy, -0.047425367813039881, 1E-10); ASSERT_TRUE(result.has_force); EXPECT_FALSE(result.has_stress); const std::vector>& force = result.force; - EXPECT_NEAR(force[0].x, -0.0026006968781200602,1e-12); + EXPECT_NEAR(force[0].x, -0.0025992693513955879,1e-12); EXPECT_NEAR(force[0].y, 0.0,1e-12); EXPECT_NEAR(force[0].z, 0.0,1e-12); - EXPECT_NEAR(force[1].x, 0.0026006968781200602,1e-12); + EXPECT_NEAR(force[1].x, 0.0025992693513955879,1e-12); EXPECT_NEAR(force[1].y, 0.0,1e-12); EXPECT_NEAR(force[1].z, 0.0,1e-12); } @@ -513,19 +491,19 @@ TEST_F(vdwd3Test, D3bjGetStress) input.vdw_method = "d3_bj"; auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, true)); - EXPECT_NEAR(result.energy, -0.047458675421836918, 1E-10); + EXPECT_NEAR(result.energy, -0.047425367813039881, 1E-10); ASSERT_TRUE(result.has_force); ASSERT_TRUE(result.has_stress); const ModuleBase::Matrix3& stress = result.stress; - EXPECT_NEAR(stress.e11, -0.00014376286737216365,1e-12); + EXPECT_NEAR(stress.e11, 0.00014355975918208151,1e-12); EXPECT_NEAR(stress.e12, 0.0,1e-12); EXPECT_NEAR(stress.e13, 0.0,1e-12); EXPECT_NEAR(stress.e21, 0.0,1e-12); - EXPECT_NEAR(stress.e22, -0.00015350088004991452,1e-12); - EXPECT_NEAR(stress.e23, 1.8204947825641812e-05,1e-12); + EXPECT_NEAR(stress.e22, 0.00015345761663797616,1e-12); + EXPECT_NEAR(stress.e23, -1.8098500191039634e-05,1e-12); EXPECT_NEAR(stress.e31, 0.0,1e-12); - EXPECT_NEAR(stress.e32, 1.8204947825641816e-05,1e-12); - EXPECT_NEAR(stress.e33, -0.0001535008800499145,1e-12); + EXPECT_NEAR(stress.e32, -1.8098500191039634e-05,1e-12); + EXPECT_NEAR(stress.e33, 0.00015345761663797621,1e-12); } @@ -542,18 +520,14 @@ class vdwd3abcTest: public testing::Test atomtype_{"C", std::vector>{{0.5, 0.5, 0.5}}}}}; construct_ucell(structure,ucell); + input.dft_functional = "pbe"; input.vdw_method = "d3_0"; - input.vdw_s6 = "1.0"; - input.vdw_s8 = "0.7875"; - input.vdw_a1 = "0.4289"; - input.vdw_a2 = "4.4407"; input.vdw_abc = true; input.vdw_cutoff_type = "radius"; input.vdw_radius_unit = "Bohr"; - input.vdw_cutoff_radius = "95"; + input.vdw_cutoff_radius = "60"; input.vdw_cn_thr_unit = "Bohr"; input.vdw_cn_thr = 40; - input.vdw_cutoff_period = {3,3,3}; } void TearDown(){ @@ -562,47 +536,58 @@ class vdwd3abcTest: public testing::Test }; +TEST_F(vdwd3abcTest, InconsistentPseudopotentialXcIsRejected) +{ + input.dft_functional = "default"; + ucell.atoms[0].ncpp.xc_func = "PBE"; + ucell.atoms[1].ncpp.xc_func = "LDA"; + + EXPECT_EXIT(vdw::make_vdw(ucell, input), + ::testing::ExitedWithCode(1), + "XC name automatic inference failed"); +} + TEST_F(vdwd3abcTest, D30GetEnergy) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene,-0.11487062308916372,1E-10); + EXPECT_NEAR(ene, -0.015864414075449858, 1E-10); } TEST_F(vdwd3abcTest, D30GetForce) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, false)); - EXPECT_NEAR(result.energy, -0.11487062308916372, 1E-10); + EXPECT_NEAR(result.energy, -0.015864414075449858, 1E-10); ASSERT_TRUE(result.has_force); EXPECT_FALSE(result.has_stress); const std::vector>& force = result.force; - EXPECT_NEAR(force[0].x, 0.030320738678429094,1e-12); - EXPECT_NEAR(force[0].y, 0.025570534655235538,1e-12); - EXPECT_NEAR(force[0].z, 0.025570534655235538,1e-12); - EXPECT_NEAR(force[1].x, -0.0067036811361536061,1e-12); - EXPECT_NEAR(force[1].y, 0.0037813111009633712,1e-12); - EXPECT_NEAR(force[1].z, 0.0037813111009634614,1e-12); + EXPECT_NEAR(force[0].x, 0.00016186288115074365,1e-12); + EXPECT_NEAR(force[0].y, 9.9736440976901054e-05,1e-12); + EXPECT_NEAR(force[0].z, 9.9736440976900159e-05,1e-12); + EXPECT_NEAR(force[1].x, -0.00062920599106066201,1e-12); + EXPECT_NEAR(force[1].y, -0.00064685147508606591,1e-12); + EXPECT_NEAR(force[1].z, -0.00064685147508606624,1e-12); } TEST_F(vdwd3abcTest, D30GetStress) { auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, true)); - EXPECT_NEAR(result.energy, -0.11487062308916372, 1E-10); + EXPECT_NEAR(result.energy, -0.015864414075449858, 1E-10); ASSERT_TRUE(result.has_force); ASSERT_TRUE(result.has_stress); const ModuleBase::Matrix3& stress = result.stress; - EXPECT_NEAR(stress.e11, -0.00023421562840819491,1e-12); - EXPECT_NEAR(stress.e12, -0.00015112406243413323,1e-12); - EXPECT_NEAR(stress.e13, -0.00015112406243413302,1e-12); - EXPECT_NEAR(stress.e21, -0.00015112406243413323,1e-12); - EXPECT_NEAR(stress.e22, -0.00023139547090668657,1e-12); - EXPECT_NEAR(stress.e23, -0.00014931418741042754,1e-12); - EXPECT_NEAR(stress.e31, -0.00015112406243413302,1e-12); - EXPECT_NEAR(stress.e32, -0.00014931418741042754,1e-12); - EXPECT_NEAR(stress.e33, -0.00023139547090668714,1e-12); + EXPECT_NEAR(stress.e11, 1.4657207278728627e-05,1e-12); + EXPECT_NEAR(stress.e12, -1.0306956117182526e-06,1e-12); + EXPECT_NEAR(stress.e13, -1.0306956117182433e-06,1e-12); + EXPECT_NEAR(stress.e21, -1.030695611718252e-06,1e-12); + EXPECT_NEAR(stress.e22, 1.4496001801156546e-05,1e-12); + EXPECT_NEAR(stress.e23, 2.1639894811627078e-07,1e-12); + EXPECT_NEAR(stress.e31, -1.0306956117182429e-06,1e-12); + EXPECT_NEAR(stress.e32, 2.1639894811627078e-07,1e-12); + EXPECT_NEAR(stress.e33, 1.4496001801156639e-05,1e-12); } TEST_F(vdwd3abcTest, D3bjGetEnergy) @@ -611,7 +596,7 @@ TEST_F(vdwd3abcTest, D3bjGetEnergy) auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); const double ene = result.energy; - EXPECT_NEAR(ene,-0.030667806197006021,1E-10); + EXPECT_NEAR(ene, -0.030643343017809785, 1E-10); } TEST_F(vdwd3abcTest, D3bjGetForce) @@ -619,16 +604,16 @@ TEST_F(vdwd3abcTest, D3bjGetForce) input.vdw_method = "d3_bj"; auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, false)); - EXPECT_NEAR(result.energy, -0.030667806197006021, 1E-10); + EXPECT_NEAR(result.energy, -0.030643343017809785, 1E-10); ASSERT_TRUE(result.has_force); EXPECT_FALSE(result.has_stress); const std::vector>& force = result.force; - EXPECT_NEAR(force[0].x, -0.0010630099217696475,1e-12); - EXPECT_NEAR(force[0].y, -0.0010031953309458587,1e-12); - EXPECT_NEAR(force[0].z, -0.0010031953309458642,1e-12); - EXPECT_NEAR(force[1].x, 0.00015471729604904047,1e-12); - EXPECT_NEAR(force[1].y,-0.00010902508913277635,1e-12); - EXPECT_NEAR(force[1].z, -0.00010902508913277528,1e-12); + EXPECT_NEAR(force[0].x, -0.0010615937672807075,1e-12); + EXPECT_NEAR(force[0].y, -0.0010049781815525646,1e-12); + EXPECT_NEAR(force[0].z, -0.0010049781815525637,1e-12); + EXPECT_NEAR(force[1].x, 0.00015412361886892563,1e-12); + EXPECT_NEAR(force[1].y, -0.00010645287290309901,1e-12); + EXPECT_NEAR(force[1].z, -0.00010645287290309718,1e-12); } TEST_F(vdwd3abcTest, D3bjGetStress) @@ -636,19 +621,19 @@ TEST_F(vdwd3abcTest, D3bjGetStress) input.vdw_method = "d3_bj"; auto vdw_solver = vdw::make_vdw(ucell, input); const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(true, true)); - EXPECT_NEAR(result.energy, -0.030667806197006021, 1E-10); + EXPECT_NEAR(result.energy, -0.030643343017809785, 1E-10); ASSERT_TRUE(result.has_force); ASSERT_TRUE(result.has_stress); const ModuleBase::Matrix3& stress = result.stress; - EXPECT_NEAR(stress.e11, -3.3803329202372578e-05,1e-12); - EXPECT_NEAR(stress.e12, 5.1291622417145846e-06,1e-12); - EXPECT_NEAR(stress.e13, 5.1291622417145889e-06,1e-12); - EXPECT_NEAR(stress.e21, 5.1291622417145863e-06,1e-12); - EXPECT_NEAR(stress.e22, -3.427844212559098e-05,1e-12); - EXPECT_NEAR(stress.e23, 4.3904235877576825e-06,1e-12); - EXPECT_NEAR(stress.e31, 5.1291622417145914e-06,1e-12); - EXPECT_NEAR(stress.e32, 4.3904235877576833e-06,1e-12); - EXPECT_NEAR(stress.e33, -3.4278442125590892e-05,1e-12); + EXPECT_NEAR(stress.e11, 3.3708562067110672e-05,1e-12); + EXPECT_NEAR(stress.e12, -5.0894898532293567e-06,1e-12); + EXPECT_NEAR(stress.e13, -5.089489853229355e-06,1e-12); + EXPECT_NEAR(stress.e21, -5.0894898532293575e-06,1e-12); + EXPECT_NEAR(stress.e22, 3.4194628888933434e-05,1e-12); + EXPECT_NEAR(stress.e23, -4.3710789118572598e-06,1e-12); + EXPECT_NEAR(stress.e31, -5.0894898532293558e-06,1e-12); + EXPECT_NEAR(stress.e32, -4.3710789118572607e-06,1e-12); + EXPECT_NEAR(stress.e33, 3.4194628888933393e-05,1e-12); } #ifdef __DFTD4 diff --git a/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp b/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp new file mode 100644 index 00000000000..6f0e520eadb --- /dev/null +++ b/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp @@ -0,0 +1,559 @@ +#include "source_hamilt/module_vdw/vdwd3_data.h" +#include "source_hamilt/module_vdw/vdwd3_evaluator.h" +#include "source_hamilt/module_vdw/vdwd3_parameters.h" + +#include "gtest/gtest.h" + +#include +#include +#include + +namespace +{ + +using vdw::d3::Cutoffs; +using vdw::d3::Damping; +using vdw::d3::Parameters; +using vdw::d3::Result; +using vdw::d3::Structure; +using vdw::d3::Vec3; + +double& coordinate(Vec3& vector, int component) +{ + if (component == 0) + { + return vector.x; + } + if (component == 1) + { + return vector.y; + } + return vector.z; +} + +double coordinate(const Vec3& vector, int component) +{ + if (component == 0) + { + return vector.x; + } + if (component == 1) + { + return vector.y; + } + return vector.z; +} + +double energy(const Structure& structure, const Parameters& parameters, const Cutoffs& cutoffs) +{ + Result result; + std::string error; + EXPECT_TRUE(vdw::d3::evaluate(structure, parameters, cutoffs, false, result, error)) << error; + return result.energy; +} + +Structure mindless01() +{ + Structure structure; + structure.atomic_numbers = {11, 1, 8, 1, 9, 1, 1, 8, 7, 1, 1, 17, 5, 5, 7, 13}; + structure.positions = { + {-1.85528263484662, 3.58670515364616, -2.41763729306344}, + {4.40178023537845, 0.02338844412653, -4.95457749372945}, + {-2.98706033463438, 4.76252065456814, 1.27043301573532}, + {0.79980886075526, 1.41103455609189, -5.04655321620119}, + {-4.20647469409936, 1.84275767548460, 4.55038084858449}, + {-3.54356121843970, -3.18835665176557, 1.46240021785588}, + {2.70032160109941, 1.06818452504054, -1.73234650374438}, + {3.73114088824361, -2.07001543363453, 2.23160937604731}, + {-1.75306819230397, 0.35951417150421, 1.05323406177129}, + {5.41755788583825, -1.57881830078929, 1.75394002750038}, + {-2.23462868255966, -2.13856505054269, 4.10922285746451}, + {1.01565866207568, -3.21952154552768, -3.36050963020778}, + {2.42119255723593, 0.26626435093114, -3.91862474360560}, + {-3.02526098819107, 2.53667889095925, 2.31664984740423}, + {-2.00438948664892, -2.29235136977220, 2.19782807357059}, + {1.12226554109716, -1.36942007032045, 0.48455055461782}, + }; + return structure; +} + +Structure mindless17() +{ + Structure structure; + structure.atomic_numbers = {12, 5, 1, 6, 14, 5, 9, 9, 1, 1, 9, 1, 1, 8, 1, 1}; + structure.positions = { + {2.68460861953273, -1.46442870252660, 1.67856153340039}, + {-0.18053173984261, -3.96944005202894, -0.80661420861966}, + {-0.58984435587144, -5.98708837691298, -1.71743303841248}, + {1.07719032312989, -1.76303169348468, -2.22950669619910}, + {0.24421210314383, 1.76887707010948, -4.26437232785349}, + {-1.64589939447879, -0.90586156069035, -2.45065764617243}, + {0.71078922997216, 0.88479326169415, 3.64517056373104}, + {5.77984092031648, -2.28654280723977, 2.67325530102119}, + {-3.50012299703202, -1.32272929604435, -1.24933974739626}, + {-0.52632555428452, -3.77091486672575, 1.47071730349011}, + {-0.27536787387566, 4.17239735599888, -2.08796280751818}, + {-1.56874517509641, 4.33699624911296, 0.52992881707066}, + {-1.79332867160074, 5.69507449430072, 3.22335048552804}, + {-2.07387284201988, 4.10380585322630, 2.35332246894739}, + {-0.64011933245457, 2.42620166307914, 3.12632079492992}, + {2.29751674046149, -1.91810859186826, -3.89474079594712}, + }; + return structure; +} + +Structure mindless09() +{ + Structure structure; + structure.atomic_numbers = {1, 1, 1, 1, 3, 1, 6, 5, 1, 1, 14, 1, 17, 9, 1, 5}; + structure.positions = { + {3.97360649552839, 1.71723751297383, -0.51862929250676}, + {0.16903666216522, 1.73154352333176, -0.40099024352959}, + {-3.94463844105182, -1.24346369608005, 0.09565841726334}, + {2.21647168119803, 4.10625979391554, 2.61391340002321}, + {-0.04488993380842, -2.16288302687041, 4.48488595610432}, + {3.52287141817194, -0.90500888687059, -5.00916337263077}, + {1.95336082370762, -0.83849036872324, -3.65515970516029}, + {2.05706981818495, 1.70095588601056, -2.06303335904159}, + {-6.40097100472159, -1.71072935987273, 3.14621771036234}, + {2.04751538182937, -2.55691868000982, -2.49926722310562}, + {2.03251078714394, 1.35094356516468, 2.02150308748654}, + {0.20477572129201, -0.93291693232462, -4.76431390827476}, + {-2.67673272939098, 1.40764602033672, 4.10347165469140}, + {-2.75901984658887, -3.73954809548334, 3.19373273207227}, + {1.96938102642596, 3.74070925169244, -3.03185101883736}, + {-4.32034786008576, -1.66533650719069, 2.28302516508337}, + }; + return structure; +} + +Structure actinides() +{ + Structure structure; + structure.atomic_numbers = {87, 88, 89, 90, 91, 92, 93, 94, 95, + 96, 97, 98, 99, 100, 101, 102, 103}; + structure.positions = { + {0.98692316414074, 6.12727238368797, -6.67861597188102}, + {3.63898862390869, 5.12109301182962, 3.01908613326278}, + {5.14503571563551, -3.97172984617710, 3.82011791828867}, + {6.71986847575494, 1.71382138402812, 3.92749159076307}, + {4.13783589704826, -2.10695793491818, 0.19753203068899}, + {8.97685097698326, -3.08813636191844, -4.45568615593938}, + {12.5486412940776, -1.77128765259458, 0.59261498922861}, + {7.82051475868325, -3.97159756604558, -0.53637703616916}, + {-0.43444574624893, -1.69696511583960, -1.65898182093050}, + {-4.71270645149099, -0.11534827468942, 2.84863373521297}, + {-2.52061680335614, 1.82937752749537, -2.10366982879172}, + {0.13551154616576, 7.99805359235043, -1.55508522619903}, + {3.91594542499717, -1.72975169129597, -5.07944366756113}, + {-1.03393930231679, 4.69307230054046, 0.02656940927472}, + {6.20675384557240, 4.24490721493632, -0.71004195169885}, + {7.04586341131562, 5.20053667939076, -7.51972863675876}, + {2.01082807362334, 1.34838807211157, -4.70482633508447}, + }; + return structure; +} + +Structure x23_acetic() +{ + Structure structure; + structure.atomic_numbers = { + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, + 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, + }; + structure.positions = { + {7.90377778530531, 7.12936818903081, 9.56314593193451}, + {16.95915441875529, 0.25435708066996, 4.16571135682655}, + {20.33533837362116, 3.94612522923480, 9.56314593193451}, + {4.52759383043945, 3.43741106789489, 4.16571135682655}, + {9.30463145470085, 3.53964522884767, -5.36209670431652}, + {15.55848972193083, -3.53964522884767, 10.83020702100736}, + {21.73600307044562, 7.53584818941794, 5.43277244589940}, + {11.68606379541616, 3.34481450806704, 3.04226942177239}, + {13.17705738121553, -3.34481450806704, 8.43970399688035}, + {24.11762438373200, 15.11421520732826, 3.04226942177239}, + {0.74549679289969, -0.34714261306888, 8.43970399688035}, + {11.18925490605411, 6.24818909009767, 4.59108861432140}, + {13.67386627057758, 1.13553617960310, 9.98833421685828}, + {23.62081549436995, 4.82730432816794, 4.59108861432140}, + {1.24230568226174, 9.93995723866251, -0.80634596078656}, + {3.12692913361499, -0.15212291971717, 10.83020702100736}, + {8.32726531708940, 5.25608309194219, 1.90276481817667}, + {16.53585585954229, 2.12764217775858, 7.30019939328463}, + {20.75863693283416, 5.81941032632342, 1.90276481817667}, + {4.10429527122645, 1.56412597080627, 7.30019939328463}, + {10.22719554669991, 4.55253820982165, 3.88773270477194}, + {14.63592562993178, 2.83099808730804, 9.28516727987990}, + {22.65875613501575, 6.52276623587289, 3.88773270477194}, + {2.20436504161594, 0.86077006125680, 9.28516727987990}, + {9.27212817247557, 6.62140991797520, 0.03533787079144}, + {15.59099300415612, 0.76212637915449, 5.43277244589940}, + {21.70368876079141, 4.45389452771933, 0.03533787079144}, + {3.15943241584028, 2.92964176941036, 5.43277244589940}, + {6.07055487328507, 4.63171771710301, 1.93885857925242}, + {18.79237733077554, 2.75181858002668, 7.33629315436038}, + {18.50211546160091, 6.44377570116260, 1.93885857925242}, + {6.36100571503078, 0.93994956853816, 7.33629315436038}, + }; + structure.lattice = {{{24.86304558760325, 0.0, 0.0}, + {0.0, 7.38360999643241, 0.0}, + {0.0, 0.0, 10.79482606446971}}}; + structure.periodic = {{true, true, true}}; + return structure; +} + +} // namespace + +TEST(D3Parameters, PbeAndLibxcAliases) +{ + Parameters zero; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Zero, zero, canonical)); + EXPECT_EQ(canonical, "pbe"); + EXPECT_DOUBLE_EQ(zero.s6, 1.0); + EXPECT_DOUBLE_EQ(zero.s8, 0.722); + EXPECT_DOUBLE_EQ(zero.rs6, 1.217); + EXPECT_DOUBLE_EQ(zero.rs8, 1.0); + + Parameters rational; + ASSERT_TRUE(vdw::d3::lookup_parameters("GGA_X_PBE+GGA_C_PBE", + Damping::Rational, + rational, + canonical)); + EXPECT_EQ(canonical, "pbe"); + EXPECT_DOUBLE_EQ(rational.s8, 0.7875); + EXPECT_DOUBLE_EQ(rational.a1, 0.4289); + EXPECT_DOUBLE_EQ(rational.a2, 4.4407); + + ASSERT_TRUE(vdw::d3::lookup_parameters("HSE", Damping::Rational, rational, canonical)); + EXPECT_EQ(canonical, "hse06"); + EXPECT_DOUBLE_EQ(rational.a1, 0.383); + + ASSERT_TRUE(vdw::d3::lookup_parameters("XC_GGA_X_B88+XC_GGA_C_OP_B88", + Damping::Rational, + rational, + canonical)); + EXPECT_EQ(canonical, "bop"); + EXPECT_DOUBLE_EQ(rational.a1, 0.487); + + // Legacy ABACUS LibXC spellings: the numerical parameter set is stored + // under `wb97x` by s-dftd3, but only for the corresponding damping form. + ASSERT_TRUE(vdw::d3::lookup_parameters("XC_HYB_GGA_XC_WB97X_V", + Damping::Rational, + rational, + canonical)); + EXPECT_EQ(canonical, "wb97xv"); + EXPECT_DOUBLE_EQ(rational.s8, 0.2641); + EXPECT_DOUBLE_EQ(rational.a1, 0.0); + EXPECT_DOUBLE_EQ(rational.a2, 5.4959); + + ASSERT_TRUE(vdw::d3::lookup_parameters("XC_HYB_GGA_XC_WB97X_D3", + Damping::Zero, + zero, + canonical)); + EXPECT_EQ(canonical, "wb97xd3"); + EXPECT_DOUBLE_EQ(zero.s8, 1.0); + EXPECT_DOUBLE_EQ(zero.rs6, 1.281); + EXPECT_DOUBLE_EQ(zero.rs8, 1.094); + + EXPECT_FALSE(vdw::d3::lookup_parameters("XC_HYB_GGA_XC_WB97X_V", + Damping::Zero, + zero, + canonical)); + EXPECT_FALSE(vdw::d3::lookup_parameters("XC_HYB_GGA_XC_WB97X_D3", + Damping::Rational, + rational, + canonical)); + + EXPECT_FALSE(vdw::d3::lookup_parameters("definitely-not-an-xc", + Damping::Rational, + rational, + canonical)); +} + +TEST(D3Data, ReferencePackingAndSymmetry) +{ + EXPECT_EQ(vdw::d3::data::max_element, 103); + EXPECT_EQ(vdw::d3::data::max_reference, 7); + + int maximum_reference_count = 0; + for (int atomic_number_i = 1; atomic_number_i <= vdw::d3::data::max_element; ++atomic_number_i) + { + const int references_i = vdw::d3::data::reference_count(atomic_number_i); + ASSERT_GE(references_i, 1); + ASSERT_LE(references_i, vdw::d3::data::max_reference); + maximum_reference_count = std::max(maximum_reference_count, references_i); + EXPECT_TRUE(std::isfinite(vdw::d3::data::covalent_radius(atomic_number_i))); + EXPECT_TRUE(std::isfinite(vdw::d3::data::r4r2(atomic_number_i))); + for (int reference_i = 0; reference_i < references_i; ++reference_i) + { + EXPECT_TRUE(std::isfinite(vdw::d3::data::reference_cn(atomic_number_i, reference_i))); + } + + for (int atomic_number_j = 1; atomic_number_j <= atomic_number_i; ++atomic_number_j) + { + const int references_j = vdw::d3::data::reference_count(atomic_number_j); + EXPECT_DOUBLE_EQ(vdw::d3::data::vdw_radius(atomic_number_i, atomic_number_j), + vdw::d3::data::vdw_radius(atomic_number_j, atomic_number_i)); + for (int reference_i = 0; reference_i < references_i; ++reference_i) + { + for (int reference_j = 0; reference_j < references_j; ++reference_j) + { + const double c6 = vdw::d3::data::reference_c6(atomic_number_i, + reference_i, + atomic_number_j, + reference_j); + EXPECT_TRUE(std::isfinite(c6)); + EXPECT_GE(c6, 0.0); + EXPECT_DOUBLE_EQ(c6, + vdw::d3::data::reference_c6(atomic_number_j, + reference_j, + atomic_number_i, + reference_i)); + } + } + } + } + EXPECT_EQ(maximum_reference_count, vdw::d3::data::max_reference); + EXPECT_EQ(vdw::d3::data::reference_count(103), 7); +} + +TEST(D3Evaluator, MatchesSdftd3Mindless01) +{ + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Rational, parameters, canonical)); + parameters.s9 = 0.0; + + // Exact value from s-dftd3 v1.5.0 test/unit/test_dftd3.f90. + EXPECT_DOUBLE_EQ(energy(mindless01(), parameters, Cutoffs()), + -1.7882220155186028e-2); +} + +TEST(D3Evaluator, MatchesSdftd3Actinides) +{ + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Rational, parameters, canonical)); + parameters.s9 = 0.0; + + // Exact value from s-dftd3 v1.5.0 test/unit/test_dftd3.f90. + EXPECT_DOUBLE_EQ(energy(actinides(), parameters, Cutoffs()), + -1.4131143363689097e-1); +} + +TEST(D3Evaluator, MatchesSdftd3PeriodicX23Acetic) +{ + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Rational, parameters, canonical)); + parameters.s9 = 0.0; + + Cutoffs cutoffs; + cutoffs.cn = 30.0; + cutoffs.disp2 = 60.0; + cutoffs.disp3 = 15.0; + + // Exact value from s-dftd3 v1.5.0 test/unit/test_periodic_3d.f90. + EXPECT_DOUBLE_EQ(energy(x23_acetic(), parameters, cutoffs), + -6.6732836815486210e-2); +} + +TEST(D3Evaluator, MatchesSdftd3AtmMindless17) +{ + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("dsd-blyp", + Damping::Rational, + parameters, + canonical)); + parameters.s9 = 1.0; + + // Exact value from s-dftd3 v1.5.0 test/unit/test_dftd3.f90. + EXPECT_DOUBLE_EQ(energy(mindless17(), parameters, Cutoffs()), + -1.3592755832923201e-2); +} + +TEST(D3Evaluator, MatchesSdftd3ZeroDampingMindless09) +{ + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("rpbe", Damping::Zero, parameters, canonical)); + parameters.s9 = 0.0; + + // Exact value from s-dftd3 v1.5.0 test/unit/test_dftd3.f90. + EXPECT_DOUBLE_EQ(energy(mindless09(), parameters, Cutoffs()), + -2.0178760785797962e-2); +} + +TEST(D3Evaluator, SmoothCutoffGradientAndVirial) +{ + Structure structure; + structure.atomic_numbers = {6, 8, 7}; + structure.positions = {{0.0, 0.0, 0.0}, {5.5, 0.4, 0.2}, {2.7, 4.8, -0.3}}; + + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Rational, parameters, canonical)); + parameters.s9 = 1.0; + + Cutoffs cutoffs; + cutoffs.disp2 = 7.0; + cutoffs.disp3 = 7.0; + cutoffs.cn = 8.0; + cutoffs.width2 = 2.0; + cutoffs.width3 = 2.0; + + Result analytic; + std::string error; + ASSERT_TRUE(vdw::d3::evaluate(structure, parameters, cutoffs, true, analytic, error)) << error; + + const double step = 1.0e-5; + double maximum_gradient_error = 0.0; + for (std::size_t atom = 0; atom < structure.positions.size(); ++atom) + { + for (int component = 0; component < 3; ++component) + { + Structure plus = structure; + Structure minus = structure; + coordinate(plus.positions[atom], component) += step; + coordinate(minus.positions[atom], component) -= step; + const double numerical = (energy(plus, parameters, cutoffs) + - energy(minus, parameters, cutoffs)) + / (2.0 * step); + maximum_gradient_error = std::max( + maximum_gradient_error, + std::abs(numerical - coordinate(analytic.gradient[atom], component))); + } + } + EXPECT_LT(maximum_gradient_error, 1.0e-9); + + double maximum_virial_error = 0.0; + for (int strain_row = 0; strain_row < 3; ++strain_row) + { + for (int strain_column = 0; strain_column < 3; ++strain_column) + { + Structure plus = structure; + Structure minus = structure; + for (std::size_t atom = 0; atom < structure.positions.size(); ++atom) + { + const double displacement = step * coordinate(structure.positions[atom], strain_column); + coordinate(plus.positions[atom], strain_row) += displacement; + coordinate(minus.positions[atom], strain_row) -= displacement; + } + const double numerical = (energy(plus, parameters, cutoffs) + - energy(minus, parameters, cutoffs)) + / (2.0 * step); + maximum_virial_error = std::max( + maximum_virial_error, + std::abs(numerical - analytic.virial.value[strain_row][strain_column])); + } + } + EXPECT_LT(maximum_virial_error, 1.0e-8); +} + +TEST(D3Evaluator, PeriodicSmoothCutoffVirial) +{ + Structure structure; + structure.atomic_numbers = {6, 8, 7}; + structure.positions = {{1.1, 1.4, 1.7}, {5.0, 1.8, 2.1}, {2.6, 5.4, 4.9}}; + structure.lattice = {{{8.6, 0.2, 0.1}, {0.3, 8.2, 0.4}, {0.2, 0.1, 8.9}}}; + structure.periodic = {{true, true, true}}; + + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Rational, parameters, canonical)); + parameters.s9 = 1.0; + + Cutoffs cutoffs; + cutoffs.disp2 = 7.0; + cutoffs.disp3 = 7.0; + cutoffs.cn = 7.5; + cutoffs.width2 = 1.5; + cutoffs.width3 = 1.5; + + Result analytic; + std::string error; + ASSERT_TRUE(vdw::d3::evaluate(structure, parameters, cutoffs, true, analytic, error)) << error; + + const double step = 1.0e-5; + double maximum_gradient_error = 0.0; + for (std::size_t atom = 0; atom < structure.positions.size(); ++atom) + { + for (int component = 0; component < 3; ++component) + { + Structure plus = structure; + Structure minus = structure; + coordinate(plus.positions[atom], component) += step; + coordinate(minus.positions[atom], component) -= step; + const double numerical = (energy(plus, parameters, cutoffs) + - energy(minus, parameters, cutoffs)) + / (2.0 * step); + maximum_gradient_error = std::max( + maximum_gradient_error, + std::abs(numerical - coordinate(analytic.gradient[atom], component))); + } + } + EXPECT_LT(maximum_gradient_error, 1.0e-8); + + double maximum_virial_error = 0.0; + for (int strain_row = 0; strain_row < 3; ++strain_row) + { + for (int strain_column = 0; strain_column < 3; ++strain_column) + { + Structure plus = structure; + Structure minus = structure; + for (std::size_t atom = 0; atom < structure.positions.size(); ++atom) + { + const double displacement = step * coordinate(structure.positions[atom], strain_column); + coordinate(plus.positions[atom], strain_row) += displacement; + coordinate(minus.positions[atom], strain_row) -= displacement; + } + for (int vector = 0; vector < 3; ++vector) + { + const double displacement = step * coordinate(structure.lattice[vector], strain_column); + coordinate(plus.lattice[vector], strain_row) += displacement; + coordinate(minus.lattice[vector], strain_row) -= displacement; + } + const double numerical = (energy(plus, parameters, cutoffs) + - energy(minus, parameters, cutoffs)) + / (2.0 * step); + maximum_virial_error = std::max( + maximum_virial_error, + std::abs(numerical - analytic.virial.value[strain_row][strain_column])); + } + } + EXPECT_LT(maximum_virial_error, 1.0e-8); +} + +TEST(D3Evaluator, SharpCutoffCompatibilityAndWidthValidation) +{ + Structure structure; + structure.atomic_numbers = {6, 8}; + structure.positions = {{0.0, 0.0, 0.0}, {5.0, 0.0, 0.0}}; + + Parameters parameters; + std::string canonical; + ASSERT_TRUE(vdw::d3::lookup_parameters("pbe", Damping::Rational, parameters, canonical)); + + Cutoffs sharp; + sharp.disp2 = 7.0; + sharp.disp3 = 7.0; + sharp.cn = 8.0; + sharp.width2 = 0.0; + sharp.width3 = 0.0; + + // s-dftd3 treats width == cutoff as the legacy sharp-cutoff branch. + Cutoffs equal_width = sharp; + equal_width.width2 = equal_width.disp2; + equal_width.width3 = equal_width.disp3; + EXPECT_DOUBLE_EQ(energy(structure, parameters, sharp), + energy(structure, parameters, equal_width)); + + Cutoffs invalid = sharp; + invalid.width2 = invalid.disp2 + 1.0; + Result result; + std::string error; + EXPECT_FALSE(vdw::d3::evaluate(structure, parameters, invalid, false, result, error)); + EXPECT_NE(error.find("0 <= width <= cutoff"), std::string::npos); +} diff --git a/source/source_hamilt/module_vdw/vdw.cpp b/source/source_hamilt/module_vdw/vdw.cpp index 4d19d8a0bf3..de65497d245 100644 --- a/source/source_hamilt/module_vdw/vdw.cpp +++ b/source/source_hamilt/module_vdw/vdw.cpp @@ -58,7 +58,7 @@ std::unique_ptr make_vdw(const UnitCell &ucell, // } if (input.vdw_method == "d2") { - std::unique_ptr vdw_ptr = make_unique(ucell); + std::unique_ptr vdw_ptr = make_unique_compat(ucell); vdw_ptr->parameter().initial_parameters(input, plog); vdw_ptr->parameter().initset(ucell); return vdw_ptr; @@ -70,9 +70,10 @@ std::unique_ptr make_vdw(const UnitCell &ucell, { xc_psp[it] = ucell.atoms[it].ncpp.xc_func; } - std::unique_ptr vdw_ptr = make_unique(ucell); - vdw_ptr->parameter().initial_parameters(parse_xcname(input.dft_functional, xc_psp), input, plog); - return vdw_ptr; + return make_unique_compat(ucell, + parse_xcname(input.dft_functional, xc_psp), + input, + plog); } else if (input.vdw_method == "d4") { @@ -89,7 +90,7 @@ std::unique_ptr make_vdw(const UnitCell &ucell, xc_name = parse_xcname(input.dft_functional, xc_psp); } - return vdw::make_unique(ucell, xc_name, input); + return make_unique_compat(ucell, xc_name, input); #else ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::make_vdw", "DFT-D4 support was not enabled at build time. " diff --git a/source/source_hamilt/module_vdw/vdw.h b/source/source_hamilt/module_vdw/vdw.h index 747aa5d3f10..48025cfea47 100644 --- a/source/source_hamilt/module_vdw/vdw.h +++ b/source/source_hamilt/module_vdw/vdw.h @@ -2,19 +2,18 @@ #define VDW_H #include +#include #include #include #include "source_cell/unitcell.h" -#include "vdw_parameters.h" -#include "vdwd2_parameters.h" -#include "vdwd3_parameters.h" +#include "source_io/module_parameter/input_parameter.h" namespace vdw { template -std::unique_ptr make_unique(Args&&... args) +std::unique_ptr make_unique_compat(Args&&... args) { return std::unique_ptr(new T(std::forward(args)...)); } diff --git a/source/source_hamilt/module_vdw/vdwd2.h b/source/source_hamilt/module_vdw/vdwd2.h index 12b119b03c0..0338a6507eb 100644 --- a/source/source_hamilt/module_vdw/vdwd2.h +++ b/source/source_hamilt/module_vdw/vdwd2.h @@ -8,6 +8,7 @@ #define VDWD2_H #include "vdw.h" +#include "vdwd2_parameters.h" namespace vdw { diff --git a/source/source_hamilt/module_vdw/vdwd3.cpp b/source/source_hamilt/module_vdw/vdwd3.cpp index 1db27de3e19..dba6242d725 100644 --- a/source/source_hamilt/module_vdw/vdwd3.cpp +++ b/source/source_hamilt/module_vdw/vdwd3.cpp @@ -1,1565 +1,259 @@ -//========================================================== -// AUTHOR : Yuyang Ji -// DATE : 2019-04-22 -// UPDATE : 2021-4-19 -//========================================================== - #include "vdwd3.h" +#include "vdwd3_evaluator.h" +#include "vdwd3_parameters.h" #include "source_base/constants.h" #include "source_base/element_name.h" -#include "source_base/global_function.h" #include "source_base/timer.h" +#include "source_base/tool_quit.h" + +#include +#include +#include +#include +#include namespace vdw { - -void Vdwd3::init() +namespace { - lat_.resize(3); - lat_[0] = ucell_.a1 * ucell_.lat0; - lat_[1] = ucell_.a2 * ucell_.lat0; - lat_[2] = ucell_.a3 * ucell_.lat0; - std::vector at_kind = atom_kind(); - iz_.clear(); - xyz_.clear(); - iz_.reserve(ucell_.nat); - xyz_.reserve(ucell_.nat); - for (size_t it = 0; it != ucell_.ntype; it++) { - for (size_t ia = 0; ia != ucell_.atoms[it].na; ia++) +int atomic_number_from_symbol(const std::string& symbol) +{ + for (std::size_t index = 0; index < ModuleBase::element_name.size(); ++index) + { + if (symbol == ModuleBase::element_name[index]) { - iz_.emplace_back(at_kind[it]); - xyz_.emplace_back(ucell_.atoms[it].tau[ia] * ucell_.lat0); + return static_cast(index) + 1; } + } + ModuleBase::WARNING_QUIT("Vdwd3::atomic_number_from_symbol", "Unknown element symbol: " + symbol); } - std::vector tau_max(3); - if (para_.model() == "radius") +double length_to_bohr(double value, const std::string& unit) +{ + if (unit == "Bohr") { - rep_vdw_.resize(3); - set_criteria(para_.rthr2(), lat_, tau_max); - for (size_t i = 0; i < 3; i++) { - rep_vdw_[i] = std::ceil(tau_max[i]); -} + return value; } - else if (para_.model() == "period") { - rep_vdw_ = {para_.period().x, para_.period().y, para_.period().z}; -} - - rep_cn_.resize(3); - set_criteria(para_.cn_thr2(), lat_, tau_max); - for (size_t i = 0; i < 3; i++) { - rep_cn_[i] = ceil(tau_max[i]); -} + if (unit == "A") + { + return value / ModuleBase::BOHR_TO_A; + } + ModuleBase::WARNING_QUIT("Vdwd3::length_to_bohr", "Unsupported length unit: " + unit); } -void Vdwd3::set_criteria(double rthr, const std::vector> &lat, std::vector &tau_max) +double cutoff_to_bohr(const std::string& value, const std::string& unit) { - tau_max.resize(3); - double r_cutoff = std::sqrt(rthr); - ModuleBase::Vector3 norm1 = (lat_[1] ^ lat_[2]).normalize(); - ModuleBase::Vector3 norm2 = (lat_[2] ^ lat_[0]).normalize(); - ModuleBase::Vector3 norm3 = (lat_[0] ^ lat_[1]).normalize(); - double cos10 = norm1 * lat_[0]; - double cos21 = norm2 * lat_[1]; - double cos32 = norm3 * lat_[2]; - tau_max[0] = std::abs(r_cutoff / cos10); - tau_max[1] = std::abs(r_cutoff / cos21); - tau_max[2] = std::abs(r_cutoff / cos32); + return length_to_bohr(std::stod(value), unit); } -std::vector Vdwd3::atom_kind() +d3::Vec3 to_d3_vector(const ModuleBase::Vector3& value) { - std::vector atom_kind(ucell_.ntype); - for (size_t i = 0; i != ucell_.ntype; i++) { - for (int j = 0; j != ModuleBase::element_name.size(); j++) { - if (ucell_.atoms[i].ncpp.psd == ModuleBase::element_name[j]) - { - atom_kind[i] = j; - break; - } -} -} - return atom_kind; + return d3::Vec3(value.x, value.y, value.z); } -void Vdwd3::evaluate_energy(double& energy) +const char* damping_name(d3::Damping damping) { - ModuleBase::TITLE("Vdwd3", "evaluate_energy"); - ModuleBase::timer::start("Vdwd3", "evaluate_energy"); - init(); - - int ij = 0; - double c6 = 0.0, c8 = 0.0, r2 = 0.0, r6 = 0.0, r8 = 0.0, rr = 0.0, damp6 = 0.0, damp8 = 0.0; - double e6 = 0.0, e8 = 0.0, eabc = 0.0; - std::vector cc6ab(ucell_.nat * ucell_.nat), cn(ucell_.nat); - pbc_ncoord(cn); - ModuleBase::Vector3 tau; - if (para_.version() == "d3_0") // DFT-D3(zero-damping) - { - double tmp = 0.0; - for (int iat = 0; iat != ucell_.nat - 1; iat++) { - for (int jat = iat + 1; jat != ucell_.nat; jat++) - { - get_c6(iz_[iat], iz_[jat], cn[iat], cn[jat], c6); - if (para_.abc()) // three-body term - { - ij = lin(iat, jat); - cc6ab[ij] = std::sqrt(c6); - } - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = (xyz_[iat] - xyz_[jat] + tau).norm2(); // |r+T|^2 - if (r2 > para_.rthr2()) { // neglect the distance larger than rthr2 - continue; -} - rr = para_.r0ab()[iz_[iat]][iz_[jat]] / std::sqrt(r2); - // zero-damping function - tmp = para_.rs6() * rr; - damp6 = 1.0 / (1.0 + 6.0 * std::pow(tmp, para_.alp6())); - tmp = para_.rs18() * rr; - damp8 = 1.0 / (1.0 + 6.0 * std::pow(tmp, para_.alp8())); - - r6 = std::pow(r2, 3); - e6 += damp6 / r6 * c6; - - c8 = 3.0 * para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[jat]] * c6; - r8 = r6 * r2; - e8 += c8 * damp8 / r8; - } // end tau -} -} - } // end jat -} - - for (int iat = 0; iat != ucell_.nat; iat++) - { - int jat = iat; - get_c6(iz_[iat], iz_[jat], cn[iat], cn[jat], c6); - if (para_.abc()) - { - ij = lin(iat, jat); - cc6ab[ij] = std::sqrt(c6); - } - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - if (taux == 0 && tauy == 0 && tauz == 0) { - continue; -} - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = tau.norm2(); - if (r2 > para_.rthr2()) { - continue; + return damping == d3::Damping::Rational ? "rational (BJ)" : "zero"; } - rr = para_.r0ab()[iz_[iat]][iz_[jat]] / std::sqrt(r2); - - // zero-damping function - tmp = para_.rs6() * rr; - damp6 = 1.0 / (1.0 + 6.0 * std::pow(tmp, para_.alp6())); - tmp = para_.rs18() * rr; - damp8 = 1.0 / (1.0 + 6.0 * std::pow(tmp, para_.alp8())); - r6 = std::pow(r2, 3); - e6 += damp6 / r6 * c6 * 0.5; +} // namespace - c8 = 3.0 * para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[jat]] * c6; - r8 = r6 * r2; - e8 += c8 * damp8 / r8 * 0.5; - } // end tau -} -} - } // end iat - } // end d3_0 - else if (para_.version() == "d3_bj") // DFT-D3(BJ-damping) +Vdwd3::Vdwd3(const UnitCell& unit_in, + const std::string& xc_name, + const Input_para& input, + std::ofstream* plog) + : Vdw(unit_in) +{ + if (input.vdw_cutoff_type != "radius") { - double r42 = 0.0; - for (int iat = 0; iat != ucell_.nat; iat++) - { - for (int jat = iat + 1; jat != ucell_.nat; jat++) - { - get_c6(iz_[iat], iz_[jat], cn[iat], cn[jat], c6); - if (para_.abc()) - { - ij = lin(iat, jat); - cc6ab[ij] = std::sqrt(c6); - } - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = (xyz_[iat] - xyz_[jat] + tau).norm2(); - if (r2 > para_.rthr2()) { - continue; -} - rr = para_.r0ab()[iz_[iat]][iz_[jat]] / std::sqrt(r2); - - // BJ-damping function - r42 = para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[jat]]; - damp6 = std::pow((para_.rs6() * std::sqrt(3.0 * r42) + para_.rs18()), 6); - damp8 = std::pow((para_.rs6() * std::sqrt(3.0 * r42) + para_.rs18()), 8); - - r6 = std::pow(r2, 3); - e6 += c6 / (r6 + damp6); - - c8 = 3.0 * c6 * r42; - r8 = r6 * r2; - e8 += c8 / (r8 + damp8); - } // end tau -} -} - } // end jat - int jat = iat; - get_c6(iz_[iat], iz_[jat], cn[iat], cn[jat], c6); - r42 = para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[jat]]; - damp6 = std::pow((para_.rs6() * std::sqrt(3.0 * r42) + para_.rs18()), 6); - damp8 = std::pow((para_.rs6() * std::sqrt(3.0 * r42) + para_.rs18()), 8); - if (para_.abc()) - { - ij = lin(iat, jat); - cc6ab[ij] = std::sqrt(c6); - } - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - if (taux == 0 && tauy == 0 && tauz == 0) { - continue; -} - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = tau.norm2(); - if (r2 > para_.rthr2()) { - continue; -} - rr = para_.r0ab()[iz_[iat]][iz_[jat]] / std::sqrt(r2); - - r6 = std::pow(r2, 3); - e6 += c6 / (r6 + damp6) * 0.5; - - c8 = 3.0 * c6 * r42; - r8 = r6 * r2; - e8 += c8 / (r8 + damp8) * 0.5; - } // end tau -} -} - } // end iat - } // end d3_bj + ModuleBase::WARNING_QUIT("Vdwd3::Vdwd3", + "DFT-D3 requires vdw_cutoff_type=radius; " + "the legacy period-count cutoff is no longer supported."); + } - if (para_.abc()) + if (input.vdw_method == "d3_bj") { - pbc_three_body(iz_, lat_, xyz_, rep_cn_, cc6ab, eabc); + parameters_.damping = d3::Damping::Rational; } - energy = (-para_.s6() * e6 - para_.s18() * e8 - eabc) * 2.0; - ModuleBase::timer::end("Vdwd3", "evaluate_energy"); -} - -void Vdwd3::evaluate_impl(const VdwRequest& request, VdwResult& result) -{ - if (!request.force && !request.stress) + else if (input.vdw_method == "d3_0") { - evaluate_energy(result.energy); - return; + parameters_.damping = d3::Damping::Zero; } - - ModuleBase::TITLE("Vdwd3", "evaluate"); - ModuleBase::timer::start("Vdwd3", "evaluate"); - - init(); - - std::vector> gradient(ucell_.nat); - ModuleBase::matrix smearing_sigma(3, 3); - pbc_gdisp(gradient, smearing_sigma, result.energy); - - if (request.force) + else { - result.force.resize(ucell_.nat); - for (int iat = 0; iat < ucell_.nat; ++iat) - { - result.force[iat] = -2.0 * gradient[iat]; - } - result.has_force = true; + ModuleBase::WARNING_QUIT("Vdwd3::Vdwd3", "Unsupported DFT-D3 method: " + input.vdw_method); } - if (request.stress) + const bool all_custom = input.vdw_s6 != "default" + && input.vdw_s8 != "default" + && input.vdw_a1 != "default" + && input.vdw_a2 != "default"; + if (all_custom) { - result.stress = ModuleBase::Matrix3(2.0 * smearing_sigma(0, 0), - 2.0 * smearing_sigma(0, 1), - 2.0 * smearing_sigma(0, 2), - 2.0 * smearing_sigma(1, 0), - 2.0 * smearing_sigma(1, 1), - 2.0 * smearing_sigma(1, 2), - 2.0 * smearing_sigma(2, 0), - 2.0 * smearing_sigma(2, 1), - 2.0 * smearing_sigma(2, 2)) - / ucell_.omega; - result.has_stress = true; + canonical_method_ = d3::canonicalize_method_name(xc_name); } - - ModuleBase::timer::end("Vdwd3", "evaluate"); -} - -void Vdwd3::get_c6(int iat, int jat, double nci, double ncj, double &c6) -{ - double c6mem = -1e99, rsum = 0.0, csum = 0.0, r_save = 1e99; - double cn1, cn2, r; - for (size_t i = 0; i != para_.mxc()[iat]; i++) { - for (size_t j = 0; j != para_.mxc()[jat]; j++) - { - c6 = para_.c6ab()[0][j][i][jat][iat]; - if (c6 > 0) - { - cn1 = para_.c6ab()[1][j][i][jat][iat]; - cn2 = para_.c6ab()[2][j][i][jat][iat]; - r = std::pow((cn1 - nci), 2) + std::pow((cn2 - ncj), 2); - if (r < r_save) - { - r_save = r; - c6mem = c6; - } - double tmp1 = exp(para_.k3() * r); - rsum += tmp1; - csum += tmp1 * c6; - } - } -} - c6 = (rsum > 1e-99) ? csum / rsum : c6mem; -} - -void Vdwd3::pbc_ncoord(std::vector &cn) -{ - for (size_t i = 0; i != ucell_.nat; i++) + else if (!d3::lookup_parameters(xc_name, + parameters_.damping, + parameters_, + canonical_method_)) { - double xn = 0.0; - ModuleBase::Vector3 tau; - double r2, rr; - for (size_t iat = 0; iat != ucell_.nat; iat++) { - for (int taux = -rep_cn_[0]; taux <= rep_cn_[0]; taux++) { - for (int tauy = -rep_cn_[1]; tauy <= rep_cn_[1]; tauy++) { - for (int tauz = -rep_cn_[2]; tauz <= rep_cn_[2]; tauz++) - { - if (iat == i && taux == 0 && tauy == 0 && tauz == 0) { - continue; -} - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = (xyz_[iat] - xyz_[i] + tau).norm2(); - if (r2 > para_.cn_thr2()) { - continue; -} - rr = (para_.rcov()[iz_[i]] + para_.rcov()[iz_[iat]]) / std::sqrt(r2); - xn += 1.0 / (1.0 + exp(-para_.k1() * (rr - 1.0))); - } -} -} -} - cn[i] = xn; + ModuleBase::WARNING_QUIT("Vdwd3::Vdwd3", + "No s-dftd3 damping parameters found for XC functional '" + + xc_name + "'. Define vdw_s6, vdw_s8, vdw_a1 and vdw_a2 " + "together to use a fully custom parameter set."); } -} - -void Vdwd3::pbc_three_body(const std::vector &iz, - const std::vector> &lat, - const std::vector> &xyz, - const std::vector &rep_cn, - const std::vector &cc6ab, - double &eabc) -{ - double sr9 = 0.75, alp9 = -16.0; - int ij, ik, jk; - double r0ij, r0ik, r0jk, c9, rij2, rik2, rjk2, rr0ij, rr0ik, rr0jk, geomean, fdamp, tmp1, tmp2, tmp3, tmp4, ang; - ModuleBase::Vector3 ijvec, ikvec, jkvec, jtau, ktau; - std::vector repmin(3), repmax(3); - for (int iat = 2; iat != ucell_.nat; iat++) { - for (int jat = 1; jat != iat; jat++) - { - ijvec = xyz_[jat] - xyz_[iat]; - ij = lin(iat, jat); - r0ij = para_.r0ab()[iz_[jat]][iz_[iat]]; - for (int kat = 0; kat != jat; kat++) - { - ik = lin(iat, kat); - jk = lin(jat, kat); - ikvec = xyz_[kat] - xyz_[iat]; - jkvec = xyz_[kat] - xyz_[jat]; - c9 = -cc6ab[ij] * cc6ab[ik] * cc6ab[jk]; - - r0ik = para_.r0ab()[iz_[kat]][iz_[iat]]; - r0jk = para_.r0ab()[iz_[kat]][iz_[jat]]; - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = (ijvec + jtau).norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / r0ij; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - ktau = static_cast(ktaux) * lat_[0] - + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = (ikvec + ktau).norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / r0ik; - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0jk = std::sqrt(rjk2) / r0jk; - - geomean = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - fdamp = 1.0 / (1.0 + 6.0 * std::pow(sr9 * geomean, alp9)); - tmp1 = (rij2 + rjk2 - rik2); - tmp2 = (rij2 + rik2 - rjk2); - tmp3 = (rik2 + rjk2 - rij2); - tmp4 = rij2 * rjk2 * rik2; - - ang = (0.375 * tmp1 * tmp2 * tmp3 / tmp4 + 1.0) / std::pow(tmp4, 1.5); - eabc += ang * c9 * fdamp; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end kat - } // end jat -} - // end iat - - for (int iat = 1; iat != ucell_.nat; iat++) + if (input.vdw_s6 != "default") { - int jat = iat; - ij = lin(iat, jat); - ijvec.set(0, 0, 0); - r0ij = para_.r0ab()[iz_[jat]][iz_[iat]]; - for (int kat = 0; kat != iat; kat++) + parameters_.s6 = std::stod(input.vdw_s6); + } + if (input.vdw_s8 != "default") + { + parameters_.s8 = std::stod(input.vdw_s8); + } + if (input.vdw_a1 != "default") + { + if (parameters_.damping == d3::Damping::Rational) { - jk = lin(jat, kat); - ik = jk; - ikvec = xyz_[kat] - xyz_[iat]; - jkvec = ikvec; - c9 = -cc6ab[ij] * cc6ab[ik] * cc6ab[jk]; - - r0ik = para_.r0ab()[iz_[kat]][iz_[iat]]; - r0jk = para_.r0ab()[iz_[kat]][iz_[jat]]; - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - if (jtaux == 0 && jtauy == 0 && jtauz == 0) { - continue; -} - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = (ijvec + jtau).norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / r0ij; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - ktau = static_cast(ktaux) * lat_[0] + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = (ikvec + ktau).norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / r0ik; - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0jk = std::sqrt(rjk2) / r0jk; - - geomean = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - fdamp = 1.0 / (1.0 + 6.0 * std::pow(sr9 * geomean, alp9)); - tmp1 = (rij2 + rjk2 - rik2); - tmp2 = (rij2 + rik2 - rjk2); - tmp3 = (rik2 + rjk2 - rij2); - tmp4 = rij2 * rjk2 * rik2; - - ang = (0.375 * tmp1 * tmp2 * tmp3 / tmp4 + 1.0) / std::pow(tmp4, 1.5); - - eabc += ang * c9 * fdamp / 2.0; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end kat - } // end iat - - for (int iat = 1; iat != ucell_.nat; iat++) { - for (int jat = 0; jat != iat; jat++) + parameters_.a1 = std::stod(input.vdw_a1); + } + else { - int kat = jat; - ij = lin(iat, jat); - jk = lin(jat, kat); - ik = ij; - ikvec = xyz_[kat] - xyz_[iat]; - ijvec = ikvec; - jkvec.set(0, 0, 0); - c9 = -cc6ab[ij] * cc6ab[ik] * cc6ab[jk]; - - r0ij = para_.r0ab()[iz_[jat]][iz_[iat]]; - r0ik = r0ij; - r0jk = para_.r0ab()[iz_[kat]][iz_[jat]]; - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = (ijvec + jtau).norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / r0ij; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - if (jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) { - continue; -} - ktau = static_cast(ktaux) * lat_[0] + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = (ikvec + ktau).norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / r0ik; - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0jk = std::sqrt(rjk2) / r0jk; - - geomean = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - fdamp = 1.0 / (1.0 + 6.0 * std::pow(sr9 * geomean, alp9)); - tmp1 = (rij2 + rjk2 - rik2); - tmp2 = (rij2 + rik2 - rjk2); - tmp3 = (rik2 + rjk2 - rij2); - tmp4 = rij2 * rjk2 * rik2; - - ang = (0.375 * tmp1 * tmp2 * tmp3 / tmp4 + 1.0) / std::pow(tmp4, 1.5); - - eabc += ang * c9 * fdamp / 2.0; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end jat -} - // end iat - - for (int iat = 0; iat != ucell_.nat; iat++) + parameters_.rs6 = std::stod(input.vdw_a1); + } + } + if (input.vdw_a2 != "default") { - int jat = iat; - int kat = iat; - ijvec.set(0, 0, 0); - ij = lin(iat, iat); - ik = ij; - jk = ij; - ikvec = ijvec; - jkvec = ikvec; - c9 = -cc6ab[ij] * cc6ab[ik] * cc6ab[jk]; - - r0ij = para_.r0ab()[iz_[iat]][iz_[iat]]; - r0ik = r0ij; - r0jk = r0ij; - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) + if (parameters_.damping == d3::Damping::Rational) { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - if (jtaux == 0 && jtauy == 0 && jtauz == 0) { - continue; -} - rij2 = jtau.norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / r0ij; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - if (ktaux == 0 && ktauy == 0 && ktauz == 0) { - continue; -} - if (jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) { - continue; -} - ktau = static_cast(ktaux) * lat_[0] + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = ktau.norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / r0ik; - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0jk = std::sqrt(rjk2) / r0jk; + parameters_.a2 = std::stod(input.vdw_a2); + } + else + { + parameters_.rs8 = std::stod(input.vdw_a2); + } + } + parameters_.s9 = input.vdw_abc ? 1.0 : 0.0; - geomean = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - fdamp = 1.0 / (1.0 + 6.0 * std::pow(sr9 * geomean, alp9)); - tmp1 = (rij2 + rjk2 - rik2); - tmp2 = (rij2 + rik2 - rjk2); - tmp3 = (rik2 + rjk2 - rij2); - tmp4 = rij2 * rjk2 * rik2; + cutoffs_.disp2 = cutoff_to_bohr(input.vdw_cutoff_radius, input.vdw_radius_unit); + cutoffs_.disp3 = std::min(40.0, cutoffs_.disp2); + cutoffs_.cn = length_to_bohr(input.vdw_cn_thr, input.vdw_cn_thr_unit); + cutoffs_.width2 = input.vdw_cutoff_smooth_width_2b; + cutoffs_.width3 = input.vdw_cutoff_smooth_width_3b; - ang = (0.375 * tmp1 * tmp2 * tmp3 / tmp4 + 1.0) / std::pow(tmp4, 1.5); + if (cutoffs_.width2 < 0.0 || cutoffs_.width2 > cutoffs_.disp2) + { + ModuleBase::WARNING_QUIT("Vdwd3::Vdwd3", + "vdw_cutoff_smooth_width_2b must satisfy " + "0 <= width <= two-body cutoff"); + } + if (cutoffs_.width3 < 0.0 || cutoffs_.width3 > cutoffs_.disp3) + { + ModuleBase::WARNING_QUIT("Vdwd3::Vdwd3", + "vdw_cutoff_smooth_width_3b must satisfy " + "0 <= width <= three-body cutoff"); + } - eabc += ang * c9 * fdamp / 6.0; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end iat + write_parameters(plog); } -void Vdwd3::get_dc6_dcnij(int mxci, int mxcj, double cni, double cnj, int izi, int izj, - int iat, int jat, double &c6check, double &dc6i, double &dc6j) +void Vdwd3::write_parameters(std::ofstream* plog) const { - double r_save = 9999.0, c6mem = -1e99, zaehler = 0.0, nenner = 0.0; - double dzaehler_i = 0.0, dnenner_i = 0.0, dzaehler_j = 0.0, dnenner_j = 0.0; - double c6ref = 0.0, cn_refi = 0.0, cn_refj = 0.0, r = 0.0, expterm = 0.0, term = 0.0; - for (size_t a = 0; a != mxci; a++) { - for (size_t b = 0; b != mxcj; b++) - { - c6ref = para_.c6ab()[0][b][a][izj][izi]; - if (c6ref > 0) - { - cn_refi = para_.c6ab()[1][b][a][izj][izi]; - cn_refj = para_.c6ab()[2][b][a][izj][izi]; - r = (cn_refi - cni) * (cn_refi - cni) + (cn_refj - cnj) * (cn_refj - cnj); - if (r < r_save) - { - r_save = r; - c6mem = c6ref; - } - expterm = exp(para_.k3() * r); - zaehler += c6ref * expterm; - nenner += expterm; - expterm *= 2.0 * para_.k3(); - term = expterm * (cni - cn_refi); - dzaehler_i += c6ref * term; - dnenner_i += term; - - term = expterm * (cnj - cn_refj); - dzaehler_j += c6ref * term; - dnenner_j += term; - } - } -} + if (plog == nullptr) + { + return; + } - if (nenner > 1e-99) + *plog << "\nDFT-D3 parameters (s-dftd3 v1.5.0 numerical specification)\n" + << "XC functional: " << canonical_method_ << '\n' + << "damping: " << damping_name(parameters_.damping) << '\n' + << std::setprecision(10) + << "s6=" << parameters_.s6 << " s8=" << parameters_.s8 + << " s9=" << parameters_.s9; + if (parameters_.damping == d3::Damping::Rational) { - c6check = zaehler / nenner; - dc6i = ((dzaehler_i * nenner) - (dnenner_i * zaehler)) / (nenner * nenner); - dc6j = ((dzaehler_j * nenner) - (dnenner_j * zaehler)) / (nenner * nenner); + *plog << " a1=" << parameters_.a1 << " a2=" << parameters_.a2; } else { - c6check = c6mem; - dc6i = 0.0; - dc6j = 0.0; + *plog << " rs6=" << parameters_.rs6 << " rs8=" << parameters_.rs8; } + *plog << "\ncutoffs (Bohr): disp2=" << cutoffs_.disp2 + << " disp3=" << cutoffs_.disp3 << " CN=" << cutoffs_.cn + << " smooth_width_2b=" << cutoffs_.width2 + << " smooth_width_3b=" << cutoffs_.width3 << std::endl; } -void Vdwd3::pbc_gdisp(std::vector>& g, - ModuleBase::matrix& smearing_sigma, - double& energy) +d3::Structure Vdwd3::build_structure() const { - double e6 = 0.0; - double e8 = 0.0; - double eabc = 0.0; - std::vector c6save(ucell_.nat * (ucell_.nat + 1)), dc6_rest_sum(ucell_.nat * (ucell_.nat + 1) / 2), - dc6i(ucell_.nat), cn(ucell_.nat); - pbc_ncoord(cn); - std::vector> dc6ij(ucell_.nat, std::vector(ucell_.nat)); - double c6 = 0.0, dc6iji = 0.0, dc6ijj = 0.0; - double r = 0.0, r0 = 0.0, r2 = 0.0, r6 = 0.0, r7 = 0.0, r8 = 0.0, r9 = 0.0; - double r42 = 0.0, rcovij = 0.0, t6 = 0.0, t8 = 0.0, dc6_rest = 0.0; - int linii = 0, linij = 0; - ModuleBase::Vector3 tau; - std::vector>>> drij( - ucell_.nat * (ucell_.nat + 1) / 2, - std::vector>>( - 2 * rep_vdw_[0] + 1, - std::vector>(2 * rep_vdw_[1] + 1, std::vector(2 * rep_vdw_[2] + 1)))); - if (para_.version() == "d3_0") - { - double damp6 = 0.0, damp8 = 0.0; - for (int iat = 0; iat != ucell_.nat; iat++) - { - get_dc6_dcnij(para_.mxc()[iz_[iat]], para_.mxc()[iz_[iat]], cn[iat], cn[iat], - iz_[iat], iz_[iat], iat, iat, c6, dc6iji, dc6ijj); - - linii = lin(iat, iat); - c6save[linii] = c6; - dc6ij[iat][iat] = dc6iji; - r0 = para_.r0ab()[iz_[iat]][iz_[iat]]; - r42 = para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[iat]]; - rcovij = para_.rcov()[iz_[iat]] + para_.rcov()[iz_[iat]]; - - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - - // first dE/d(tau) - r2 = tau.norm2(); - if (r2 > 0.1 && r2 < para_.rthr2()) - { - r = std::sqrt(r2); - r6 = std::pow(r2, 3); - r7 = r6 * r; - r8 = r6 * r2; - r9 = r8 * r; - - t6 = std::pow(r / (para_.rs6() * r0), -para_.alp6()); - damp6 = 1.0 / (1.0 + 6.0 * t6); - t8 = std::pow(r / (para_.rs18() * r0), -para_.alp8()); - damp8 = 1.0 / (1.0 + 6.0 * t8); - - e6 += c6 * damp6 / r6 * 0.5; - e8 += 3.0 * c6 * r42 * damp8 / r8 * 0.5; - - // d(r^(-6))/d(tau) - drij[linii][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - += (-para_.s6() * (6.0 / (r7)*c6 * damp6) - - para_.s18() * (24.0 / (r9)*c6 * r42 * damp8)) - * 0.5; - // d(f_dmp)/d(tau) - drij[linii][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - += (para_.s6() * c6 / r7 * 6.0 * para_.alp6() * t6 * damp6 * damp6 - + para_.s18() * c6 * r42 / r9 * 18.0 * para_.alp8() * t8 * damp8 * damp8) - * 0.5; + d3::Structure structure; + structure.atomic_numbers.reserve(ucell_.nat); + structure.positions.reserve(ucell_.nat); - dc6_rest = (para_.s6() / r6 * damp6 + 3.0 * para_.s18() * r42 / r8 * damp8) * 0.5; - dc6i[iat] += dc6_rest * (dc6iji + dc6ijj); - dc6_rest_sum[linii] += dc6_rest; - } - } // end tau -} -} - for (int jat = 0; jat != iat; jat++) - { - get_dc6_dcnij(para_.mxc()[iz_[iat]], para_.mxc()[iz_[jat]], cn[iat], cn[jat], - iz_[iat], iz_[jat], iat, jat, c6, dc6iji, dc6ijj); - - linij = lin(iat, jat); - c6save[linij] = c6; - r0 = para_.r0ab()[iz_[iat]][iz_[jat]]; - r42 = para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[jat]]; - rcovij = para_.rcov()[iz_[iat]] + para_.rcov()[iz_[jat]]; - dc6ij[jat][iat] = dc6iji; - dc6ij[iat][jat] = dc6ijj; - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = (xyz_[jat] - xyz_[iat] + tau).norm2(); - if (r2 > para_.rthr2()) { - continue; -} - - r = std::sqrt(r2); - r6 = std::pow(r2, 3); - r7 = r6 * r; - r8 = r6 * r2; - r9 = r8 * r; - - t6 = std::pow(r / (para_.rs6() * r0), -para_.alp6()); - damp6 = 1.0 / (1.0 + 6.0 * t6); - t8 = std::pow(r / (para_.rs18() * r0), -para_.alp8()); - damp8 = 1.0 / (1.0 + 6.0 * t8); - - e6 += c6 * damp6 / r6; - e8 += 3.0 * c6 * r42 * damp8 / r8; - - // d(r^(-6))/d(r_ij) - drij[linij][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - += -para_.s6() * (6.0 / (r7)*c6 * damp6) - para_.s18() * (24.0 / (r9)*c6 * r42 * damp8); - // d(f_dmp)/d(r_ij) - drij[linij][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - += para_.s6() * c6 / r7 * 6.0 * para_.alp6() * t6 * damp6 * damp6 - + para_.s18() * c6 * r42 / r9 * 18.0 * para_.alp8() * t8 * damp8 * damp8; - - dc6_rest = para_.s6() / r6 * damp6 + 3.0 * para_.s18() * r42 / r8 * damp8; - dc6i[iat] += dc6_rest * dc6iji; - dc6i[jat] += dc6_rest * dc6ijj; - dc6_rest_sum[linij] += dc6_rest; - } // end tau -} -} - } // end jat - } // end iat - } // end d3_0 - else if (para_.version() == "d3_bj") + for (int it = 0; it < ucell_.ntype; ++it) { - double r4 = 0.0; - for (int iat = 0; iat != ucell_.nat; iat++) + const int atomic_number = atomic_number_from_symbol(ucell_.atoms[it].ncpp.psd); + for (int ia = 0; ia < ucell_.atoms[it].na; ++ia) { - get_dc6_dcnij(para_.mxc()[iz_[iat]], para_.mxc()[iz_[iat]], cn[iat], cn[iat], - iz_[iat], iz_[iat], iat, iat, c6, dc6iji, dc6ijj); - - linii = lin(iat, iat); - c6save[linii] = c6; - dc6ij[iat][iat] = dc6iji; - r42 = para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[iat]]; - r0 = para_.rs6() * std::sqrt(3.0 * r42) + para_.rs18(); - rcovij = para_.rcov()[iz_[iat]] + para_.rcov()[iz_[iat]]; - - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - - // first dE/d(tau) - r2 = tau.norm2(); - if (r2 > 0.1 && r2 < para_.rthr2()) - { - r = std::sqrt(r2); - r4 = r2 * r2; - r6 = std::pow(r2, 3); - r7 = r6 * r; - r8 = r6 * r2; - r9 = r8 * r; - - t6 = r6 + std::pow(r0, 6); - t8 = r8 + std::pow(r0, 8); - - e6 += c6 / t6 * 0.5; - e8 += 3.0 * c6 * r42 / t8 * 0.5; - - // d(1/r^(-6)+r0^6)/d(r) - drij[linii][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - += -para_.s6() * c6 * 6.0 * r4 * r / (t6 * t6) * 0.5 - - para_.s18() * c6 * 24.0 * r42 * r7 / (t8 * t8) * 0.5; - - dc6_rest = (para_.s6() / t6 + 3.0 * para_.s18() * r42 / t8) * 0.5; - dc6i[iat] += dc6_rest * (dc6iji + dc6ijj); - dc6_rest_sum[linii] += dc6_rest; - } - } // end tau -} -} - for (int jat = 0; jat != iat; jat++) - { - get_dc6_dcnij(para_.mxc()[iz_[iat]], para_.mxc()[iz_[jat]], cn[iat], cn[jat], - iz_[iat], iz_[jat], iat, jat, c6, dc6iji, dc6ijj); + structure.atomic_numbers.push_back(atomic_number); + structure.positions.push_back(to_d3_vector(ucell_.atoms[it].tau[ia] * ucell_.lat0)); + } + } - linij = lin(iat, jat); - c6save[linij] = c6; - r42 = para_.r2r4()[iz_[iat]] * para_.r2r4()[iz_[jat]]; - r0 = para_.rs6() * std::sqrt(3.0 * r42) + para_.rs18(); - rcovij = para_.rcov()[iz_[iat]] + para_.rcov()[iz_[jat]]; - dc6ij[jat][iat] = dc6iji; - dc6ij[iat][jat] = dc6ijj; - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = (xyz_[jat] - xyz_[iat] + tau).norm2(); - if (r2 > para_.rthr2()) { - continue; + structure.lattice = {{to_d3_vector(ucell_.a1 * ucell_.lat0), + to_d3_vector(ucell_.a2 * ucell_.lat0), + to_d3_vector(ucell_.a3 * ucell_.lat0)}}; + structure.periodic = {{true, true, true}}; + return structure; } - r = std::sqrt(r2); - r4 = r2 * r2; - r6 = std::pow(r2, 3); - r7 = r6 * r; - r8 = r6 * r2; - r9 = r8 * r; - - t6 = r6 + std::pow(r0, 6); - t8 = r8 + std::pow(r0, 8); - - e6 += c6 / t6; - e8 += 3.0 * c6 * r42 / t8; +void Vdwd3::evaluate_impl(const VdwRequest& request, VdwResult& result) +{ + ModuleBase::TITLE("Vdwd3", "evaluate"); + ModuleBase::timer::start("Vdwd3", "evaluate"); - drij[linij][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - += -para_.s6() * c6 * 6.0 * r4 * r / (t6 * t6) - - para_.s18() * c6 * 24.0 * r42 * r7 / (t8 * t8); + d3::Result d3_result; + std::string error; + const bool derivatives = request.force || request.stress; + if (!d3::evaluate(build_structure(), parameters_, cutoffs_, derivatives, d3_result, error)) + { + ModuleBase::WARNING_QUIT("Vdwd3::evaluate", error); + } - dc6_rest = para_.s6() / t6 + 3.0 * para_.s18() * r42 / t8; - dc6i[iat] += dc6_rest * dc6iji; - dc6i[jat] += dc6_rest * dc6ijj; - dc6_rest_sum[linij] += dc6_rest; - } // end tau -} -} - } // end jat - } // end iat - } // end d3_bj + // The native core follows s-dftd3 and returns Hartree-based quantities. + result.energy = 2.0 * d3_result.energy; - if (para_.abc()) + if (request.force) { - ModuleBase::Vector3 ijvec, ikvec, jkvec, jtau, ktau; - std::vector repmin(3), repmax(3); - double sr9 = 0.75, alp9 = -16.0; - double linik, linjk, rij2, rik2, rjk2, rr0ij, rr0ik, rr0jk, geomean2, geomean, geomean3, r0av, r; - double c6ij, c6ik, c6jk, c9, damp9, ang, dfdmp, dang, tmp1, dc9; - for (int iat = 2; iat < ucell_.nat; iat++) + result.force.resize(ucell_.nat); + for (int iat = 0; iat < ucell_.nat; ++iat) { - for (int jat = 1; jat != iat; jat++) - { - linij = lin(iat, jat); - ijvec = xyz_[jat] - xyz_[iat]; - - c6ij = c6save[linij]; - for (int kat = 0; kat != jat; kat++) - { - linik = lin(iat, kat); - linjk = lin(jat, kat); - ikvec = xyz_[kat] - xyz_[iat]; - jkvec = xyz_[kat] - xyz_[jat]; - - c6ik = c6save[linik]; - c6jk = c6save[linjk]; - c9 = -1.0 * std::sqrt(c6ij * c6ik * c6jk); - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = (ijvec + jtau).norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / para_.r0ab()[iz_[jat]][iz_[iat]]; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - ktau = static_cast(ktaux) * lat_[0] - + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = (ikvec + ktau).norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / para_.r0ab()[iz_[kat]][iz_[iat]]; - rr0jk = std::sqrt(rjk2) / para_.r0ab()[iz_[kat]][iz_[jat]]; - - geomean2 = rij2 * rjk2 * rik2; - r0av = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - damp9 = 1.0 / (1.0 + 6.0 * std::pow(sr9 * r0av, alp9)); - geomean = std::sqrt(geomean2); - geomean3 = geomean * geomean2; - ang = 0.375 * (rij2 + rjk2 - rik2) * (rij2 - rjk2 + rik2) - * (-rij2 + rjk2 + rik2) / (geomean3 * geomean2) - + 1.0 / geomean3; - eabc += ang * c9 * damp9; - dc6_rest = ang * damp9; - dfdmp = 2.0 * alp9 * std::pow(0.75 * r0av, alp9) * damp9 * damp9; - - r = std::sqrt(rij2); - dang = -0.375 - * (std::pow(rij2, 3) + std::pow(rij2, 2) * (rjk2 + rik2) - + rij2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rik2 - + 3.0 * std::pow(rik2, 2)) - - 5.0 * std::pow(rjk2 - rik2, 2) * (rjk2 + rik2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linij][jtaux + rep_vdw_[0]][jtauy + rep_vdw_[1]][jtauz + rep_vdw_[2]] - -= tmp1; - - r = std::sqrt(rik2); - dang = -0.375 - * (std::pow(rik2, 3) + std::pow(rik2, 2) * (rjk2 + rij2) - + rik2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rjk2 - rij2, 2) * (rjk2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linik][ktaux + rep_vdw_[0]][ktauy + rep_vdw_[1]][ktauz + rep_vdw_[2]] - -= tmp1; - - r = std::sqrt(rjk2); - dang = -0.375 - * (std::pow(rjk2, 3) + std::pow(rjk2, 2) * (rik2 + rij2) - + rjk2 * (3.0 * std::pow(rik2, 2) + 2.0 * rik2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rik2 - rij2, 2) * (rik2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linjk][ktaux - jtaux + rep_vdw_[0]][ktauy - jtauy + rep_vdw_[1]] - [ktauz - jtauz + rep_vdw_[2]] - -= tmp1; - - dc9 = (dc6ij[jat][iat] / c6ij + dc6ij[kat][iat] / c6ik) * c9 * 0.5; - dc6i[iat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][jat] / c6ij + dc6ij[kat][jat] / c6jk) * c9 * 0.5; - dc6i[jat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][kat] / c6ik + dc6ij[jat][kat] / c6jk) * c9 * 0.5; - dc6i[kat] += dc6_rest * dc9; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end kat - } // end jat + result.force[iat] = ModuleBase::Vector3(-2.0 * d3_result.gradient[iat].x, + -2.0 * d3_result.gradient[iat].y, + -2.0 * d3_result.gradient[iat].z); } - for (int iat = 1; iat != ucell_.nat; iat++) - { - int jat = iat; - linij = lin(iat, jat); - ijvec.set(0, 0, 0); - - c6ij = c6save[linij]; - for (int kat = 0; kat != iat; kat++) - { - linjk = lin(jat, kat); - linik = linjk; - ikvec = xyz_[kat] - xyz_[iat]; - jkvec = ikvec; - - c6ik = c6save[linik]; - c6jk = c6ik; - c9 = -1.0 * std::sqrt(c6ij * c6ik * c6jk); - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - if (jtaux == 0 && jtauy == 0 && jtauz == 0) { - continue; -} - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = jtau.norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / para_.r0ab()[iz_[jat]][iz_[iat]]; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - ktau = static_cast(ktaux) * lat_[0] - + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = (ikvec + ktau).norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / para_.r0ab()[iz_[kat]][iz_[iat]]; - rr0jk = std::sqrt(rjk2) / para_.r0ab()[iz_[kat]][iz_[jat]]; - - geomean2 = rij2 * rjk2 * rik2; - r0av = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - damp9 = 1.0 / (1.0 + 6.0 * std::pow(sr9 * r0av, alp9)); - geomean = std::sqrt(geomean2); - geomean3 = geomean * geomean2; - ang = 0.375 * (rij2 + rjk2 - rik2) * (rij2 - rjk2 + rik2) - * (-rij2 + rjk2 + rik2) / (geomean3 * geomean2) - + 1.0 / geomean3; - eabc += ang * c9 * damp9 / 2.0; - dc6_rest = ang * damp9 / 2.0; - dfdmp = 2.0 * alp9 * std::pow(0.75 * r0av, alp9) * damp9 * damp9; - - r = std::sqrt(rij2); - dang = -0.375 - * (std::pow(rij2, 3) + std::pow(rij2, 2) * (rjk2 + rik2) - + rij2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rik2 - + 3.0 * std::pow(rik2, 2)) - - 5.0 * std::pow(rjk2 - rik2, 2) * (rjk2 + rik2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linij][jtaux + rep_vdw_[0]][jtauy + rep_vdw_[1]][jtauz + rep_vdw_[2]] - -= tmp1 / 2.0; - - r = std::sqrt(rik2); - dang = -0.375 - * (std::pow(rik2, 3) + std::pow(rik2, 2) * (rjk2 + rij2) - + rik2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rjk2 - rij2, 2) * (rjk2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linik][ktaux + rep_vdw_[0]][ktauy + rep_vdw_[1]][ktauz + rep_vdw_[2]] - -= tmp1 / 2.0; - - r = std::sqrt(rjk2); - dang = -0.375 - * (std::pow(rjk2, 3) + std::pow(rjk2, 2) * (rik2 + rij2) - + rjk2 * (3.0 * std::pow(rik2, 2) + 2.0 * rik2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rik2 - rij2, 2) * (rik2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linjk][ktaux - jtaux + rep_vdw_[0]][ktauy - jtauy + rep_vdw_[1]] - [ktauz - jtauz + rep_vdw_[2]] - -= tmp1 / 2.0; - - dc9 = (dc6ij[jat][iat] / c6ij + dc6ij[kat][iat] / c6ik) * c9 * 0.5; - dc6i[iat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][jat] / c6ij + dc6ij[kat][jat] / c6jk) * c9 * 0.5; - dc6i[jat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][kat] / c6ik + dc6ij[jat][kat] / c6jk) * c9 * 0.5; - dc6i[kat] += dc6_rest * dc9; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end kat - } // end iat - - for (int iat = 1; iat != ucell_.nat; iat++) { - for (int jat = 0; jat != iat; jat++) - { - int kat = jat; - linij = lin(iat, jat); - linjk = lin(jat, kat); - linik = linij; - ikvec = xyz_[kat] - xyz_[iat]; - ijvec = ikvec; - jkvec.set(0, 0, 0); - - c6ij = c6save[linij]; - c6ik = c6ij; - c6jk = c6save[linjk]; - c9 = -1.0 * std::sqrt(c6ij * c6ik * c6jk); - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = (ijvec + jtau).norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / para_.r0ab()[iz_[jat]][iz_[iat]]; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - if (jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) { - continue; -} - ktau = static_cast(ktaux) * lat_[0] - + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = (ikvec + ktau).norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / para_.r0ab()[iz_[kat]][iz_[iat]]; - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0jk = std::sqrt(rjk2) / para_.r0ab()[iz_[kat]][iz_[jat]]; - - geomean2 = rij2 * rjk2 * rik2; - r0av = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - damp9 = 1.0 / (1.0 + 6.0 * std::pow(sr9 * r0av, alp9)); - geomean = std::sqrt(geomean2); - geomean3 = geomean * geomean2; - ang = 0.375 * (rij2 + rjk2 - rik2) * (rij2 - rjk2 + rik2) - * (-rij2 + rjk2 + rik2) / (geomean3 * geomean2) - + 1.0 / geomean3; - eabc += ang * c9 * damp9 / 2.0; - dc6_rest = ang * damp9 / 2.0; - dfdmp = 2.0 * alp9 * std::pow(0.75 * r0av, alp9) * damp9 * damp9; - - r = std::sqrt(rij2); - dang = -0.375 - * (std::pow(rij2, 3) + std::pow(rij2, 2) * (rjk2 + rik2) - + rij2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rik2 - + 3.0 * std::pow(rik2, 2)) - - 5.0 * std::pow(rjk2 - rik2, 2) * (rjk2 + rik2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linij][jtaux + rep_vdw_[0]][jtauy + rep_vdw_[1]][jtauz + rep_vdw_[2]] - -= tmp1 / 2.0; - - r = std::sqrt(rik2); - dang = -0.375 - * (std::pow(rik2, 3) + std::pow(rik2, 2) * (rjk2 + rij2) - + rik2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rjk2 - rij2, 2) * (rjk2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linik][ktaux + rep_vdw_[0]][ktauy + rep_vdw_[1]][ktauz + rep_vdw_[2]] - -= tmp1 / 2.0; - - r = std::sqrt(rjk2); - dang = -0.375 - * (std::pow(rjk2, 3) + std::pow(rjk2, 2) * (rik2 + rij2) - + rjk2 * (3.0 * std::pow(rik2, 2) + 2.0 * rik2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rik2 - rij2, 2) * (rik2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linjk][ktaux - jtaux + rep_vdw_[0]][ktauy - jtauy + rep_vdw_[1]] - [ktauz - jtauz + rep_vdw_[2]] - -= tmp1 / 2.0; - - dc9 = (dc6ij[jat][iat] / c6ij + dc6ij[kat][iat] / c6ik) * c9 * 0.5; - dc6i[iat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][jat] / c6ij + dc6ij[kat][jat] / c6jk) * c9 * 0.5; - dc6i[jat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][kat] / c6ik + dc6ij[jat][kat] / c6jk) * c9 * 0.5; - dc6i[kat] += dc6_rest * dc9; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // end jtaux - } // end jat -} - // end iat - - for (int iat = 0; iat != ucell_.nat; iat++) - { - int jat = iat; - int kat = iat; - ijvec.set(0, 0, 0); - linij = lin(iat, jat); - linik = lin(iat, kat); - linjk = lin(jat, kat); - ikvec = ijvec; - jkvec = ikvec; - c6ij = c6save[linij]; - c6ik = c6ij; - c6jk = c6ij; - c9 = -1.0 * std::sqrt(c6ij * c6ik * c6jk); - - for (int jtaux = -rep_cn_[0]; jtaux <= rep_cn_[0]; jtaux++) - { - repmin[0] = std::max(-rep_cn_[0], jtaux - rep_cn_[0]); - repmax[0] = std::min(rep_cn_[0], jtaux + rep_cn_[0]); - for (int jtauy = -rep_cn_[1]; jtauy <= rep_cn_[1]; jtauy++) - { - repmin[1] = std::max(-rep_cn_[1], jtauy - rep_cn_[1]); - repmax[1] = std::min(rep_cn_[1], jtauy + rep_cn_[1]); - for (int jtauz = -rep_cn_[2]; jtauz <= rep_cn_[2]; jtauz++) - { - repmin[2] = std::max(-rep_cn_[2], jtauz - rep_cn_[2]); - repmax[2] = std::min(rep_cn_[2], jtauz + rep_cn_[2]); - if (jtaux == 0 && jtauy == 0 && jtauz == 0) { - continue; -} - jtau = static_cast(jtaux) * lat_[0] + static_cast(jtauy) * lat_[1] - + static_cast(jtauz) * lat_[2]; - rij2 = jtau.norm2(); - if (rij2 > para_.cn_thr2()) { - continue; -} - rr0ij = std::sqrt(rij2) / para_.r0ab()[iz_[jat]][iz_[iat]]; - - for (int ktaux = repmin[0]; ktaux <= repmax[0]; ktaux++) { - for (int ktauy = repmin[1]; ktauy <= repmax[1]; ktauy++) { - for (int ktauz = repmin[2]; ktauz <= repmax[2]; ktauz++) - { - if (ktaux == 0 && ktauy == 0 && ktauz == 0) { - continue; -} - if (jtaux == ktaux && jtauy == ktauy && jtauz == ktauz) { - continue; -} - ktau = static_cast(ktaux) * lat_[0] + static_cast(ktauy) * lat_[1] - + static_cast(ktauz) * lat_[2]; - rik2 = ktau.norm2(); - if (rik2 > para_.cn_thr2()) { - continue; -} - rr0ik = std::sqrt(rik2) / para_.r0ab()[iz_[kat]][iz_[iat]]; - - rjk2 = (jkvec + ktau - jtau).norm2(); - if (rjk2 > para_.cn_thr2()) { - continue; -} - rr0jk = std::sqrt(rjk2) / para_.r0ab()[iz_[kat]][iz_[jat]]; - - geomean2 = rij2 * rjk2 * rik2; - r0av = std::pow(rr0ij * rr0ik * rr0jk, 1.0 / 3.0); - damp9 = 1.0 / (1.0 + 6.0 * std::pow(sr9 * r0av, alp9)); - geomean = std::sqrt(geomean2); - geomean3 = geomean * geomean2; - ang = 0.375 * (rij2 + rjk2 - rik2) * (rij2 - rjk2 + rik2) * (-rij2 + rjk2 + rik2) - / (geomean3 * geomean2) - + 1.0 / geomean3; - eabc += ang * c9 * damp9 / 6.0; - dc6_rest = ang * damp9 / 6.0; - dfdmp = 2.0 * alp9 * std::pow(0.75 * r0av, alp9) * damp9 * damp9; - - r = std::sqrt(rij2); - dang = -0.375 - * (std::pow(rij2, 3) + std::pow(rij2, 2) * (rjk2 + rik2) - + rij2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rik2 - + 3.0 * std::pow(rik2, 2)) - - 5.0 * std::pow(rjk2 - rik2, 2) * (rjk2 + rik2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linij][jtaux + rep_vdw_[0]][jtauy + rep_vdw_[1]][jtauz + rep_vdw_[2]] - -= tmp1 / 6.0; - - r = std::sqrt(rik2); - dang = -0.375 - * (std::pow(rik2, 3) + std::pow(rik2, 2) * (rjk2 + rij2) - + rik2 * (3.0 * std::pow(rjk2, 2) + 2.0 * rjk2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rjk2 - rij2, 2) * (rjk2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linik][ktaux + rep_vdw_[0]][ktauy + rep_vdw_[1]][ktauz + rep_vdw_[2]] - -= tmp1 / 6.0; - - r = std::sqrt(rjk2); - dang = -0.375 - * (std::pow(rjk2, 3) + std::pow(rjk2, 2) * (rik2 + rij2) - + rjk2 * (3.0 * std::pow(rik2, 2) + 2.0 * rik2 * rij2 - + 3.0 * std::pow(rij2, 2)) - - 5.0 * std::pow(rik2 - rij2, 2) * (rik2 + rij2)) - / (r * geomean3 * geomean2); - tmp1 = -dang * c9 * damp9 + dfdmp / r * c9 * ang; - drij[linjk][ktaux - jtaux + rep_vdw_[0]][ktauy - jtauy + rep_vdw_[1]] - [ktauz - jtauz + rep_vdw_[2]] - -= tmp1 / 6.0; - - dc9 = (dc6ij[jat][iat] / c6ij + dc6ij[kat][iat] / c6ik) * c9 * 0.5; - dc6i[iat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][jat] / c6ij + dc6ij[kat][jat] / c6jk) * c9 * 0.5; - dc6i[jat] += dc6_rest * dc9; - - dc9 = (dc6ij[iat][kat] / c6ik + dc6ij[jat][kat] / c6jk) * c9 * 0.5; - dc6i[kat] += dc6_rest * dc9; - } // end ktau -} -} - } // end jtauz - } // end jtauy - } // jtaux - } // end iat + result.has_force = true; } - // dE/dr_ij * dr_ij/dxyz_i - double expterm, dcnn, x1; - ModuleBase::Vector3 rij, vec3; - for (int iat = 1; iat != ucell_.nat; iat++) { - for (int jat = 0; jat != iat; jat++) - { - linij = lin(iat, jat); - rcovij = para_.rcov()[iz_[iat]] + para_.rcov()[iz_[jat]]; - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - rij = xyz_[jat] - xyz_[iat] + tau; - r2 = rij.norm2(); - if (r2 > para_.rthr2() || r2 < 0.5) { - continue; -} - r = std::sqrt(r2); - if (r2 < para_.cn_thr2()) - { - expterm = exp(-para_.k1() * (rcovij / r - 1.0)); - dcnn = -para_.k1() * rcovij * expterm / (r2 * (expterm + 1.0) * (expterm + 1.0)); - } - else { - dcnn = 0.0; -} - x1 = drij[linij][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] - + dcnn * (dc6i[iat] + dc6i[jat]); - vec3 = x1 * rij / r; - g[iat] += vec3; - g[jat] -= vec3; - - std::vector vec = {vec3.x, vec3.y, vec3.z}; - std::vector rij_vec = {rij.x, rij.y, rij.z}; - for (size_t i = 0; i != 3; i++) { - for (size_t j = 0; j != 3; j++) - { - smearing_sigma(i, j) += vec[j] * rij_vec[i]; - } -} - } // end tau -} -} - } // end iat, jat -} - for (int iat = 0; iat != ucell_.nat; iat++) + if (request.stress) { - linii = lin(iat, iat); - rcovij = para_.rcov()[iz_[iat]] + para_.rcov()[iz_[iat]]; - for (int taux = -rep_vdw_[0]; taux <= rep_vdw_[0]; taux++) { - for (int tauy = -rep_vdw_[1]; tauy <= rep_vdw_[1]; tauy++) { - for (int tauz = -rep_vdw_[2]; tauz <= rep_vdw_[2]; tauz++) - { - if (taux == 0 && tauy == 0 && tauz == 0) { - continue; -} - tau = static_cast(taux) * lat_[0] + static_cast(tauy) * lat_[1] - + static_cast(tauz) * lat_[2]; - r2 = tau.norm2(); - r = std::sqrt(r2); - if (r2 < para_.cn_thr2()) - { - expterm = exp(-para_.k1() * (rcovij / r - 1.0)); - dcnn = -para_.k1() * rcovij * expterm / (r2 * (expterm + 1.0) * (expterm + 1.0)); - } - else { - dcnn = 0.0; -} - x1 = drij[linii][taux + rep_vdw_[0]][tauy + rep_vdw_[1]][tauz + rep_vdw_[2]] + dcnn * dc6i[iat]; - - vec3 = x1 * tau / r; - std::vector vec = {vec3.x, vec3.y, vec3.z}; - std::vector tau_vec = {tau.x, tau.y, tau.z}; - for (size_t i = 0; i != 3; i++) { - for (size_t j = 0; j != 3; j++) - { - smearing_sigma(i, j) += vec[j] * tau_vec[i]; - } -} - } // end tau -} -} - } // end iat + const d3::Matrix3& sigma = d3_result.virial; + result.stress = ModuleBase::Matrix3(2.0 * sigma.value[0][0], + 2.0 * sigma.value[0][1], + 2.0 * sigma.value[0][2], + 2.0 * sigma.value[1][0], + 2.0 * sigma.value[1][1], + 2.0 * sigma.value[1][2], + 2.0 * sigma.value[2][0], + 2.0 * sigma.value[2][1], + 2.0 * sigma.value[2][2]) + / ucell_.omega; + result.has_stress = true; + } - energy = (-para_.s6() * e6 - para_.s18() * e8 - eabc) * 2.0; + ModuleBase::timer::end("Vdwd3", "evaluate"); } } // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdwd3.h b/source/source_hamilt/module_vdw/vdwd3.h index 207b9f94c24..c4fe96a8a7b 100644 --- a/source/source_hamilt/module_vdw/vdwd3.h +++ b/source/source_hamilt/module_vdw/vdwd3.h @@ -1,72 +1,33 @@ -//========================================================== -// AUTHOR : Yuyang Ji -// DATE : 2019-04-22 -// UPDATE : 2021-4-19 -//========================================================== - #ifndef VDWD3_H #define VDWD3_H +#include "vdwd3_types.h" #include "vdw.h" +#include +#include + namespace vdw { class Vdwd3 : public Vdw { - public: - Vdwd3(const UnitCell &unit_in) : Vdw(unit_in) { } - - ~Vdwd3() = default; + Vdwd3(const UnitCell& unit_in, + const std::string& xc_name, + const Input_para& input, + std::ofstream* plog = nullptr); - Vdwd3Parameters ¶meter() { return para_; } - const Vdwd3Parameters ¶meter() const { return para_; } + ~Vdwd3() override = default; private: - Vdwd3Parameters para_; - - std::vector> lat_; - std::vector iz_; - std::vector> xyz_; - std::vector rep_vdw_; - std::vector rep_cn_; + d3::Parameters parameters_; + d3::Cutoffs cutoffs_; + std::string canonical_method_; void evaluate_impl(const VdwRequest& request, VdwResult& result) override; - - void evaluate_energy(double& energy); - - void init(); - - void set_criteria(double rthr, const std::vector> &lat, std::vector &tau_max); - - std::vector atom_kind(); - - void get_c6(int iat, int jat, double nci, double ncj, double &c6); - - void pbc_ncoord(std::vector &cn); - - void pbc_three_body(const std::vector &iz, - const std::vector> &lat, - const std::vector> &xyz, - const std::vector &rep_cn, - const std::vector &cc6ab, - double &eabc); - - void pbc_gdisp(std::vector>& g, - ModuleBase::matrix& smearing_sigma, - double& energy); - - void get_dc6_dcnij(int mxci, int mxcj, double cni, double cnj, int izi, int izj, int iat, int jat, - double &c6check, double &dc6i, double &dc6j); - - int lin(int i1, int i2) - { - int idum1 = std::max(i1 + 1, i2 + 1); - int idum2 = std::min(i1 + 1, i2 + 1); - int res = idum2 + idum1 * (idum1 - 1) / 2 - 1; - return res; - } + d3::Structure build_structure() const; + void write_parameters(std::ofstream* plog) const; }; } // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdwd3_auto_xcpar.cpp b/source/source_hamilt/module_vdw/vdwd3_auto_xcpar.cpp deleted file mode 100644 index c2c68bb4a1d..00000000000 --- a/source/source_hamilt/module_vdw/vdwd3_auto_xcpar.cpp +++ /dev/null @@ -1,587 +0,0 @@ -/** - * Intro - * ----- - * This file stores XC dependent DFT-D3 parameters for Grimme-D3 - * dispersion correction. - * - * Supported forms: - * - * DFT-D3(0): zero-damping - * DFT-D3(BJ): Becke-Johnson damping - * DFT-D3M(0): zero-damping with modified damping function - * DFT-D3M(BJ): Becke-Johnson damping with modified damping function - * - * A detailed introduction of undamped, and BJ damping, the modified - * damping can be found in DFT-D3 software manual, see: - * https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/man.pdf - * - * Other excellent learning materials (where you can find expression - * of both DFT-D2 and DFT-D3): - * DFT-D2: https://www.vasp.at/wiki/index.php/DFT-D2 - * DFT-D3: https://www.vasp.at/wiki/index.php/DFT-D3 - * - * Usage - * ----- - * call function DFTD3::search(xc, method, param) to get the DFT-D3 parameters - * for the given XC functional. The obtained param should be a std::vector, - * in which the first 9 elements are the DFT-D3 parameters: - * 's6', 'sr6', 'a1', 's8', 'sr8', 'a2', 's9', 'alp', 'bet' - * - * ParamNotFoundError - * ------------------ - * If the requested D3 parameters of XC are not found, then the ABACUS will - * WARNING_QUIT with the message "DFT-D3 parameters for XC not found". - * - * Other dispersion correction - * --------------------------- - * there are other kinds of dispersion correction, such as the xc VV09, VV10, - * and rVV10, and the vdw-DF family nonlocal dispersion correction. They will - * be mixed directly with the correlation and exchange part, which act - * differently from the DFT-D2 and D3 methods. - * - * Special: Omega-B97 family - * ------------------------- - * (thanks for help and discussion with @hhebrewsnabla and @moolawooda) - * wB97 XC family is special, their DFT-D3 supports are quite complicated. - * - * wB97 long-range exx with B97 - * wB97X wB97 with additional short-range exx - * wB97X-D wB97X_D from libXC with DFTD2, not in DFTD3 framework - * wB97X-D3 wB97X_D3 from libXC with DFTD3(0) - * wB97X-D3(BJ) wB97X_V from libXC with DFTD3(BJ) - * wB97X-V with VV10, not in DFTD3 framework - * wB97M-V with VV10, not in DFTD3 framework - * - * Recommended: http://bbs.keinsci.com/thread-19076-1-1.html - * Related information from Pyscf Github repo: - * https://github.com/pyscf/pyscf/issues/2069 - * - */ -#include -#include -#include -#include -#include -#include -#include -#include "source_base/formatter.h" -#include "source_base/tool_quit.h" -#include "source_hamilt/module_vdw/vdwd3_parameters.h" - -// DFT-D3(BJ) -const std::pair> bj_data[] = { - {"__default__", {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 14.0, 0.0}}, - {"bp", {1.0, 0.3946, 0.3946, 3.2822, 4.8516, 4.8516, 1.0, 14.0, 0.0}}, - {"blyp", {1.0, 0.4298, 0.4298, 2.6996, 4.2359, 4.2359, 1.0, 14.0, 0.0}}, - {"revpbe", {1.0, 0.5238, 0.5238, 2.355, 3.5016, 3.5016, 1.0, 14.0, 0.0}}, - {"rpbe", {1.0, 0.182, 0.182, 0.8318, 4.0094, 4.0094, 1.0, 14.0, 0.0}}, - {"b97_d", {1.0, 0.5545, 0.5545, 2.2609, 3.2297, 3.2297, 1.0, 14.0, 0.0}}, - {"b973c", {1.0, 0.37, 0.37, 1.5, 4.1, 4.1, 1.0, 14.0, 0.0}}, - {"pbe", {1.0, 0.4289, 0.4289, 0.7875, 4.4407, 4.4407, 1.0, 14.0, 0.0}}, - {"rpw86pbe", {1.0, 0.4613, 0.4613, 1.3845, 4.5062, 4.5062, 1.0, 14.0, 0.0}}, - {"b3lyp", {1.0, 0.3981, 0.3981, 1.9889, 4.4211, 4.4211, 1.0, 14.0, 0.0}}, - {"tpss", {1.0, 0.4535, 0.4535, 1.9435, 4.4752, 4.4752, 1.0, 14.0, 0.0}}, - {"hf", {1.0, 0.3385, 0.3385, 0.9171, 2.883, 2.883, 1.0, 14.0, 0.0}}, - {"tpss0", {1.0, 0.3768, 0.3768, 1.2576, 4.5865, 4.5865, 1.0, 14.0, 0.0}}, - {"pbe0", {1.0, 0.4145, 0.4145, 1.2177, 4.8593, 4.8593, 1.0, 14.0, 0.0}}, - {"hse06", {1.0, 0.383, 0.383, 2.31, 5.685, 5.685, 1.0, 14.0, 0.0}}, - {"hse", {1.0, 0.383, 0.383, 2.31, 5.685, 5.685, 1.0, 14.0, 0.0}}, // ABACUS implements HSE06 as HSE - {"revpbe38", {1.0, 0.4309, 0.4309, 1.476, 3.9446, 3.9446, 1.0, 14.0, 0.0}}, - {"pw6b95", {1.0, 0.2076, 0.2076, 0.7257, 6.375, 6.375, 1.0, 14.0, 0.0}}, - {"b2plyp", {0.64, 0.3065, 0.3065, 0.9147, 5.057, 5.057, 1.0, 14.0, 0.0}}, - {"dsdblyp", {0.5, 0.0, 0.0, 0.213, 6.0519, 6.0519, 1.0, 14.0, 0.0}}, - {"dsdblypfc", {0.5, 0.0009, 0.0009, 0.2112, 5.9807, 5.9807, 1.0, 14.0, 0.0}}, - {"dodscan66", {0.3152, 0.0, 0.0, 0.0, 5.75, 5.75, 1.0, 14.0, 0.0}}, - {"revdsdblyp", {0.5451, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}}, - {"revdsdpbep86", {0.4377, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}}, - {"revdsdpbeb95", {0.3686, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}}, - {"revdsdpbe", {0.5746, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}}, - {"revdodblyp", {0.6145, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}}, - {"revdodpbep86", {0.477, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}}, - {"revdodpbeb95", {0.4107, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}}, - {"revdodpbe", {0.6067, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}}, - {"bop", {1.0, 0.487, 0.487, 3.295, 3.5043, 3.5043, 1.0, 14.0, 0.0}}, - {"mpwlyp", {1.0, 0.4831, 0.4831, 2.0077, 4.5323, 4.5323, 1.0, 14.0, 0.0}}, - {"olyp", {1.0, 0.5299, 0.5299, 2.6205, 2.8065, 2.8065, 1.0, 14.0, 0.0}}, - {"pbesol", {1.0, 0.4466, 0.4466, 2.9491, 6.1742, 6.1742, 1.0, 14.0, 0.0}}, - {"bpbe", {1.0, 0.4567, 0.4567, 4.0728, 4.3908, 4.3908, 1.0, 14.0, 0.0}}, - {"opbe", {1.0, 0.5512, 0.5512, 3.3816, 2.9444, 2.9444, 1.0, 14.0, 0.0}}, - {"ssb", {1.0, -0.0952, -0.0952, -0.1744, 5.217, 5.217, 1.0, 14.0, 0.0}}, - {"revssb", {1.0, 0.472, 0.472, 0.4389, 4.0986, 4.0986, 1.0, 14.0, 0.0}}, - {"otpss", {1.0, 0.4634, 0.4634, 2.7495, 4.3153, 4.3153, 1.0, 14.0, 0.0}}, - {"b3pw91", {1.0, 0.4312, 0.4312, 2.8524, 4.4693, 4.4693, 1.0, 14.0, 0.0}}, - {"bhlyp", {1.0, 0.2793, 0.2793, 1.0354, 4.9615, 4.9615, 1.0, 14.0, 0.0}}, - {"revpbe0", {1.0, 0.4679, 0.4679, 1.7588, 3.7619, 3.7619, 1.0, 14.0, 0.0}}, - {"tpssh", {1.0, 0.4529, 0.4529, 2.2382, 4.655, 4.655, 1.0, 14.0, 0.0}}, - {"mpw1b95", {1.0, 0.1955, 0.1955, 1.0508, 6.4177, 6.4177, 1.0, 14.0, 0.0}}, - {"pwb6k", {1.0, 0.1805, 0.1805, 0.9383, 7.7627, 7.7627, 1.0, 14.0, 0.0}}, - {"b1b95", {1.0, 0.2092, 0.2092, 1.4507, 5.5545, 5.5545, 1.0, 14.0, 0.0}}, - {"bmk", {1.0, 0.194, 0.194, 2.086, 5.9197, 5.9197, 1.0, 14.0, 0.0}}, - {"camb3lyp", {1.0, 0.3708, 0.3708, 2.0674, 5.4743, 5.4743, 1.0, 14.0, 0.0}}, - {"lcwpbe", {1.0, 0.3919, 0.3919, 1.8541, 5.0897, 5.0897, 1.0, 14.0, 0.0}}, - {"b2gpplyp", {0.56, 0.0, 0.0, 0.2597, 6.3332, 6.3332, 1.0, 14.0, 0.0}}, - {"ptpss", {0.75, 0.0, 0.0, 0.2804, 6.5745, 6.5745, 1.0, 14.0, 0.0}}, - {"pwpb95", {0.82, 0.0, 0.0, 0.2904, 7.3141, 7.3141, 1.0, 14.0, 0.0}}, - {"hf_mixed", {1.0, 0.5607, 0.5607, 3.9027, 4.5622, 4.5622, 1.0, 14.0, 0.0}}, - {"hf_sv", {1.0, 0.4249, 0.4249, 2.1849, 4.2783, 4.2783, 1.0, 14.0, 0.0}}, - {"hf_minis", {1.0, 0.1702, 0.1702, 0.9841, 3.8506, 3.8506, 1.0, 14.0, 0.0}}, - {"b3lyp_631gd", {1.0, 0.5014, 0.5014, 4.0672, 4.8409, 4.8409, 1.0, 14.0, 0.0}}, - {"hcth120", {1.0, 0.3563, 0.3563, 1.0821, 4.3359, 4.3359, 1.0, 14.0, 0.0}}, - {"dftb3", {1.0, 0.5719, 0.5719, 0.5883, 3.6017, 3.6017, 1.0, 14.0, 0.0}}, - {"pw1pw", {1.0, 0.3807, 0.3807, 2.3363, 5.8844, 5.8844, 1.0, 14.0, 0.0}}, - {"pwgga", {1.0, 0.2211, 0.2211, 2.691, 6.7278, 6.7278, 1.0, 14.0, 0.0}}, - {"hsesol", {1.0, 0.465, 0.465, 2.9215, 6.2003, 6.2003, 1.0, 14.0, 0.0}}, - {"hf3c", {1.0, 0.4171, 0.4171, 0.8777, 2.9149, 2.9149, 1.0, 14.0, 0.0}}, - {"hf3cv", {1.0, 0.3063, 0.3063, 0.5022, 3.9856, 3.9856, 1.0, 14.0, 0.0}}, - {"pbeh3c", {1.0, 0.486, 0.486, 0.0, 4.5, 4.5, 1.0, 14.0, 0.0}}, - {"scan", {1.0, 0.538, 0.538, 0.0, 5.42, 5.42, 1.0, 14.0, 0.0}}, - {"rscan", {1.0, 0.47023427, 0.47023427, 1.08859014, 5.73408312, 5.73408312, 1.0, 14.0, 0.0}}, - {"r2scan", {1.0, 0.49484001, 0.49484001, 0.78981345, 5.73083694, 5.73083694, 1.0, 14.0, 0.0}}, - {"r2scanh", {1.0, 0.4709, 0.4709, 1.1236, 5.9157, 5.9157, 1.0, 14.0, 0.0}}, - {"r2scan0", {1.0, 0.4534, 0.4534, 1.1846, 5.8972, 5.8972, 1.0, 14.0, 0.0}}, - {"r2scan50", {1.0, 0.4311, 0.4311, 1.3294, 5.924, 5.924, 1.0, 14.0, 0.0}}, - {"wb97x_v", {1.0, 0.0, 0.0, 0.2641, 5.4959, 5.4959, 1.0, 14.0, 0.0}}, - // NOTE: the key `wb97x_v` directly corresonding to HYB_GGA_XC_WB97X_V, which can be further - // employed to construct either wB97X-V with VV10, or wB97X-D3BJ with D3BJ. Here it is the D3BJ - // parameter of wB97X-D3BJ, instead of those of wB97X-V. - {"wb97m", {1.0, 0.566, 0.566, 0.3908, 3.128, 3.128, 1.0, 14.0, 0.0}}, - {"b97m", {1.0, -0.078, -0.078, 0.1384, 5.5946, 5.5946, 1.0, 14.0, 0.0}}, - {"pbehpbe", {1.0, 0.0, 0.0, 1.1152, 6.7184, 6.7184, 1.0, 14.0, 0.0}}, - {"xlyp", {1.0, 0.0809, 0.0809, 1.5669, 5.3166, 5.3166, 1.0, 14.0, 0.0}}, - {"mpwpw", {1.0, 0.3168, 0.3168, 1.7974, 4.7732, 4.7732, 1.0, 14.0, 0.0}}, - {"hcth407", {1.0, 0.0, 0.0, 0.649, 4.8162, 4.8162, 1.0, 14.0, 0.0}}, - {"revtpss", {1.0, 0.4326, 0.4326, 1.4023, 4.4723, 4.4723, 1.0, 14.0, 0.0}}, - {"tauhcth", {1.0, 0.0, 0.0, 1.2626, 5.6162, 5.6162, 1.0, 14.0, 0.0}}, - {"b3p", {1.0, 0.4601, 0.4601, 3.3211, 4.9858, 4.9858, 1.0, 14.0, 0.0}}, - {"b1p", {1.0, 0.4724, 0.4724, 3.5681, 4.9858, 4.9858, 1.0, 14.0, 0.0}}, - {"b1lyp", {1.0, 0.1986, 0.1986, 2.1167, 5.3875, 5.3875, 1.0, 14.0, 0.0}}, - {"mpwb1k", {1.0, 0.1474, 0.1474, 0.9499, 6.6223, 6.6223, 1.0, 14.0, 0.0}}, - {"mpw1pw", {1.0, 0.3342, 0.3342, 1.8744, 4.9819, 4.9819, 1.0, 14.0, 0.0}}, - {"mpw1kcis", {1.0, 0.0576, 0.0576, 1.0893, 5.5314, 5.5314, 1.0, 14.0, 0.0}}, - {"pbeh1pbe", {1.0, 0.0, 0.0, 1.4877, 7.0385, 7.0385, 1.0, 14.0, 0.0}}, - {"pbe1kcis", {1.0, 0.0, 0.0, 0.7688, 6.2794, 6.2794, 1.0, 14.0, 0.0}}, - {"x3lyp", {1.0, 0.2022, 0.2022, 1.5744, 5.4184, 5.4184, 1.0, 14.0, 0.0}}, - {"o3lyp", {1.0, 0.0963, 0.0963, 1.8171, 5.994, 5.994, 1.0, 14.0, 0.0}}, - {"b97_1", {1.0, 0.0, 0.0, 0.4814, 6.2279, 6.2279, 1.0, 14.0, 0.0}}, - {"b97_2", {1.0, 0.0, 0.0, 0.9448, 5.994, 5.994, 1.0, 14.0, 0.0}}, - {"b98", {1.0, 0.0, 0.0, 0.7086, 6.0672, 6.0672, 1.0, 14.0, 0.0}}, - {"hiss", {1.0, 0.0, 0.0, 1.6112, 7.3539, 7.3539, 1.0, 14.0, 0.0}}, - {"hse03", {1.0, 0.0, 0.0, 1.1243, 6.8889, 6.8889, 1.0, 14.0, 0.0}}, - {"revtpssh", {1.0, 0.266, 0.266, 1.4076, 5.3761, 5.3761, 1.0, 14.0, 0.0}}, - {"revtpss0", {1.0, 0.2218, 0.2218, 1.6151, 5.7985, 5.7985, 1.0, 14.0, 0.0}}, - {"tpss1kcis", {1.0, 0.0, 0.0, 1.0542, 6.0201, 6.0201, 1.0, 14.0, 0.0}}, - {"tauhcthhyb", {1.0, 0.0, 0.0, 0.9585, 10.1389, 10.1389, 1.0, 14.0, 0.0}}, - {"m11", {1.0, 0.0, 0.0, 2.8112, 10.1389, 10.1389, 1.0, 14.0, 0.0}}, - {"sogga11x", {1.0, 0.133, 0.133, 1.1426, 5.7381, 5.7381, 1.0, 14.0, 0.0}}, - {"n12sx", {1.0, 0.3283, 0.3283, 2.49, 5.7898, 5.7898, 1.0, 14.0, 0.0}}, - {"mn12sx", {1.0, 0.0983, 0.0983, 1.1674, 8.0259, 8.0259, 1.0, 14.0, 0.0}}, - {"mn12l", {1.0, 0.0, 0.0, 2.2674, 9.1494, 9.1494, 1.0, 14.0, 0.0}}, - {"mn15", {1.0, 2.0971, 2.0971, 0.7862, 7.5923, 7.5923, 1.0, 14.0, 0.0}}, - {"lc_whpbe", {1.0, 0.2746, 0.2746, 1.1908, 5.3157, 5.3157, 1.0, 14.0, 0.0}}, - {"mpw2plyp", {0.66, 0.4105, 0.4105, 0.6223, 5.0136, 5.0136, 1.0, 14.0, 0.0}}, - {"pw91", {1.0, 0.6319, 0.6319, 1.9598, 4.5718, 4.5718, 1.0, 14.0, 0.0}}, - {"drpa75", {0.3754, 0.0, 0.0, 0.0, 4.5048, 4.5048, 1.0, 14.0, 0.0}}, - {"scsdrpa75", {0.2528, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}}, - {"optscsdrpa75", {0.2546, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}}, - {"dsdpbedrpa75", {0.3223, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}}, - {"dsdpbep86drpa75", {0.3012, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}}, - {"dsdpbep86_2011", {0.418, 0.0, 0.0, 0.0, 5.65, 5.65, 1.0, 14.0, 0.0}}, - {"dsdsvwn5", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}}, - {"dsdsp86", {0.3, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}}, - {"dsdslyp", {0.3, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}}, - {"dsdspbe", {0.4, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}}, - {"dsdbvwn5", {0.61, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}}, - {"dsdblyp_2013", {0.57, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}}, - {"dsdbpbe", {1.22, 0.0, 0.0, 0.0, 6.6, 6.6, 1.0, 14.0, 0.0}}, - {"dsdbp86", {0.76, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}}, - {"dsdbpw91", {1.14, 0.0, 0.0, 0.0, 6.5, 6.5, 1.0, 14.0, 0.0}}, - {"dsdbb95", {1.02, 0.0, 0.0, 0.0, 6.8, 6.8, 1.0, 14.0, 0.0}}, - {"dsdpbevwn5", {0.54, 0.0, 0.0, 0.0, 5.1, 5.1, 1.0, 14.0, 0.0}}, - {"dsdpbelyp", {0.43, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}}, - {"dsdpbe", {0.78, 0.0, 0.0, 0.0, 6.1, 6.1, 1.0, 14.0, 0.0}}, - {"dsdpbep86", {0.48, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}}, - {"dsdpbepw91", {0.73, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}}, - {"dsdpbeb95", {0.61, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}}, - {"dsdpbehb95", {0.58, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}}, - {"dsdpbehp86", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}}, - {"dsdmpwlyp", {0.48, 0.0, 0.0, 0.0, 5.3, 5.3, 1.0, 14.0, 0.0}}, - {"dsdmpwpw91", {0.9, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}}, - {"dsdmpwp86", {0.59, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}}, - {"dsdmpwpbe", {0.96, 0.0, 0.0, 0.0, 6.3, 6.3, 1.0, 14.0, 0.0}}, - {"dsdmpwb95", {0.82, 0.0, 0.0, 0.0, 6.6, 6.6, 1.0, 14.0, 0.0}}, - {"dsdhsepbe", {0.79, 0.0, 0.0, 0.0, 6.1, 6.1, 1.0, 14.0, 0.0}}, - {"dsdhsepw91", {0.74, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}}, - {"dsdhsep86", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}}, - {"dsdhselyp", {0.4, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}}, - {"dsdtpss", {0.72, 0.0, 0.0, 0.0, 6.5, 6.5, 1.0, 14.0, 0.0}}, - {"dsdtpssb95", {0.91, 0.0, 0.0, 0.0, 7.9, 7.9, 1.0, 14.0, 0.0}}, - {"dsdolyp", {0.93, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}}, - {"dsdxlyp", {0.51, 0.0, 0.0, 0.0, 5.3, 5.3, 1.0, 14.0, 0.0}}, - {"dsdxb95", {0.92, 0.0, 0.0, 0.0, 6.7, 6.7, 1.0, 14.0, 0.0}}, - {"dsdb98", {0.07, 0.0, 0.0, 0.0, 3.7, 3.7, 1.0, 14.0, 0.0}}, - {"dsdbmk", {0.17, 0.0, 0.0, 0.0, 3.9, 3.9, 1.0, 14.0, 0.0}}, - {"dsdthcth", {0.39, 0.0, 0.0, 0.0, 4.8, 4.8, 1.0, 14.0, 0.0}}, - {"dsdhcth407", {0.53, 0.0, 0.0, 0.0, 5.0, 5.0, 1.0, 14.0, 0.0}}, - {"dodsvwn5", {0.57, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}}, - {"dodblyp", {0.96, 0.0, 0.0, 0.0, 5.1, 5.1, 1.0, 14.0, 0.0}}, - {"dodpbe", {0.91, 0.0, 0.0, 0.0, 5.9, 5.9, 1.0, 14.0, 0.0}}, - {"dodpbep86", {0.72, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}}, - {"dodpbeb95", {0.71, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}}, - {"dodhsep86", {0.69, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}}, - {"dodpbehb95", {0.67, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}}, -}; -const std::map> bj = {std::begin(bj_data), std::end(bj_data)}; - -// DFT-D3(0) -const std::pair> zero_data[] = { - {"__default__", {1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"slaterdirac", {1.0, 0.999, 0.999, -1.957, 0.697, 0.697, 1.0, 14.0, 0.0}}, - {"bp", {1.0, 1.139, 1.139, 1.683, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"blyp", {1.0, 1.094, 1.094, 1.682, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"revpbe", {1.0, 0.923, 0.923, 1.01, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"rpbe", {1.0, 0.872, 0.872, 0.514, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b97_d", {1.0, 0.892, 0.892, 0.909, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b973c", {1.0, 1.06, 1.06, 1.5, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pbe", {1.0, 1.217, 1.217, 0.722, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pbesol", {1.0, 1.345, 1.345, 0.612, 1.0, 1.0, 1.0, 14.0, 0.0}}, - // issue#6646, d3 zero-damping support for PBEsol, - // parameters retrived from https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/zero_damping - {"rpw86pbe", {1.0, 1.224, 1.224, 0.901, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b3lyp", {1.0, 1.261, 1.261, 1.703, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"tpss", {1.0, 1.166, 1.166, 1.105, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"hf", {1.0, 1.158, 1.158, 1.746, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"tpss0", {1.0, 1.252, 1.252, 1.242, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pbe0", {1.0, 1.287, 1.287, 0.928, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"hse06", {1.0, 1.129, 1.129, 0.109, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"hse", {1.0, 1.129, 1.129, 0.109, 1.0, 1.0, 1.0, 14.0, 0.0}}, // ABACUS implements HSE06 as HSE - {"revpbe38", {1.0, 1.021, 1.021, 0.862, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pw6b95", {1.0, 1.532, 1.532, 0.862, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b2plyp", {0.64, 1.427, 1.427, 1.022, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"dsdblyp", {0.5, 1.569, 1.569, 0.705, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpwlyp", {1.0, 1.239, 1.239, 1.098, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"olyp", {1.0, 0.806, 0.806, 1.764, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"bpbe", {1.0, 1.087, 1.087, 2.033, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"opbe", {1.0, 0.837, 0.837, 2.033, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"ssb", {1.0, 1.215, 1.215, 0.663, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"revssb", {1.0, 1.221, 1.221, 0.56, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"otpss", {1.0, 1.128, 1.128, 1.494, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b3pw91", {1.0, 1.176, 1.176, 1.775, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"bhlyp", {1.0, 1.37, 1.37, 1.442, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"tpssh", {1.0, 1.223, 1.223, 1.219, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpw1b95", {1.0, 1.605, 1.605, 1.118, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pwb6k", {1.0, 1.66, 1.66, 0.55, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b1b95", {1.0, 1.613, 1.613, 1.868, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"bmk", {1.0, 1.931, 1.931, 2.168, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"camb3lyp", {1.0, 1.378, 1.378, 1.217, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"lcwpbe", {1.0, 1.355, 1.355, 1.279, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b2gpplyp", {0.56, 1.586, 1.586, 0.76, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"ptpss", {0.75, 1.541, 1.541, 0.879, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pwpb95", {0.82, 1.557, 1.557, 0.705, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pw1pw", {1.0, 1.4968, 1.4968, 1.1786, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"scan", {1.0, 1.324, 1.324, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"wb97x_d3", {1.0, 1.281, 1.281, 1.0, 1.094, 1.094, 1.0, 14.0, 0.0}}, - // NOTE: simple-dftd3 assign the D3(0) parameters of functional wB97X-D3 - // to a key `wb97x`, but the functional wB97X itself does not own these params. - // instead, there is a XC in libxc really names HYB_GGA_WB97X_D3 - {"pbehpbe", {1.0, 1.5703, 1.5703, 1.401, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"xlyp", {1.0, 0.9384, 0.9384, 0.7447, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpwpw", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"hcth407", {1.0, 4.0426, 4.0426, 2.7694, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"revtpss", {1.0, 1.3491, 1.3491, 1.3666, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"tauhcth", {1.0, 0.932, 0.932, 0.5662, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b3p", {1.0, 1.1897, 1.1897, 1.1961, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b1p", {1.0, 1.1815, 1.1815, 1.1209, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b1lyp", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpwb1k", {1.0, 1.671, 1.671, 1.061, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpw1lyp", {1.0, 2.0512, 2.0512, 1.9529, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpw1pw", {1.0, 1.2892, 1.2892, 1.4758, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpw1kcis", {1.0, 1.7231, 1.7231, 2.2917, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpwkcis1k", {1.0, 1.4853, 1.4853, 1.7553, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pbeh1pbe", {1.0, 1.3719, 1.3719, 1.043, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pbe1kcis", {1.0, 3.6355, 3.6355, 1.7934, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"x3lyp", {1.0, 1.0, 1.0, 0.299, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"o3lyp", {1.0, 1.406, 1.406, 1.8058, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b97_1", {1.0, 3.7924, 3.7924, 1.6418, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b97_2", {1.0, 1.7066, 1.7066, 1.6418, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"b98", {1.0, 2.6895, 2.6895, 1.9078, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"hiss", {1.0, 1.3338, 1.3338, 0.7615, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"hse03", {1.0, 1.3944, 1.3944, 1.0156, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"revtpssh", {1.0, 1.3224, 1.3224, 1.2504, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"revtpss0", {1.0, 1.2881, 1.2881, 1.0649, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"tpss1kcis", {1.0, 1.7729, 1.7729, 2.0902, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"tauhcthhyb", {1.0, 1.5001, 1.5001, 1.6302, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pkzb", {1.0, 0.6327, 0.6327, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"n12", {1.0, 1.3493, 1.3493, 2.3916, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mpw2plyp", {0.66, 1.5527, 1.5527, 0.7529, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m05", {1.0, 1.373, 1.373, 0.595, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m052x", {1.0, 1.417, 1.417, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m06l", {1.0, 1.581, 1.581, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m06", {1.0, 1.325, 1.325, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m062x", {1.0, 1.619, 1.619, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m08hx", {1.0, 1.6247, 1.6247, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"m11l", {1.0, 2.3933, 2.3933, 1.1129, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"mn15l", {1.0, 3.3388, 3.3388, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"pwp", {1.0, 2.104, 2.104, 0.8747, 1.0, 1.0, 1.0, 14.0, 0.0}}, -}; -const std::map> zero = {std::begin(zero_data), std::end(zero_data)}; - -// DFT-D3M(BJ): not implemented for beta -const std::pair> bjm_data[] = { - {"__default__", {1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 14.0, 0.0}}, - {"bp", {1.0, 0.82185, 0.82185, 3.140281, 2.728151, 2.728151, 1.0, 14.0, 0.0}}, - {"blyp", {1.0, 0.448486, 0.448486, 1.875007, 3.610679, 3.610679, 1.0, 14.0, 0.0}}, - {"b97_d", {1.0, 0.240184, 0.240184, 1.206988, 3.864426, 3.864426, 1.0, 14.0, 0.0}}, - {"pbe", {1.0, 0.012092, 0.012092, 0.35894, 5.938951, 5.938951, 1.0, 14.0, 0.0}}, - {"b3lyp", {1.0, 0.278672, 0.278672, 1.466677, 4.606311, 4.606311, 1.0, 14.0, 0.0}}, - {"pbe0", {1.0, 0.007912, 0.007912, 0.528823, 6.162326, 6.162326, 1.0, 14.0, 0.0}}, - {"b2plyp", {0.64, 0.486434, 0.486434, 0.67282, 3.656466, 3.656466, 1.0, 14.0, 0.0}}, - {"lcwpbe", {1.0, 0.563761, 0.563761, 0.906564, 3.59368, 3.59368, 1.0, 14.0, 0.0}}, -}; -const std::map> bjm = {std::begin(bjm_data), std::end(bjm_data)}; - -// DFT-D3M(0): not implemented for beta -const std::pair> zerom_data[] = { - {"__default__", {1.0, 0.0, 0.0, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"bp", {1.0, 1.23346, 1.23346, 1.945174, 1.0, 1.0, 1.0, 14.0, 0.0}}, - {"blyp", {1.0, 1.279637, 1.279637, 1.841686, 1.0, 1.0, 1.0, 14.0, 0.01437}}, - {"b97_d", {1.0, 1.151808, 1.151808, 1.020078, 1.0, 1.0, 1.0, 14.0, 0.035964}}, - {"pbe", {1.0, 2.340218, 2.340218, 0.0, 1.0, 1.0, 1.0, 14.0, 0.129434}}, - {"b3lyp", {1.0, 1.338153, 1.338153, 1.532981, 1.0, 1.0, 1.0, 14.0, 0.013988}}, - {"pbe0", {1.0, 2.077949, 2.077949, 8.1e-05, 1.0, 1.0, 1.0, 14.0, 0.116755}}, - {"b2plyp", {0.64, 1.313134, 1.313134, 0.717543, 1.0, 1.0, 1.0, 14.0, 0.016035}}, - {"lcwpbe", {1.0, 1.366361, 1.366361, 1.280619, 1.0, 1.0, 1.0, 14.0, 0.00316}}, -}; -const std::map> zerom = {std::begin(zerom_data), std::end(zerom_data)}; - -// DFT-D3(OptimizedPower) -const std::pair> op_data[] = { - // {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'} - {"__default__", {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 14.0, 0.0}}, - {"blyp", {1.0, 0.425, 0.425, 1.31867, 3.5, 3.5, 1.0, 14.0, 2.0}}, - {"revpbe", {1.0, 0.6, 0.6, 1.44765, 2.5, 2.5, 1.0, 14.0, 0.0}}, - {"b97_d", {1.0, 0.6, 0.6, 1.46861, 2.5, 2.5, 1.0, 14.0, 0.0}}, - {"pbe", {0.91826, 0.2, 0.2, 0.0, 4.75, 4.75, 1.0, 14.0, 6.0}}, - {"b3lyp", {1.0, 0.3, 0.3, 0.78311, 4.25, 4.25, 1.0, 14.0, 4.0}}, - {"tpss", {1.0, 0.575, 0.575, 0.51581, 3.0, 3.0, 1.0, 14.0, 8.0}}, - {"pbe0", {0.8829, 0.15, 0.15, 0.0, 4.75, 4.75, 1.0, 14.0, 6.0}}, - {"revpbe0", {1.0, 0.725, 0.725, 1.25684, 2.25, 2.25, 1.0, 14.0, 0.0}}, - {"tpssh", {1.0, 0.575, 0.575, 0.43185, 3.0, 3.0, 1.0, 14.0, 8.0}}, - {"revtpss", {1.0, 0.7, 0.7, 0.27632, 2.5, 2.5, 1.0, 14.0, 8.0}}, - {"b97_1", {0.97388, 0.15, 0.15, 0.0, 4.25, 4.25, 1.0, 14.0, 6.0}}, - {"revtpssh", {1.0, 0.575, 0.575, 0.12467, 3.0, 3.0, 1.0, 14.0, 10.0}}, - {"ms2", {1.0, 0.7, 0.7, 0.90743, 4.0, 4.0, 1.0, 14.0, 2.0}}, - {"ms2h", {1.0, 0.65, 0.65, 1.69464, 4.75, 4.75, 1.0, 14.0, 0.0}}, -}; -const std::map> op = {std::begin(op_data), std::end(op_data)}; - -std::vector _search_impl(const std::string& xc, - const std::map>& dict) -{ - if (dict.find(xc) != dict.end()) - { - return dict.at(xc); - } - else - { - return std::vector(); - } -} -// 's6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet' -/** - * @brief Get the dftd3 params object. - * dftd3 method fall back: xc-bjm -> xc-bj -> pbe-bj - * xc-zerom -> xc-zero -> pbe-zero - * - * @param xc the functional name - * @param d3method the d3 method, can be "bj", "zero-damping", "bj-modified", "zero-damping-modified", "op" - * @param param the dftd3 parameters, ALL_KEYS = {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'} - */ -void _search(const std::string& xc, - const std::string& method, - std::vector& param) -{ - const std::string xc_lowercase = FmtCore::lower(xc); - const std::vector allowed_ = { "bj", "zero", "bjm", "zerom", "op" }; - const int i = std::find(allowed_.begin(), allowed_.end(), method) - allowed_.begin(); - std::map> const * pdict = nullptr; - switch (i) - { - case 0: - pdict = &bj; - break; - case 1: - pdict = &zero; - break; - case 2: - pdict = &bjm; - break; - case 3: - pdict = &zerom; - break; - case 4: - pdict = &op; - break; - default: - pdict = nullptr; - break; - } - if (pdict == nullptr) - { - ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search", - "Unknown DFT-D3 method: " + method); - } - param = _search_impl(xc_lowercase, *pdict); - if (param.empty()) - { - ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search", - "XC (`" + xc + "`)'s DFT-D3(" + method + ") parameters not found"); - // is it meaningful to return a so-called default value? - std::cout << " ***WARNING*** " - << "XC (`" << xc << "`)'s DFT-D3(" << method << ") parameters not found, " - << "using default values. Please use at your own risk!" << std::endl; - param = _search_impl("__default__", *pdict); - } -} - -/** - * @brief Get DFT-D3 parameters. If if there are parameters defined, - * then it will overwrite the search result. If all parameters are - * defined already by user, then search will not performed. - * - * @param xc XC functional name - * @param d3method can be "d3_0" or "d3_bj" - * @param s6_in user defined s6, default is "default" - * @param s8_in user defined s8, default is "default" - * @param a1_in user defined a1, default is "default" - * @param a2_in user defined a2, default is "default" - * @param s6 [out] s6 parameter - * @param s8 [out] s8 parameter - * @param a1 [out] a1 parameter - * @param a2 [out] a2 parameter - */ -void vdw::Vdwd3Parameters::_vdwd3_autoset_xcparam(const std::string& xc_in, - const std::string& d3method, - const std::string& s6_in, - const std::string& s8_in, - const std::string& a1_in, - const std::string& a2_in, - double& s6, - double& s8, - double& a1, - double& a2, - std::ofstream* plog) -{ - const std::map param_map = { - {"d3_bj", "bj"}, {"d3_0", "zero"}, {"d3_bjm", "bjm"}, {"d3_0m", "zerom"}, - {"op", "op"}}; - - const std::vector flag = {s6_in, s8_in, a1_in, a2_in}; - const bool autoset = std::any_of(flag.begin(), flag.end(), [](const std::string& s) { return s == "default"; }); - if (!autoset) // all parameters are defined - { - s6 = std::stod(s6_in); - s8 = std::stod(s8_in); - a1 = std::stod(a1_in); - a2 = std::stod(a2_in); - } - else - { - std::vector param; - const std::string xc = _vdwd3_xcname(xc_in); - _search(xc, param_map.at(d3method), param); - s6 = (s6_in == "default") ? param[0] : std::stod(s6_in); - s8 = (s8_in == "default") ? param[3] : std::stod(s8_in); - a1 = (a1_in == "default") ? param[2] : std::stod(a1_in); - a2 = (a2_in == "default") ? param[5] : std::stod(a2_in); - if (plog != nullptr) // logging the autoset - { - param = {s6, s8, a1, a2}; - FmtTable vdwd3tab(/*titles=*/{"Parameters", "Original", "Autoset"}, - /*nrows=*/4, - /*formats=*/{"%10s", "%10s", "%10.4f"}, - /*indent=*/0); - const std::vector items = {"s6", "s8", "a1", "a2"}; - vdwd3tab << items << flag << param; - (*plog) << "\nDFT-D3 Dispersion correction parameters autoset\n" << vdwd3tab.str() - << "XC functional: " << xc_in << std::endl; - } - - } -} - - -/* -''' -dftd3 parameters from -https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml - -this script is to convert the toml file to c++ map -''' - -import toml - -def load(fn): - with open(fn, 'r') as f: - data = toml.load(f) - return data - -def xc_indexing(data): - out = {'bj': {}, 'zero': {}, 'bjm': {}, 'zerom': {}, 'op': {}} - for xc, param in data['parameter'].items(): - for vdw_method, value in param['d3'].items(): - out[vdw_method][xc] = {k: v for k, v in value.items() if k != 'doi'} - return out - -def complete(vdw_method, value): - ''' - for each functional, the zero damping version must be provided - for each vdw method, all parameters including - s6, rs6/a1, s8, rs8/a2, s9, alp, bet must be provided, otherwise - use the default value - ''' - DEFAULT = { - 'bj': {'s6': 1.0, 's9': 1.0, 'alp': 14.0}, - 'zero': {'s6': 1.0, 's9': 1.0, 'rs8': 1.0, 'alp': 14.0}, - 'bjm': {'s6': 1.0, 's9': 1.0, 'alp': 14.0}, - 'zerom': {'s6': 1.0, 's9': 1.0, 'rs8': 1.0, 'alp': 14.0}, - 'op': {'s9': 1.0, 'alp': 14.0} - } - ALL_KEYS = {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'} - EQUIVALENT = {'rs6': 'a1', 'a1': 'rs6', 'rs8': 'a2', 'a2': 'rs8'} - out = value.copy() - for k in ALL_KEYS: - equilk = EQUIVALENT.get(k, k) - val = [out.get(k), out.get(equilk), - DEFAULT[vdw_method].get(k), DEFAULT[vdw_method].get(equilk)] - val = [v for v in val if v is not None] - val = [0.0] if not val else val - out[k] = val[0] - out[equilk] = out[k] - # equivalent? - # according to - # abacus-develop/source/source_hamilt/module_vdw/vdwd3_parameters.cpp - # https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html - - return out - -def make_stdmap(data): - for vdw_method, param in data.items(): - print(f'std::map> {vdw_method} = {{') - for xc, value in param.items(): - print(f' {{\"{xc}\", {{', end='') - print(', '.join([f'{v}' for v in value.values()]), end='') - print('}},') - print('};') - -if __name__ == '__main__': - fn = 'dftd3.toml' - data = load(fn) - data = xc_indexing(data) - for vdw_method, param in data.items(): - for xc, value in param.items(): - raw = complete(vdw_method, value) - data[vdw_method][xc] = {k: raw[k] - for k in ['s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet']} - make_stdmap(data) -*/ - diff --git a/source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp b/source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp deleted file mode 100644 index 134127493fe..00000000000 --- a/source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp +++ /dev/null @@ -1,606 +0,0 @@ -/** - * Intro - * ----- - * This file stores the mapping from LibXC xcname to the "conventional" - * - * XCNotSupportedError - * ------------------- - * GGA_X_REVSSB_D - * GGA_X_SSB_D - * - * in J. Chem. Phys. 131, 094103 2009, a simplified version of PBC (the - * correlation part of PBE XC) is used as the correlation part, but libXC - * does not directly support one named as - * GGA_C_SPBEC. - * - * Certainly, those XC with dispersion correction in form of non-local - * correlation are not supported. Such as: - * - * vdw-DF family nonlocal dispersion correction included are not supported: - * GGA_X_OPTB86B_VDW - * GGA_X_OPTB88_VDW - * GGA_X_OPTPBE_VDW - * GGA_X_PBEK1_VDW - * - * VV09, VV10 and rVV10 nonlocal correlation included are not supported: - * GGA_XC_VV10 - * HYB_GGA_XC_LC_VV10 - * HYB_MGGA_XC_WB97M_V - * HYB_GGA_XC_WB97X_V - * MGGA_X_VCML - * MGGA_C_REVSCAN_VV10 - * MGGA_C_SCAN_VV10 - * MGGA_C_SCANL_VV10 - * MGGA_XC_B97M_V - * MGGA_XC_VCML_RVV10 - * - * There is also one quite special, the wB97X-D3BJ functional uses the - * wB97X-V functionals excluding the VV10 part, then use its own DFT-D3(BJ) - * parameters. This seems not recorded in simple-dftd3, so it is not supported - * temporarily: - * HYB_GGA_XC_WB97X_D3BJ - * HYB_GGA_XC_WB97X_V - */ -#include -#include -#include -#include "source_base/formatter.h" -#include -#include -#include "source_base/tool_quit.h" -#include "source_hamilt/module_vdw/vdwd3_parameters.h" - -const std::map xcname_libxc_xc_ = { - {"XC_LDA_XC_TETER93", "teter93"}, - {"XC_LDA_XC_ZLP", "zlp"}, - {"XC_MGGA_XC_OTPSS_D", "otpss_d"}, // DFT-D2 - {"XC_GGA_XC_OPBE_D", "opbe_d"}, // DFT-D2 - {"XC_GGA_XC_OPWLYP_D", "opwlyp_d"}, // DFT-D2 - {"XC_GGA_XC_OBLYP_D", "oblyp_d"}, // DFT-D2 - {"XC_GGA_XC_HCTH_407P", "hcth_407p"}, - {"XC_GGA_XC_HCTH_P76", "hcth_p76"}, - {"XC_GGA_XC_HCTH_P14", "hcth_p14"}, - {"XC_GGA_XC_B97_GGA1", "b97_gga1"}, - {"XC_GGA_XC_KT2", "kt2"}, - {"XC_GGA_XC_TH1", "th1"}, - {"XC_GGA_XC_TH2", "th2"}, - {"XC_GGA_XC_TH3", "th3"}, - {"XC_GGA_XC_TH4", "th4"}, - {"XC_GGA_XC_HCTH_93", "hcth_93"}, - {"XC_GGA_XC_HCTH_120", "hcth_120"}, - {"XC_GGA_XC_HCTH_147", "hcth_147"}, - {"XC_GGA_XC_HCTH_407", "hcth_407"}, - {"XC_GGA_XC_EDF1", "edf1"}, - {"XC_GGA_XC_XLYP", "xlyp"}, - {"XC_GGA_XC_KT1", "kt1"}, - {"XC_GGA_XC_B97_D", "b97_d"}, // DFT-D2? - {"XC_GGA_XC_PBE1W", "pbe1w"}, - {"XC_GGA_XC_MPWLYP1W", "mpwlyp1w"}, - {"XC_GGA_XC_PBELYP1W", "pbelyp1w"}, - {"XC_HYB_LDA_XC_LDA0", "lda0"}, - {"XC_HYB_LDA_XC_CAM_LDA0", "cam_lda0"}, - {"XC_GGA_XC_NCAP", "ncap"}, - {"XC_GGA_XC_MOHLYP", "mohlyp"}, - {"XC_GGA_XC_MOHLYP2", "mohlyp2"}, - {"XC_GGA_XC_TH_FL", "th_fl"}, - {"XC_GGA_XC_TH_FC", "th_fc"}, - {"XC_GGA_XC_TH_FCFO", "th_fcfo"}, - {"XC_GGA_XC_TH_FCO", "th_fco"}, - {"XC_MGGA_XC_CC06", "cc06"}, - {"XC_MGGA_XC_TPSSLYP1W", "tpsslyp1w"}, - {"XC_MGGA_XC_B97M_V", "b97m_v"}, - {"XC_GGA_XC_VV10", "vv10"}, - {"XC_LDA_XC_KSDT", "ksdt"}, - {"XC_HYB_GGA_XC_B97_1P", "b97_1p"}, - {"XC_HYB_GGA_XC_PBE_MOL0", "pbe_mol0"}, - {"XC_HYB_GGA_XC_PBE_SOL0", "pbe_sol0"}, - {"XC_HYB_GGA_XC_PBEB0", "pbeb0"}, - {"XC_HYB_GGA_XC_PBE_MOLB0", "pbe_molb0"}, - {"XC_GGA_XC_BEEFVDW", "beefvdw"}, - {"XC_MGGA_XC_HLE17", "hle17"}, - {"XC_HYB_GGA_XC_PBE50", "pbe50"}, - {"XC_HYB_GGA_XC_HFLYP", "hflyp"}, - {"XC_HYB_GGA_XC_B3P86_NWCHEM", "b3p86_nwchem"}, - {"XC_LDA_XC_CORRKSDT", "corrksdt"}, - {"XC_HYB_GGA_XC_RELPBE0", "relpbe0"}, - {"XC_GGA_XC_B97_3C", "b97_3c"}, - {"XC_HYB_MGGA_XC_BR3P86", "br3p86"}, - {"XC_HYB_GGA_XC_CASE21", "case21"}, - {"XC_HYB_GGA_XC_PBE_2X", "pbe_2x"}, - {"XC_HYB_GGA_XC_PBE38", "pbe38"}, - {"XC_HYB_GGA_XC_B3LYP3", "b3lyp3"}, - {"XC_HYB_GGA_XC_CAM_O3LYP", "cam_o3lyp"}, - {"XC_HYB_MGGA_XC_TPSS0", "tpss0"}, - {"XC_HYB_MGGA_XC_B94_HYB", "b94_hyb"}, - {"XC_HYB_GGA_XC_WB97X_D3", "wb97x_d3"}, // DFT-D3(0) - {"XC_HYB_GGA_XC_LC_BLYP", "lc_blyp"}, - {"XC_HYB_GGA_XC_B3PW91", "b3pw91"}, - {"XC_HYB_GGA_XC_B3LYP", "b3lyp"}, - {"XC_HYB_GGA_XC_B3P86", "b3p86"}, - {"XC_HYB_GGA_XC_O3LYP", "o3lyp"}, - {"XC_HYB_GGA_XC_MPW1K", "mpw1k"}, - {"XC_HYB_GGA_XC_PBEH", "pbeh"}, - {"XC_HYB_GGA_XC_B97", "b97"}, - {"XC_HYB_GGA_XC_B97_1", "b97_1"}, - {"XC_HYB_GGA_XC_APF", "apf"}, - {"XC_HYB_GGA_XC_B97_2", "b97_2"}, - {"XC_HYB_GGA_XC_X3LYP", "x3lyp"}, - {"XC_HYB_GGA_XC_B1WC", "b1wc"}, - {"XC_HYB_GGA_XC_B97_K", "b97_k"}, - {"XC_HYB_GGA_XC_B97_3", "b97_3"}, - {"XC_HYB_GGA_XC_MPW3PW", "mpw3pw"}, - {"XC_HYB_GGA_XC_B1LYP", "b1lyp"}, - {"XC_HYB_GGA_XC_B1PW91", "b1pw91"}, - {"XC_HYB_GGA_XC_MPW1PW", "mpw1pw"}, - {"XC_HYB_GGA_XC_MPW3LYP", "mpw3lyp"}, - {"XC_HYB_GGA_XC_SB98_1A", "sb98_1a"}, - {"XC_HYB_GGA_XC_SB98_1B", "sb98_1b"}, - {"XC_HYB_GGA_XC_SB98_1C", "sb98_1c"}, - {"XC_HYB_GGA_XC_SB98_2A", "sb98_2a"}, - {"XC_HYB_GGA_XC_SB98_2B", "sb98_2b"}, - {"XC_HYB_GGA_XC_SB98_2C", "sb98_2c"}, - {"XC_HYB_GGA_XC_HSE03", "hse03"}, - {"XC_HYB_GGA_XC_HSE06", "hse06"}, - {"XC_HYB_GGA_XC_HJS_PBE", "hjs_pbe"}, - {"XC_HYB_GGA_XC_HJS_PBE_SOL", "hjs_pbe_sol"}, - {"XC_HYB_GGA_XC_HJS_B88", "hjs_b88"}, - {"XC_HYB_GGA_XC_HJS_B97X", "hjs_b97x"}, - {"XC_HYB_GGA_XC_CAM_B3LYP", "cam_b3lyp"}, - {"XC_HYB_GGA_XC_TUNED_CAM_B3LYP", "tuned_cam_b3lyp"}, - {"XC_HYB_GGA_XC_BHANDH", "bhandh"}, - {"XC_HYB_GGA_XC_BHANDHLYP", "bhandhlyp"}, - {"XC_HYB_GGA_XC_MB3LYP_RC04", "mb3lyp_rc04"}, - {"XC_HYB_MGGA_XC_B88B95", "b88b95"}, - {"XC_HYB_MGGA_XC_B86B95", "b86b95"}, - {"XC_HYB_MGGA_XC_PW86B95", "pw86b95"}, - {"XC_HYB_MGGA_XC_BB1K", "bb1k"}, - {"XC_HYB_MGGA_XC_MPW1B95", "mpw1b95"}, - {"XC_HYB_MGGA_XC_MPWB1K", "mpwb1k"}, - {"XC_HYB_MGGA_XC_X1B95", "x1b95"}, - {"XC_HYB_MGGA_XC_XB1K", "xb1k"}, - {"XC_HYB_MGGA_XC_PW6B95", "pw6b95"}, - {"XC_HYB_MGGA_XC_PWB6K", "pwb6k"}, - {"XC_HYB_GGA_XC_MPWLYP1M", "mpwlyp1m"}, - {"XC_HYB_GGA_XC_REVB3LYP", "revb3lyp"}, - {"XC_HYB_GGA_XC_CAMY_BLYP", "camy_blyp"}, - {"XC_HYB_GGA_XC_PBE0_13", "pbe0_13"}, - {"XC_HYB_MGGA_XC_TPSSH", "tpssh"}, - {"XC_HYB_MGGA_XC_REVTPSSH", "revtpssh"}, - {"XC_HYB_GGA_XC_B3LYPS", "b3lyps"}, - {"XC_HYB_GGA_XC_QTP17", "qtp17"}, - {"XC_HYB_GGA_XC_B3LYP_MCM1", "b3lyp_mcm1"}, - {"XC_HYB_GGA_XC_B3LYP_MCM2", "b3lyp_mcm2"}, - {"XC_HYB_GGA_XC_WB97", "wb97"}, - {"XC_HYB_GGA_XC_WB97X", "wb97x"}, - {"XC_HYB_GGA_XC_LRC_WPBEH", "lrc_wpbeh"}, - {"XC_HYB_GGA_XC_WB97X_V", "wb97x_v"}, - {"XC_HYB_GGA_XC_LCY_PBE", "lcy_pbe"}, - {"XC_HYB_GGA_XC_LCY_BLYP", "lcy_blyp"}, - {"XC_HYB_GGA_XC_LC_VV10", "lc_vv10"}, - {"XC_HYB_GGA_XC_CAMY_B3LYP", "camy_b3lyp"}, - {"XC_HYB_GGA_XC_WB97X_D", "wb97x_d"}, // DFT-D2 - {"XC_HYB_GGA_XC_HPBEINT", "hpbeint"}, - {"XC_HYB_GGA_XC_LRC_WPBE", "lrc_wpbe"}, - {"XC_HYB_GGA_XC_B3LYP5", "b3lyp5"}, - {"XC_HYB_GGA_XC_EDF2", "edf2"}, - {"XC_HYB_GGA_XC_CAP0", "cap0"}, - {"XC_HYB_GGA_XC_LC_WPBE", "lc_wpbe"}, - {"XC_HYB_GGA_XC_HSE12", "hse12"}, - {"XC_HYB_GGA_XC_HSE12S", "hse12s"}, - {"XC_HYB_GGA_XC_HSE_SOL", "hse_sol"}, - {"XC_HYB_GGA_XC_CAM_QTP_01", "cam_qtp_01"}, - {"XC_HYB_GGA_XC_MPW1LYP", "mpw1lyp"}, - {"XC_HYB_GGA_XC_MPW1PBE", "mpw1pbe"}, - {"XC_HYB_GGA_XC_KMLYP", "kmlyp"}, - {"XC_HYB_GGA_XC_LC_WPBE_WHS", "lc_wpbe_whs"}, - {"XC_HYB_GGA_XC_LC_WPBEH_WHS", "lc_wpbeh_whs"}, - {"XC_HYB_GGA_XC_LC_WPBE08_WHS", "lc_wpbe08_whs"}, - {"XC_HYB_GGA_XC_LC_WPBESOL_WHS", "lc_wpbesol_whs"}, - {"XC_HYB_GGA_XC_CAM_QTP_00", "cam_qtp_00"}, - {"XC_HYB_GGA_XC_CAM_QTP_02", "cam_qtp_02"}, - {"XC_HYB_GGA_XC_LC_QTP", "lc_qtp"}, - {"XC_HYB_GGA_XC_BLYP35", "blyp35"}, - {"XC_HYB_MGGA_XC_WB97M_V", "wb97m_v"}, - {"XC_LDA_XC_1D_EHWLRG_1", "1d_ehwlrg_1"}, - {"XC_LDA_XC_1D_EHWLRG_2", "1d_ehwlrg_2"}, - {"XC_LDA_XC_1D_EHWLRG_3", "1d_ehwlrg_3"}, - {"XC_GGA_XC_HLE16", "hle16"}, - {"XC_LDA_XC_LP_A", "lp_a"}, - {"XC_LDA_XC_LP_B", "lp_b"}, - {"XC_HYB_MGGA_XC_B0KCIS", "b0kcis"}, - {"XC_MGGA_XC_LP90", "lp90"}, - {"XC_HYB_MGGA_XC_MPW1KCIS", "mpw1kcis"}, - {"XC_HYB_MGGA_XC_MPWKCIS1K", "mpwkcis1k"}, - {"XC_HYB_MGGA_XC_PBE1KCIS", "pbe1kcis"}, - {"XC_HYB_MGGA_XC_TPSS1KCIS", "tpss1kcis"}, - {"XC_HYB_GGA_XC_B5050LYP", "b5050lyp"}, - {"XC_LDA_XC_GDSMFB", "gdsmfb"}, - {"XC_GGA_XC_KT3", "kt3"}, - {"XC_HYB_LDA_XC_BN05", "bn05"}, - {"XC_HYB_GGA_XC_LB07", "lb07"}, - {"XC_HYB_MGGA_XC_B98", "b98"}, - {"XC_LDA_XC_TIH", "tih"}, - {"XC_HYB_GGA_XC_APBE0", "apbe0"}, - {"XC_HYB_GGA_XC_HAPBE", "hapbe"}, - {"XC_HYB_GGA_XC_RCAM_B3LYP", "rcam_b3lyp"}, - {"XC_HYB_GGA_XC_WC04", "wc04"}, - {"XC_HYB_GGA_XC_WP04", "wp04"}, - {"XC_HYB_GGA_XC_CAMH_B3LYP", "camh_b3lyp"}, - {"XC_HYB_GGA_XC_WHPBE0", "whpbe0"}, - {"XC_HYB_GGA_XC_LC_BLYP_EA", "lc_blyp_ea"}, - {"XC_HYB_GGA_XC_LC_BOP", "lc_bop"}, - {"XC_HYB_GGA_XC_LC_PBEOP", "lc_pbe"}, - {"XC_HYB_GGA_XC_LC_BLYPR", "lc_blypr"}, - {"XC_HYB_GGA_XC_MCAM_B3LYP", "mcam_b3lyp"}, - {"XC_MGGA_XC_VCML_RVV10", "vcml_rvv10"}, - {"XC_HYB_MGGA_XC_GAS22", "gas22"}, - {"XC_HYB_MGGA_XC_R2SCANH", "r2scanh"}, - {"XC_HYB_MGGA_XC_R2SCAN0", "r2scan0"}, - {"XC_HYB_MGGA_XC_R2SCAN50", "r2scan50"}, - {"XC_HYB_GGA_XC_CAM_PBEH", "cam_pbeh"}, - {"XC_HYB_GGA_XC_CAMY_PBEH", "camy_pbeh"}, - {"XC_HYB_MGGA_XC_EDMGGAH", "edmggah"}, - {"XC_HYB_MGGA_XC_LC_TMLYP", "lc_tmlyp"}, -}; -const std::map xcname_libxc_xplusc_ = { - {"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"}, - {"XC_GGA_X_HCTH_A+XC_GGA_C_HCTH_A", "hcth_a"}, - {"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"}, - {"XC_GGA_X_Q2D+XC_GGA_C_Q2D", "q2d"}, - {"XC_GGA_X_PBE_MOL+XC_GGA_C_PBE_MOL", "pbe_mol"}, - {"XC_GGA_X_PBEINT+XC_GGA_C_PBEINT", "pbeint"}, - {"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12_sx"}, - {"XC_GGA_X_N12+XC_GGA_C_N12", "n12"}, - {"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"}, - {"XC_GGA_X_B88+XC_MGGA_C_B88", "b88"}, - {"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"}, - {"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbe_sol"}, - {"XC_GGA_X_AM05+XC_GGA_C_AM05", "am05"}, - {"XC_GGA_X_XPBE+XC_GGA_C_XPBE", "xpbe"}, - {"XC_GGA_X_RGE2+XC_GGA_C_RGE2", "rge2"}, - {"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"}, - {"XC_GGA_X_APBE+XC_GGA_C_APBE", "apbe"}, - {"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"}, - {"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06_l"}, - {"XC_HYB_MGGA_X_TAU_HCTH+XC_GGA_C_TAU_HCTH", "tau_hcth"}, - {"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"}, - {"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"}, - {"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11_l"}, - {"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12_l"}, - {"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12_sx"}, - {"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15_l"}, - {"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"}, - {"XC_GGA_X_PBEFE+XC_GGA_C_PBEFE", "pbefe"}, - {"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"}, - {"XC_HYB_MGGA_X_BMK+XC_GGA_C_BMK", "bmk"}, - {"XC_MGGA_X_REVM06_L+XC_MGGA_C_REVM06_L", "revm06_l"}, - {"XC_HYB_MGGA_X_M08_HX+XC_MGGA_C_M08_HX", "m08_hx"}, - {"XC_HYB_MGGA_X_M08_SO+XC_MGGA_C_M08_SO", "m08_so"}, - {"XC_HYB_MGGA_X_M11+XC_MGGA_C_M11", "m11"}, - {"XC_GGA_X_CHACHIYO+XC_GGA_C_CHACHIYO", "chachiyo"}, - {"XC_HYB_MGGA_X_REVM11+XC_MGGA_C_REVM11", "revm11"}, - {"XC_HYB_MGGA_X_REVM06+XC_MGGA_C_REVM06", "revm06"}, - {"XC_HYB_MGGA_X_M06_SX+XC_MGGA_C_M06_SX", "m06_sx"}, - {"XC_GGA_X_PBE_GAUSSIAN+XC_GGA_C_PBE_GAUSSIAN", "pbe_gaussian"}, - {"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11_x"}, - {"XC_HYB_MGGA_X_M05+XC_MGGA_C_M05", "m05"}, - {"XC_HYB_MGGA_X_M05_2X+XC_MGGA_C_M05_2X", "m05_2x"}, - {"XC_HYB_MGGA_X_M06_HF+XC_MGGA_C_M06_HF", "m06_hf"}, - {"XC_HYB_MGGA_X_M06+XC_MGGA_C_M06", "m06"}, - {"XC_HYB_MGGA_X_M06_2X+XC_MGGA_C_M06_2X", "m06_2x"}, - {"XC_MGGA_X_RSCAN+XC_MGGA_C_RSCAN", "rscan"}, - {"XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN", "r2scan"}, - {"XC_GGA_X_SG4+XC_GGA_C_SG4", "sg4"}, - {"XC_MGGA_X_TM+XC_MGGA_C_TM", "tm"}, - {"XC_MGGA_X_REVSCAN+XC_MGGA_C_REVSCAN", "revscan"}, - {"XC_MGGA_X_REGTPSS+XC_GGA_C_REGTPSS", "regtpss"}, - {"XC_MGGA_X_R2SCAN01+XC_MGGA_C_R2SCAN01", "r2scan01"}, - {"XC_MGGA_X_RPPSCAN+XC_MGGA_C_RPPSCAN", "rppscan"}, - {"XC_MGGA_X_REVTM+XC_MGGA_C_REVTM", "revtm"}, - {"XC_MGGA_X_SCANL+XC_MGGA_C_SCANL", "scanl"}, - {"XC_MGGA_X_MGGAC+XC_GGA_C_MGGAC", "mggac"}, - {"XC_MGGA_X_R2SCANL+XC_MGGA_C_R2SCANL", "r2scanl"}, - {"XC_GGA_X_B88+XC_GGA_C_LYP", "blyp"}, - {"XC_GGA_X_B88+XC_GGA_C_P86", "bp86"}, - {"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"}, - {"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"}, - {"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbesol"}, - {"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"}, - {"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"}, - {"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"}, - {"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"}, - {"XC_GGA_X_SOGGA+XC_GGA_C_PBE", "sogga"}, - {"XC_MGGA_X_BLOC+XC_MGGA_C_TPSSLOC", "bloc"}, - {"XC_GGA_X_OPTX+XC_GGA_C_LYP", "olyp"}, - {"XC_GGA_X_RPBE+XC_GGA_C_PBE", "rpbe"}, - {"XC_GGA_X_B88+XC_GGA_C_PBE", "bpbe"}, - {"XC_GGA_X_MPW91+XC_GGA_C_PW91", "mpw91"}, - {"XC_MGGA_X_MS0+XC_GGA_C_REGTPSS", "ms0"}, - {"XC_MGGA_X_MS1+XC_GGA_C_REGTPSS", "ms1"}, - {"XC_MGGA_X_MS2+XC_GGA_C_REGTPSS", "ms2"}, - {"XC_HYB_MGGA_X_MS2H+XC_GGA_C_REGTPSS", "ms2h"}, - {"XC_MGGA_X_MVS+XC_GGA_C_REGTPSS", "mvs"}, - {"XC_HYB_MGGA_X_MVSH+XC_GGA_C_REGTPSS", "mvsh"}, - {"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"}, - {"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11-x"}, - {"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"}, - {"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"}, - {"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06-l"}, - {"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11-l"}, - {"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12-l"}, - {"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15-l"}, - {"XC_GGA_X_N12+XC_GGA_C_N12", "n12"}, - {"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12-sx"}, - {"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12-sx"}, - {"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"}, - {"XC_MGGA_X_MBEEF+XC_GGA_C_PBE_SOL", "mbeef"}, - {"XC_HYB_MGGA_X_SCAN0+XC_MGGA_C_SCAN", "scan0"}, - {"XC_GGA_X_PBE+XC_GGA_C_OP_PBE", "pbeop"}, - {"XC_GGA_X_B88+XC_GGA_C_OP_B88", "bop"} -}; - -void _xcname_libxc_xplusc(const std::string& xcpattern, std::string& xname) -{ - std::vector xc_words = FmtCore::split(xcpattern, "+"); - std::for_each(xc_words.begin(), xc_words.end(), [](std::string& s) { - s = (FmtCore::startswith(s, "XC_")? s: "XC_" + s); }); // add XC_ if not present - assert(xc_words.size() == 2); - - std::vector words = FmtCore::split(xc_words[0], "_"); - const std::string key = (words[2] == "X")? - xc_words[0] + "+" + xc_words[1]: xc_words[1] + "+" + xc_words[0]; - - if (xcname_libxc_xplusc_.find(key) != xcname_libxc_xplusc_.end()) { - xname = xcname_libxc_xplusc_.at(key); - } else { - ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::xcname_libxc_xplusc", - "XC's LibXC-notation on `" + xcpattern + "` not recognized"); - } -} - -void _xcname_libxc_xc(const std::string& xcpattern, std::string& xname) -{ - // add XC_ if not present - const std::string key = FmtCore::startswith(xcpattern, "XC_")? xcpattern: "XC_" + xcpattern; - - if (xcname_libxc_xc_.find(key) != xcname_libxc_xc_.end()) { - xname = xcname_libxc_xc_.at(key); - } else { - ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::xcname_libxc_xc", - "XC's LibXC-notation on `" + xcpattern + "` not recognized"); - } -} - -void _xcname_libxc(const std::string& xcpattern, std::string& xname) -{ - if (xcpattern.find("+") != std::string::npos) { - _xcname_libxc_xplusc(xcpattern, xname); - } else { - _xcname_libxc_xc(xcpattern, xname); - } -} - -std::string vdw::Vdwd3Parameters::_vdwd3_xcname(const std::string& xcpattern) -{ - std::string xcname = xcpattern; - const std::regex pattern("(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)"); - // as long as there is piece in xcpattern that can match, we can search for the corresponding name - if (std::regex_search(xcpattern, pattern)) { - _xcname_libxc(xcpattern, xcname); - } - return xcname; -} - -/** -import os -import re -def read_xc_func_h(fn): - with open(fn) as f: - lines = f.readlines() - out = {} - for line in lines: - words = line.strip().split() - xc, xcid = words[1], int(words[2]) - xc_annos = ' '.join(words[4:-1]) - out[xc] = {'id': xcid, 'annos': xc_annos} - return out - -def sort_xc(xc_data): - '''Sort the xc functionals into x, c, xc, k functionals. - - Parameters - ---------- - xc_data : dict - from function read_xc_func_h - - Returns - ------- - dict, dict, dict, dict - The dictionaries of x, c, xc, k functionals, whose keys are the - like LDA, GGA, MGGA, HYB, HYB_LDA, HYB_GGA, HYB_MGGA, values are - the dictionaries of the functionals, whose keys are the conventional - xc name, values include approx, annos, id, full. - ''' - x, c, xc, k = {}, {}, {}, {} - dictmap = {'X': x, 'C': c, 'XC': xc, 'K': k} - xcpat = r'XC_(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)' - for xc_name, data in xc_data.items(): - m = re.match(xcpat, xc_name) - if m is None: - print('Warning: cannot match', xc_name) - continue - approx, type_, name = m.groups() - dictmap[type_][name] = {'approx': approx, 'annos': data['annos'], - 'id': data['id'], 'full': xc_name} - return x, c, xc, k - -def pair_xc(x, c): - ''' - Pair the x and c functionals. - - Parameters - ---------- - x : dict - The dictionary of x functionals, whose keys are the conventional - xc name, values include approx, annos, id, full. - - c : dict - the same as x - - Returns - ------- - dict, dict - The dictionary of paired and unpaired x and c functionals, whose keys are the - conventional xc name, values are the dictionary of x and c functionals. - ''' - paired, unpaired = {}, {} - for xc_name, data in x.items(): - if xc_name in c: - paired[xc_name] = {'x': data, 'c': c[xc_name]} - else: - unpaired[xc_name] = data - return paired, unpaired - -def xc_to_stdmap(xc, conventional_lower=True): - '''print the xc in the way of c++ std::map. - - Parameters - ---------- - xc : dict - The dictionary of xc functionals, whose keys are the conventional - xc name, values include approx, annos, id, full. - conventional_lower : bool - Whether to convert the conventional name to lower case. - - Returns - ------- - str - The string of c++ code, std::map mapping - the full name of xc to its conventional name. - ''' - out = 'const std::map xcname_libxc_xc_ = {\n' - for name, data in xc.items(): - name = name.lower() if conventional_lower else name - out += ' {"%s", "%s"},\n' % (data['full'], name) - out += '};\n' - return out - -def paired_xc_to_stdmap(pairs, conventional_lower=True): - '''print the xc in the way of c++ std::map. - - Parameters - ---------- - pairs : dict - The dictionary of xc functionals, whose keys are the conventional - xc name, values include approx, annos, id, full. - conventional_lower : bool - Whether to convert the conventional name to lower case. - - Returns - ------- - str - The string of c++ code, std::map mapping - the full name of xc to its conventional name. - ''' - out = 'const std::map xcname_libxc_xplusc_ = {\n' - for name, data in pairs.items(): - name = name.lower() if conventional_lower else name - plus = f'{data["x"]["full"]}+{data["c"]["full"]}' - out += ' {"%s", "%s"},\n' % (plus, name) - # sulp = f'{data["c"]["full"]}+{data["x"]["full"]}' - # out += ' {"%s", "%s"},\n' % (sulp, name) - out += '};\n' - return out - -def special_x_and_c(x, c): - '''Special pairings of x and c functionals. The following data sheet is - from Pyscf: - https://github.com/pyscf/pyscf/blob/master/pyscf/dft/xcfun.py - Thanks for pointing out the bug by @QuantumMiska and the help from wsr (@hebrewsnabla) - - - Parameters - ---------- - x : dict - The dictionary of x functionals, whose keys are the conventional - xc name, values include approx, annos, id, full. - - c : dict - the same as x - - Returns - ------- - dict - The dictionary of special pairings of x and c functionals. - ''' - DATA = { - 'BLYP' : 'B88,LYP', - 'BP86' : 'B88,P86', - 'PW91' : 'PW91,PW91', - 'PBE' : 'PBE,PBE', - 'REVPBE' : 'REVPBE,PBE', - 'PBESOL' : 'PBE_SOL,PBE_SOL', - 'PKZB' : 'PKZB,PKZB', - 'TPSS' : 'TPSS,TPSS', - 'REVTPSS' : 'REVTPSS,REVTPSS', - 'SCAN' : 'SCAN,SCAN', - 'SOGGA' : 'SOGGA,PBE', - 'BLOC' : 'BLOC,TPSSLOC', - 'OLYP' : 'OPTX,LYP', - 'RPBE' : 'RPBE,PBE', - 'BPBE' : 'B88,PBE', - 'MPW91' : 'MPW91,PW91', - 'HFLYP' : 'HF,LYP', - 'HFPW92' : 'HF,PWMOD', - 'SPW92' : 'SLATER,PWMOD', - 'SVWN' : 'SLATER,VWN', - 'MS0' : 'MS0,REGTPSS', - 'MS1' : 'MS1,REGTPSS', - 'MS2' : 'MS2,REGTPSS', - 'MS2H' : 'MS2H,REGTPSS', - 'MVS' : 'MVS,REGTPSS', - 'MVSH' : 'MVSH,REGTPSS', - 'SOGGA11' : 'SOGGA11,SOGGA11', - 'SOGGA11-X': 'SOGGA11_X,SOGGA11_X', - 'KT1' : 'KT1X,VWN', - 'DLDF' : 'DLDF,DLDF', - 'GAM' : 'GAM,GAM', - 'M06-L' : 'M06_L,M06_L', - 'M11-L' : 'M11_L,M11_L', - 'MN12-L' : 'MN12_L,MN12_L', - 'MN15-L' : 'MN15_L,MN15_L', - 'N12' : 'N12,N12', - 'N12-SX' : 'N12_SX,N12_SX', - 'MN12-SX' : 'MN12_SX,MN12_SX', - 'MN15' : 'MN15,MN15', - 'MBEEF' : 'MBEEF,PBE_SOL', - 'SCAN0' : 'SCAN0,SCAN', - 'PBEOP' : 'PBE,OP_PBE', - 'BOP' : 'B88,OP_B88', - } - paired = {} - for name, data in DATA.items(): - xname, cname = data.split(',') - if xname in x and cname in c: - paired[name] = {'x': x[xname], 'c': c[cname]} - else: - print(f'Warning: {name} not found in x or c: {xname}, {cname}') - return paired - -def print_xc(xc): - print(f'{"Name":20s} {"Full":30s} {"Appr":10s} {"Annos"}') - for name, data in xc.items(): - print(f'{name:20s} {data["full"]:30s} {data["approx"]:10s} {data["annos"]}') - -if __name__ == '__main__': - libxc = '/root/soft/libxc/libxc-6.2.2' - f = 'src/xc_funcs.h' - xc_data = read_xc_func_h(os.path.join(libxc, f)) - x, c, xc, k = sort_xc(xc_data) - pairs, others = pair_xc(x, c) - special = special_x_and_c(x, c) - # print(xc_to_stdmap(xc)) - # print(paired_xc_to_stdmap(pairs)) - # print_xc(others) - print(paired_xc_to_stdmap(special)) - */ diff --git a/source/source_hamilt/module_vdw/vdwd3_data.cpp b/source/source_hamilt/module_vdw/vdwd3_data.cpp new file mode 100644 index 00000000000..28a64706d18 --- /dev/null +++ b/source/source_hamilt/module_vdw/vdwd3_data.cpp @@ -0,0 +1,92 @@ +#include "vdwd3_data.h" + +#include +#include + +namespace vdw +{ +namespace d3 +{ +namespace data +{ +namespace +{ + +#include "data/d3_reference.inc" + +inline std::size_t pair_index(int high, int low) +{ + return static_cast(high * (high - 1) / 2 + low - 1); +} + +inline void check_atomic_number(int atomic_number) +{ + assert(atomic_number > 0 && atomic_number <= max_element); +} + +} // namespace + +int reference_count(int atomic_number) +{ + check_atomic_number(atomic_number); + return static_cast(kReferenceCount[atomic_number]); +} + +double reference_cn(int atomic_number, int reference) +{ + check_atomic_number(atomic_number); + assert(reference >= 0 && reference < reference_count(atomic_number)); + return kReferenceCn[atomic_number * max_reference + reference]; +} + +double reference_c6(int atomic_number_i, int reference_i, int atomic_number_j, int reference_j) +{ + check_atomic_number(atomic_number_i); + check_atomic_number(atomic_number_j); + assert(reference_i >= 0 && reference_i < reference_count(atomic_number_i)); + assert(reference_j >= 0 && reference_j < reference_count(atomic_number_j)); + + int high = atomic_number_i; + int low = atomic_number_j; + int high_reference = reference_i; + int low_reference = reference_j; + if (high < low) + { + const int atomic_number = high; + high = low; + low = atomic_number; + const int reference = high_reference; + high_reference = low_reference; + low_reference = reference; + } + + const std::size_t pair = pair_index(high, low); + const std::size_t offset = kReferenceC6Offset[pair] + + high_reference * reference_count(low) + low_reference; + return kReferenceC6[offset]; +} + +double covalent_radius(int atomic_number) +{ + check_atomic_number(atomic_number); + return kCovalentRadius[atomic_number]; +} + +double r4r2(int atomic_number) +{ + check_atomic_number(atomic_number); + return kR4R2[atomic_number]; +} + +double vdw_radius(int atomic_number_i, int atomic_number_j) +{ + check_atomic_number(atomic_number_i); + check_atomic_number(atomic_number_j); + const int high = atomic_number_i > atomic_number_j ? atomic_number_i : atomic_number_j; + const int low = atomic_number_i > atomic_number_j ? atomic_number_j : atomic_number_i; + return kVdwRadius[pair_index(high, low)]; +} + +} // namespace data +} // namespace d3 +} // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdwd3_data.h b/source/source_hamilt/module_vdw/vdwd3_data.h new file mode 100644 index 00000000000..ba6de0a8d7c --- /dev/null +++ b/source/source_hamilt/module_vdw/vdwd3_data.h @@ -0,0 +1,25 @@ +#ifndef ABACUS_D3_DATA_H +#define ABACUS_D3_DATA_H + +namespace vdw +{ +namespace d3 +{ +namespace data +{ + +constexpr int max_element = 103; +constexpr int max_reference = 7; + +int reference_count(int atomic_number); +double reference_cn(int atomic_number, int reference); +double reference_c6(int atomic_number_i, int reference_i, int atomic_number_j, int reference_j); +double covalent_radius(int atomic_number); +double r4r2(int atomic_number); +double vdw_radius(int atomic_number_i, int atomic_number_j); + +} // namespace data +} // namespace d3 +} // namespace vdw + +#endif // ABACUS_D3_DATA_H diff --git a/source/source_hamilt/module_vdw/vdwd3_evaluator.cpp b/source/source_hamilt/module_vdw/vdwd3_evaluator.cpp new file mode 100644 index 00000000000..8d09782684a --- /dev/null +++ b/source/source_hamilt/module_vdw/vdwd3_evaluator.cpp @@ -0,0 +1,726 @@ +#include "vdwd3_evaluator.h" + +#include "vdwd3_data.h" + +#include +#include +#include +#include +#include +#include +#include +#include + +namespace vdw +{ +namespace d3 +{ +namespace +{ + +constexpr double kCoordinationSteepness = 16.0; +constexpr double kReferenceWeight = 4.0; +constexpr double kAtmRadiusScale = 4.0 / 3.0; + +double dot(const Vec3& lhs, const Vec3& rhs) +{ + return lhs.x * rhs.x + lhs.y * rhs.y + lhs.z * rhs.z; +} + +Vec3 cross(const Vec3& lhs, const Vec3& rhs) +{ + return Vec3(lhs.y * rhs.z - rhs.y * lhs.z, + lhs.z * rhs.x - rhs.z * lhs.x, + lhs.x * rhs.y - rhs.x * lhs.y); +} + +double norm(const Vec3& value) +{ + return std::sqrt(dot(value, value)); +} + +void add_outer(Matrix3& matrix, const Vec3& lhs, const Vec3& rhs, double scale = 1.0) +{ + const double left[3] = {lhs.x, lhs.y, lhs.z}; + const double right[3] = {rhs.x, rhs.y, rhs.z}; + for (int row = 0; row < 3; ++row) + { + for (int column = 0; column < 3; ++column) + { + matrix.value[row][column] += scale * left[row] * right[column]; + } + } +} + +bool validate(const Structure& structure, const Cutoffs& cutoffs, std::string& error) +{ + if (structure.atomic_numbers.size() != structure.positions.size()) + { + error = "atomic-number and position arrays have different sizes"; + return false; + } + for (int atomic_number : structure.atomic_numbers) + { + if (atomic_number <= 0 || atomic_number > data::max_element) + { + error = "DFT-D3 supports atomic numbers 1 through 103"; + return false; + } + } + if (!std::isfinite(cutoffs.disp2) || !std::isfinite(cutoffs.disp3) + || !std::isfinite(cutoffs.cn) || !(cutoffs.disp2 > 0.0) + || !(cutoffs.disp3 > 0.0) || !(cutoffs.cn > 0.0)) + { + error = "DFT-D3 real-space cutoffs must be positive"; + return false; + } + if (!std::isfinite(cutoffs.width2) || cutoffs.width2 < 0.0 + || cutoffs.width2 > cutoffs.disp2) + { + error = "two-body smooth width must satisfy 0 <= width <= cutoff"; + return false; + } + if (!std::isfinite(cutoffs.width3) || cutoffs.width3 < 0.0 + || cutoffs.width3 > cutoffs.disp3) + { + error = "three-body smooth width must satisfy 0 <= width <= cutoff"; + return false; + } + return true; +} + +std::vector lattice_points(const Structure& structure, double cutoff) +{ + if (!structure.periodic[0] && !structure.periodic[1] && !structure.periodic[2]) + { + return std::vector(1, Vec3()); + } + + std::array normal = {{cross(structure.lattice[1], structure.lattice[2]), + cross(structure.lattice[2], structure.lattice[0]), + cross(structure.lattice[0], structure.lattice[1])}}; + std::array repeat; + for (int direction = 0; direction < 3; ++direction) + { + normal[direction] = normal[direction] / norm(normal[direction]); + repeat[direction] = static_cast( + std::ceil(std::abs(cutoff / dot(normal[direction], structure.lattice[direction])))); + } + + std::vector translations; + translations.reserve(static_cast((2 * repeat[0] + 1) + * (2 * repeat[1] + 1) + * (2 * repeat[2] + 1))); + for (int ix = -repeat[0]; ix <= repeat[0]; ++ix) + { + for (int iy = -repeat[1]; iy <= repeat[1]; ++iy) + { + for (int iz = -repeat[2]; iz <= repeat[2]; ++iz) + { + translations.push_back(structure.lattice[0] * ix + + structure.lattice[1] * iy + + structure.lattice[2] * iz); + } + } + } + return translations; +} + +void smooth_cutoff(double distance, double cutoff, double width, double& value, double& derivative) +{ + // Match s-dftd3 exactly: width == cutoff selects the legacy sharp path. + if (width <= 0.0 || width >= cutoff) + { + value = 1.0; + derivative = 0.0; + return; + } + const double inner = cutoff - width; + if (distance <= inner) + { + value = 1.0; + derivative = 0.0; + } + else if (distance >= cutoff) + { + value = 0.0; + derivative = 0.0; + } + else + { + const double x = (cutoff - distance) / width; + value = x * x * x * (10.0 + x * (-15.0 + 6.0 * x)); + derivative = -30.0 * x * x * (1.0 - x) * (1.0 - x) / width; + } +} + +double coordination_count(int atomic_number_i, int atomic_number_j, double distance) +{ + const double radius = data::covalent_radius(atomic_number_i) + + data::covalent_radius(atomic_number_j); + return 1.0 / (1.0 + std::exp(-kCoordinationSteepness * (radius / distance - 1.0))); +} + +double coordination_derivative(int atomic_number_i, int atomic_number_j, double distance) +{ + const double radius = data::covalent_radius(atomic_number_i) + + data::covalent_radius(atomic_number_j); + const double exponential = std::exp(-kCoordinationSteepness * (radius / distance - 1.0)); + const double denominator = exponential + 1.0; + return -kCoordinationSteepness * radius * exponential + / (distance * distance * denominator * denominator); +} + +std::vector coordination_numbers(const Structure& structure, + const std::vector& translations, + double cutoff) +{ + const std::size_t atoms = structure.positions.size(); + const double cutoff2 = cutoff * cutoff; + std::vector coordination(atoms, 0.0); + for (std::size_t i = 0; i < atoms; ++i) + { + for (std::size_t j = 0; j <= i; ++j) + { + for (const Vec3& translation : translations) + { + const Vec3 vector = structure.positions[i] - (structure.positions[j] + translation); + const double distance2 = dot(vector, vector); + if (distance2 > cutoff2 || distance2 < 1.0e-12) + { + continue; + } + const double count = coordination_count(structure.atomic_numbers[i], + structure.atomic_numbers[j], + std::sqrt(distance2)); + coordination[i] += count; + if (i != j) + { + coordination[j] += count; + } + } + } + } + return coordination; +} + +void reference_weights(const Structure& structure, + const std::vector& coordination, + bool derivatives, + std::vector& weights, + std::vector& weight_derivatives) +{ + const std::size_t atoms = structure.positions.size(); + weights.assign(atoms * data::max_reference, 0.0); + if (derivatives) + { + weight_derivatives.assign(atoms * data::max_reference, 0.0); + } + + for (std::size_t atom = 0; atom < atoms; ++atom) + { + const int atomic_number = structure.atomic_numbers[atom]; + const int references = data::reference_count(atomic_number); + double normalization = 0.0; + double normalization_derivative = 0.0; + double raw[data::max_reference] = {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}; + double maximum_cn = data::reference_cn(atomic_number, 0); + for (int reference = 0; reference < references; ++reference) + { + const double reference_cn = data::reference_cn(atomic_number, reference); + const double delta = reference_cn - coordination[atom]; + raw[reference] = std::exp(-kReferenceWeight * delta * delta); + normalization += raw[reference]; + normalization_derivative += 2.0 * kReferenceWeight * delta * raw[reference]; + maximum_cn = std::max(maximum_cn, reference_cn); + } + normalization = 1.0 / normalization; + + for (int reference = 0; reference < references; ++reference) + { + const std::size_t index = atom * data::max_reference + reference; + const double reference_cn = data::reference_cn(atomic_number, reference); + double weight = raw[reference] * normalization; + if (!std::isfinite(weight)) + { + weight = reference_cn == maximum_cn ? 1.0 : 0.0; + } + weights[index] = weight; + + if (derivatives) + { + const double raw_derivative = 2.0 * kReferenceWeight + * (reference_cn - coordination[atom]) * raw[reference]; + double derivative = raw_derivative * normalization + - raw[reference] * normalization_derivative + * normalization * normalization; + if (!std::isfinite(derivative)) + { + derivative = 0.0; + } + weight_derivatives[index] = derivative; + } + } + } +} + +void atomic_c6(const Structure& structure, + const std::vector& weights, + const std::vector& weight_derivatives, + bool derivatives, + std::vector& c6, + std::vector& dc6dcn) +{ + const std::size_t atoms = structure.positions.size(); + c6.assign(atoms * atoms, 0.0); + if (derivatives) + { + dc6dcn.assign(atoms * atoms, 0.0); + } + + for (std::size_t i = 0; i < atoms; ++i) + { + const int references_i = data::reference_count(structure.atomic_numbers[i]); + for (std::size_t j = 0; j <= i; ++j) + { + const int references_j = data::reference_count(structure.atomic_numbers[j]); + double coefficient = 0.0; + double derivative_i = 0.0; + double derivative_j = 0.0; + for (int reference_i = 0; reference_i < references_i; ++reference_i) + { + for (int reference_j = 0; reference_j < references_j; ++reference_j) + { + const double reference_c6 = data::reference_c6(structure.atomic_numbers[i], + reference_i, + structure.atomic_numbers[j], + reference_j); + const double weight_i = weights[i * data::max_reference + reference_i]; + const double weight_j = weights[j * data::max_reference + reference_j]; + coefficient += weight_i * weight_j * reference_c6; + if (derivatives) + { + derivative_i += weight_derivatives[i * data::max_reference + reference_i] + * weight_j * reference_c6; + derivative_j += weight_i + * weight_derivatives[j * data::max_reference + reference_j] + * reference_c6; + } + } + } + c6[i * atoms + j] = coefficient; + c6[j * atoms + i] = coefficient; + if (derivatives) + { + dc6dcn[i * atoms + j] = derivative_i; + dc6dcn[j * atoms + i] = derivative_j; + } + } + } +} + +void pairwise_dispersion(const Structure& structure, + const Parameters& parameters, + const Cutoffs& cutoffs, + const std::vector& translations, + const std::vector& c6, + const std::vector& dc6dcn, + bool derivatives, + std::vector& atomic_energy, + std::vector& dEdcn, + Result& result) +{ + const std::size_t atoms = structure.positions.size(); + const double cutoff2 = cutoffs.disp2 * cutoffs.disp2; + const double epsilon = std::numeric_limits::epsilon(); + + for (std::size_t i = 0; i < atoms; ++i) + { + const int atomic_number_i = structure.atomic_numbers[i]; + for (std::size_t j = 0; j <= i; ++j) + { + const int atomic_number_j = structure.atomic_numbers[j]; + const double rrij = 3.0 * data::r4r2(atomic_number_i) * data::r4r2(atomic_number_j); + const double coefficient = c6[j * atoms + i]; + + double r0 = 0.0; + double r0_sixth = 0.0; + double r0_eighth = 0.0; + if (parameters.damping == Damping::Rational) + { + r0 = parameters.a1 * std::sqrt(rrij) + parameters.a2; + const double r0_squared = r0 * r0; + r0_sixth = r0_squared * r0_squared * r0_squared; + r0_eighth = r0_sixth * r0_squared; + } + else + { + r0 = data::vdw_radius(atomic_number_i, atomic_number_j); + } + + for (const Vec3& translation : translations) + { + const Vec3 vector = structure.positions[i] - (structure.positions[j] + translation); + const double distance2 = dot(vector, vector); + if (distance2 > cutoff2 || distance2 < epsilon) + { + continue; + } + const double distance = std::sqrt(distance2); + double switching = 1.0; + double switching_derivative = 0.0; + smooth_cutoff(distance, + cutoffs.disp2, + cutoffs.width2, + switching, + switching_derivative); + + double bare_energy = 0.0; + double bare_radial = 0.0; + if (parameters.damping == Damping::Rational) + { + const double fourth = distance2 * distance2; + const double inverse_sixth = 1.0 / (fourth * distance2 + r0_sixth); + const double inverse_eighth = 1.0 / (fourth * fourth + r0_eighth); + const double derivative_sixth = -6.0 * fourth * inverse_sixth * inverse_sixth; + const double derivative_eighth = -8.0 * fourth * distance2 + * inverse_eighth * inverse_eighth; + bare_energy = parameters.s6 * inverse_sixth + + parameters.s8 * rrij * inverse_eighth; + bare_radial = parameters.s6 * derivative_sixth + + parameters.s8 * rrij * derivative_eighth; + } + else + { + const double sixth = distance2 * distance2 * distance2; + const double eighth = sixth * distance2; + const double exponent6 = parameters.alp; + const double exponent8 = parameters.alp + 2.0; + const double t6 = std::pow(parameters.rs6 * r0 / distance, exponent6); + const double t8 = std::pow(parameters.rs8 * r0 / distance, exponent8); + const double f6 = 1.0 / (1.0 + 6.0 * t6); + const double f8 = 1.0 / (1.0 + 6.0 * t8); + const double derivative6 = -6.0 * f6 / distance2 + + 6.0 * exponent6 * t6 * f6 * f6 / distance2; + const double derivative8 = -8.0 * f8 / distance2 + + 6.0 * exponent8 * t8 * f8 * f8 / distance2; + bare_energy = parameters.s6 * f6 / sixth + + parameters.s8 * rrij * f8 / eighth; + bare_radial = parameters.s6 * derivative6 / sixth + + parameters.s8 * rrij * derivative8 / eighth; + } + + const double dispersion = switching * bare_energy; + const double energy = -coefficient * dispersion * 0.5; + atomic_energy[i] += energy; + if (i != j) + { + atomic_energy[j] += energy; + } + + if (derivatives) + { + const double radial = switching * bare_radial + + switching_derivative * bare_energy / distance; + const Vec3 gradient = vector * (-coefficient * radial); + dEdcn[i] -= dc6dcn[i * atoms + j] * dispersion; + add_outer(result.virial, gradient, vector, 0.5); + if (i != j) + { + dEdcn[j] -= dc6dcn[j * atoms + i] * dispersion; + result.gradient[i] += gradient; + result.gradient[j] -= gradient; + add_outer(result.virial, gradient, vector, 0.5); + } + } + } + } + } +} + +double triple_scale(std::size_t i, std::size_t j, std::size_t k) +{ + if (i == j) + { + return i == k ? 1.0 / 6.0 : 0.5; + } + return i != k && j != k ? 1.0 : 0.5; +} + +void atm_dispersion(const Structure& structure, + const Parameters& parameters, + const Cutoffs& cutoffs, + const std::vector& translations, + const std::vector& c6, + const std::vector& dc6dcn, + bool derivatives, + std::vector& atomic_energy, + std::vector& dEdcn, + Result& result) +{ + if (std::abs(parameters.s9) < std::numeric_limits::epsilon()) + { + return; + } + + const std::size_t atoms = structure.positions.size(); + const double cutoff2 = cutoffs.disp3 * cutoffs.disp3; + const double epsilon = std::numeric_limits::epsilon(); + const double alpha = parameters.alp + 2.0; + const double alpha_third = alpha / 3.0; + + for (std::size_t i = 0; i < atoms; ++i) + { + const int atomic_number_i = structure.atomic_numbers[i]; + for (std::size_t j = 0; j <= i; ++j) + { + const int atomic_number_j = structure.atomic_numbers[j]; + const double c6ij = c6[j * atoms + i]; + const double r0ij = kAtmRadiusScale * data::vdw_radius(atomic_number_j, atomic_number_i); + for (const Vec3& translation_j : translations) + { + const Vec3 vij = structure.positions[j] + translation_j - structure.positions[i]; + const double r2ij = dot(vij, vij); + if (r2ij > cutoff2 || r2ij < epsilon) + { + continue; + } + const double rij = std::sqrt(r2ij); + double swij = 1.0; + double dswij = 0.0; + smooth_cutoff(rij, cutoffs.disp3, cutoffs.width3, swij, dswij); + + for (std::size_t k = 0; k <= j; ++k) + { + const int atomic_number_k = structure.atomic_numbers[k]; + const double c6ik = c6[k * atoms + i]; + const double c6jk = c6[k * atoms + j]; + const double c9 = -parameters.s9 * std::sqrt(std::abs(c6ij * c6ik * c6jk)); + const double r0ik = kAtmRadiusScale + * data::vdw_radius(atomic_number_k, atomic_number_i); + const double r0jk = kAtmRadiusScale + * data::vdw_radius(atomic_number_k, atomic_number_j); + const double r0 = r0ij * r0ik * r0jk; + const double scale = triple_scale(i, j, k); + + for (const Vec3& translation_k : translations) + { + const Vec3 vik = structure.positions[k] + translation_k - structure.positions[i]; + const double r2ik = dot(vik, vik); + if (r2ik > cutoff2 || r2ik < epsilon) + { + continue; + } + const double rik = std::sqrt(r2ik); + double swik = 1.0; + double dswik = 0.0; + smooth_cutoff(rik, cutoffs.disp3, cutoffs.width3, swik, dswik); + + const Vec3 vjk = vik - vij; + const double r2jk = dot(vjk, vjk); + if (r2jk > cutoff2 || r2jk < epsilon) + { + continue; + } + const double rjk = std::sqrt(r2jk); + double swjk = 1.0; + double dswjk = 0.0; + smooth_cutoff(rjk, cutoffs.disp3, cutoffs.width3, swjk, dswjk); + + const double switching = swij * swik * swjk; + const double r2 = r2ij * r2ik * r2jk; + const double r1 = std::sqrt(r2); + const double r3 = r2 * r1; + const double r5 = r3 * r2; + const double damping_power = std::pow(r0 / r1, alpha_third); + const double damping = 1.0 / (1.0 + 6.0 * damping_power); + const double angular = 0.375 * (r2ij + r2jk - r2ik) + * (r2ij - r2jk + r2ik) + * (-r2ij + r2jk + r2ik) / r5 + + 1.0 / r3; + const double rr = angular * damping; + const double base_energy = rr * c9; + const double energy = base_energy * scale * switching; + atomic_energy[i] -= energy / 3.0; + atomic_energy[j] -= energy / 3.0; + atomic_energy[k] -= energy / 3.0; + + if (!derivatives) + { + continue; + } + + const double damping_derivative = -2.0 * alpha * damping_power + * damping * damping; + double angular_derivative = -0.375 + * (r2ij * r2ij * r2ij + + r2ij * r2ij * (r2jk + r2ik) + + r2ij * (3.0 * r2jk * r2jk + 2.0 * r2jk * r2ik + + 3.0 * r2ik * r2ik) + - 5.0 * (r2jk - r2ik) * (r2jk - r2ik) * (r2jk + r2ik)) + / r5; + const Vec3 gradient_ij + = vij * (switching * c9 + * (-angular_derivative * damping + + angular * damping_derivative) / r2ij) + - vij * (base_energy * dswij / rij * swik * swjk); + + angular_derivative = -0.375 + * (r2ik * r2ik * r2ik + + r2ik * r2ik * (r2jk + r2ij) + + r2ik * (3.0 * r2jk * r2jk + 2.0 * r2jk * r2ij + + 3.0 * r2ij * r2ij) + - 5.0 * (r2jk - r2ij) * (r2jk - r2ij) * (r2jk + r2ij)) + / r5; + const Vec3 gradient_ik + = vik * (switching * c9 + * (-angular_derivative * damping + + angular * damping_derivative) / r2ik) + - vik * (base_energy * dswik / rik * swij * swjk); + + angular_derivative = -0.375 + * (r2jk * r2jk * r2jk + + r2jk * r2jk * (r2ik + r2ij) + + r2jk * (3.0 * r2ik * r2ik + 2.0 * r2ik * r2ij + + 3.0 * r2ij * r2ij) + - 5.0 * (r2ik - r2ij) * (r2ik - r2ij) * (r2ik + r2ij)) + / r5; + const Vec3 gradient_jk + = vjk * (switching * c9 + * (-angular_derivative * damping + + angular * damping_derivative) / r2jk) + - vjk * (base_energy * dswjk / rjk * swij * swik); + + result.gradient[i] -= (gradient_ij + gradient_ik) * scale; + result.gradient[j] += (gradient_ij - gradient_jk) * scale; + result.gradient[k] += (gradient_ik + gradient_jk) * scale; + add_outer(result.virial, gradient_ij, vij, scale); + add_outer(result.virial, gradient_ik, vik, scale); + add_outer(result.virial, gradient_jk, vjk, scale); + + dEdcn[i] -= energy * 0.5 + * (dc6dcn[i * atoms + j] / c6ij + + dc6dcn[i * atoms + k] / c6ik); + dEdcn[j] -= energy * 0.5 + * (dc6dcn[j * atoms + i] / c6ij + + dc6dcn[j * atoms + k] / c6jk); + dEdcn[k] -= energy * 0.5 + * (dc6dcn[k * atoms + i] / c6ik + + dc6dcn[k * atoms + j] / c6jk); + } + } + } + } + } +} + +void add_coordination_derivatives(const Structure& structure, + const std::vector& translations, + double cutoff, + const std::vector& dEdcn, + Result& result) +{ + const std::size_t atoms = structure.positions.size(); + const double cutoff2 = cutoff * cutoff; + for (std::size_t i = 0; i < atoms; ++i) + { + for (std::size_t j = 0; j <= i; ++j) + { + for (const Vec3& translation : translations) + { + const Vec3 vector = structure.positions[i] - (structure.positions[j] + translation); + const double distance2 = dot(vector, vector); + if (distance2 > cutoff2 || distance2 < 1.0e-12) + { + continue; + } + const double distance = std::sqrt(distance2); + const Vec3 count_derivative + = vector * (coordination_derivative(structure.atomic_numbers[i], + structure.atomic_numbers[j], + distance) + / distance); + const double pair_derivative = dEdcn[i] + dEdcn[j]; + result.gradient[i] += count_derivative * pair_derivative; + result.gradient[j] -= count_derivative * pair_derivative; + const double strain_derivative = dEdcn[i] + (i == j ? 0.0 : dEdcn[j]); + add_outer(result.virial, count_derivative, vector, strain_derivative); + } + } + } +} + +} // namespace + +bool evaluate(const Structure& structure, + const Parameters& parameters, + const Cutoffs& cutoffs, + bool derivatives, + Result& result, + std::string& error) +{ + error.clear(); + result = Result(); + if (!validate(structure, cutoffs, error)) + { + return false; + } + + const std::size_t atoms = structure.positions.size(); + if (derivatives) + { + result.gradient.assign(atoms, Vec3()); + } + if (atoms == 0) + { + return true; + } + + const std::vector cn_translations = lattice_points(structure, cutoffs.cn); + const std::vector coordination + = coordination_numbers(structure, cn_translations, cutoffs.cn); + + std::vector weights; + std::vector weight_derivatives; + reference_weights(structure, coordination, derivatives, weights, weight_derivatives); + + std::vector c6; + std::vector dc6dcn; + atomic_c6(structure, weights, weight_derivatives, derivatives, c6, dc6dcn); + + std::vector atomic_energy(atoms, 0.0); + std::vector dEdcn(derivatives ? atoms : 0, 0.0); + const std::vector pair_translations = lattice_points(structure, cutoffs.disp2); + pairwise_dispersion(structure, + parameters, + cutoffs, + pair_translations, + c6, + dc6dcn, + derivatives, + atomic_energy, + dEdcn, + result); + + const std::vector atm_translations = lattice_points(structure, cutoffs.disp3); + atm_dispersion(structure, + parameters, + cutoffs, + atm_translations, + c6, + dc6dcn, + derivatives, + atomic_energy, + dEdcn, + result); + + if (derivatives) + { + add_coordination_derivatives(structure, cn_translations, cutoffs.cn, dEdcn, result); + } + result.energy = std::accumulate(atomic_energy.begin(), atomic_energy.end(), 0.0); + return true; +} + +} // namespace d3 +} // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdwd3_evaluator.h b/source/source_hamilt/module_vdw/vdwd3_evaluator.h new file mode 100644 index 00000000000..bf91ca83d24 --- /dev/null +++ b/source/source_hamilt/module_vdw/vdwd3_evaluator.h @@ -0,0 +1,23 @@ +#ifndef ABACUS_D3_EVALUATOR_H +#define ABACUS_D3_EVALUATOR_H + +#include "vdwd3_types.h" + +#include + +namespace vdw +{ +namespace d3 +{ + +bool evaluate(const Structure& structure, + const Parameters& parameters, + const Cutoffs& cutoffs, + bool derivatives, + Result& result, + std::string& error); + +} // namespace d3 +} // namespace vdw + +#endif // ABACUS_D3_EVALUATOR_H diff --git a/source/source_hamilt/module_vdw/vdwd3_parameters.cpp b/source/source_hamilt/module_vdw/vdwd3_parameters.cpp index 8bb02c367af..8cec917e53e 100644 --- a/source/source_hamilt/module_vdw/vdwd3_parameters.cpp +++ b/source/source_hamilt/module_vdw/vdwd3_parameters.cpp @@ -1,75 +1,194 @@ -//========================================================== -// AUTHOR : Yuyang Ji -// DATE : 2019-04-22 -// UPDATE : 2021-4-19 -//========================================================== - #include "vdwd3_parameters.h" -#include "source_base/constants.h" + +#include +#include +#include #include +#include + namespace vdw { +namespace d3 +{ +namespace +{ + +struct DampingParameterRecord +{ + const char* method_id; + Damping damping; + double s6; + double s8; + double s9; + double rs6; + double rs8; + double a1; + double a2; + double alp; +}; -void Vdwd3Parameters::initial_parameters(const std::string& xc, - const Input_para& input, - std::ofstream* plog) +struct MethodAlias { - // initialize the dftd3 parameters - mxc_.resize(max_elem_, 1); - r0ab_.resize(max_elem_, std::vector(max_elem_, 0.0)); - - c6ab_.resize(3, - std::vector>>>( - 5, - std::vector>>( - 5, - std::vector>(max_elem_, std::vector(max_elem_, 0.0))))); - - _vdwd3_autoset_xcparam(xc, input.vdw_method, - input.vdw_s6, input.vdw_s8, input.vdw_a1, input.vdw_a2, - s6_, s18_, rs6_, rs18_, /* rs6: a1, rs18: a2 */ - plog); - abc_ = input.vdw_abc; - version_ = input.vdw_method; - model_ = input.vdw_cutoff_type; - if (input.vdw_cutoff_type == "radius") + const char* alias; + const char* method_id; +}; + +#include "data/d3_damping_parameters.inc" +#include "data/d3_method_aliases.inc" + +std::string lower_ascii(std::string value) +{ + std::transform(value.begin(), value.end(), value.begin(), [](unsigned char character) { + return static_cast(std::tolower(character)); + }); + return value; +} + +std::string normalized(std::string value) +{ + value = lower_ascii(value); + std::string result; + result.reserve(value.size()); + for (unsigned char character : value) { - if (input.vdw_radius_unit == "Bohr") - { - rthr2_ = std::pow(std::stod(input.vdw_cutoff_radius), 2); - } - else - { - rthr2_ = std::pow((std::stod(input.vdw_cutoff_radius) / ModuleBase::BOHR_TO_A), 2); - } - if (input.vdw_cn_thr_unit == "Bohr") + if (std::isalnum(character) || character == '/') { - cn_thr2_ = std::pow(input.vdw_cn_thr, 2); + result.push_back(static_cast(character)); } - else + } + return result; +} + +std::string libxc_component(const std::string& component, const std::string& marker) +{ + const std::string lower = lower_ascii(component); + const std::size_t position = lower.find(marker); + if (position == std::string::npos) + { + return normalized(component); + } + return normalized(component.substr(position + marker.size())); +} + +std::string canonicalize_libxc_pair(const std::string& input) +{ + const std::size_t plus = input.find('+'); + std::string first = input.substr(0, plus); + std::string second = input.substr(plus + 1); + const std::string first_lower = lower_ascii(first); + if (first_lower.find("_c_") != std::string::npos) + { + std::swap(first, second); + } + + const std::string exchange = libxc_component(first, "_x_"); + const std::string correlation = libxc_component(second, "_c_"); + if (exchange == correlation) + { + return exchange; + } + + // Keys use the same separator-free spelling returned by + // libxc_component(). Only mixed exchange/correlation names need an + // explicit mapping; identical component names are handled above. + static const std::map special = { + {"b88+lyp", "blyp"}, {"b88+p86", "bp86"}, + {"b88+pbe", "bpbe"}, {"pber+pbe", "revpbe"}, + {"rpbe+pbe", "rpbe"}, {"optx+lyp", "olyp"}, + {"mpw91+pw91", "mpwpw"}, {"ms2+regtpss", "ms2"}, + {"ms2h+regtpss", "ms2h"}, {"pbe+oppbe", "pbeop"}, + {"b88+opb88", "bop"}, + }; + const auto found = special.find(exchange + "+" + correlation); + return found == special.end() ? std::string() : found->second; +} + +} // namespace + +std::string canonicalize_method_name(const std::string& input) +{ + std::string canonical; + if (input.find('+') != std::string::npos) + { + const std::string pair = canonicalize_libxc_pair(input); + if (!pair.empty()) { - cn_thr2_ = std::pow((input.vdw_cn_thr / ModuleBase::BOHR_TO_A), 2); + canonical = pair; } } - else if (input.vdw_cutoff_type == "period") + + if (canonical.empty()) { - period_ = input.vdw_cutoff_period; + const std::string lower = lower_ascii(input); + const std::size_t xc = lower.find("_xc_"); + canonical = xc == std::string::npos ? normalized(input) + : normalized(input.substr(xc + 4)); } - init_C6(); - init_r2r4(); - init_rcov(); - init_r0ab(); + + // ABACUS calls its HSE06 implementation "HSE" in user input and + // pseudopotential metadata. Keep that established spelling at the adapter + // boundary while using s-dftd3's canonical method identifier internally. + if (canonical == "hse") + { + canonical = "hse06"; + } + return canonical; } -int Vdwd3Parameters::limit(int &i) +bool lookup_parameters(const std::string& method, + Damping damping, + Parameters& parameters, + std::string& canonical_method) { - int icn = 1; - while (i >= 100) + canonical_method = canonicalize_method_name(method); + + // Preserve the two historical LibXC spellings whose D3 parameter set is + // represented by the `wb97x` method identifier in s-dftd3. Keep the + // canonical functional name unchanged for logging, and only remap the + // lookup key for the damping variant where the legacy ABACUS mapping was + // defined. + std::string lookup_method = canonical_method; + if (damping == Damping::Rational && lookup_method == "wb97xv") { - i -= 100; - icn += 1; + lookup_method = "wb97x"; + } + else if (damping == Damping::Zero && lookup_method == "wb97xd3") + { + lookup_method = "wb97x"; + } + + const char* method_id = nullptr; + for (const MethodAlias& alias : kMethodAliases) + { + if (normalized(alias.alias) == lookup_method) + { + method_id = alias.method_id; + break; + } + } + if (method_id == nullptr) + { + return false; + } + + for (const DampingParameterRecord& record : kDampingParameters) + { + if (record.damping == damping && std::string(record.method_id) == method_id) + { + parameters.damping = damping; + parameters.s6 = record.s6; + parameters.s8 = record.s8; + parameters.s9 = record.s9; + parameters.rs6 = record.rs6; + parameters.rs8 = record.rs8; + parameters.a1 = record.a1; + parameters.a2 = record.a2; + parameters.alp = record.alp; + return true; + } } - return icn; + return false; } -} // namespace vdw \ No newline at end of file +} // namespace d3 +} // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdwd3_parameters.h b/source/source_hamilt/module_vdw/vdwd3_parameters.h index a258da5caa7..5080180b6cb 100644 --- a/source/source_hamilt/module_vdw/vdwd3_parameters.h +++ b/source/source_hamilt/module_vdw/vdwd3_parameters.h @@ -1,102 +1,23 @@ -//========================================================== -// AUTHOR : Yuyang Ji -// DATE : 2019-04-22 -// UPDATE : 2021-4-19 -//========================================================== +#ifndef ABACUS_D3_PARAMETERS_H +#define ABACUS_D3_PARAMETERS_H -#ifndef VDWD3_PARAMETERS_H -#define VDWD3_PARAMETERS_H +#include "vdwd3_types.h" -#include "source_io/module_parameter/parameter.h" -#include "vdw_parameters.h" +#include namespace vdw { - -class Vdwd3Parameters : public VdwParameters +namespace d3 { - public: - Vdwd3Parameters() : VdwParameters() {}; - - ~Vdwd3Parameters() = default; - - /** - * @brief initialize the parameter by either input (from user setting) or autoset by dft XC - * - * @param input Parameter instance - * @param plog optional, for logging the parameter setting process - */ - void initial_parameters(const std::string& xc, - const Input_para& input, - std::ofstream* plog = nullptr); // for logging the parameter autoset - - inline const std::string &version() const { return version_; } - - inline bool abc() const { return abc_; } - inline double rthr2() const { return rthr2_; } - inline double cn_thr2() const { return cn_thr2_; } - inline double s6() const { return s6_; } - inline double rs6() const { return rs6_; } - inline double s18() const { return s18_; } - inline double rs18() const { return rs18_; } - - inline const std::vector &mxc() const { return mxc_; } - inline const std::vector>>>> &c6ab() const { return c6ab_; } - inline const std::vector &r2r4() const { return r2r4_; } - inline const std::vector &rcov() { return rcov_; } - inline const std::vector> &r0ab() { return r0ab_; } - - inline double k1() const { return k1_; } - inline double k2() const { return k2_; } - inline double k3() const { return k3_; } - inline double alp6() const { return alp6_; } - inline double alp8() const { return alp8_; } - inline double alp10() const { return alp10_; } - - private: - std::string version_; - - bool abc_=false; // third-order term? - double rthr2_=0.0; // R^2 distance neglect threshold (important for speed in case of large systems) (a.u.) - double cn_thr2_=0.0; // R^2 distance to cutoff for CN_calculation (a.u.) - double s6_=0.0; - double rs6_=0.0; - double s18_=0.0; - double rs18_=0.0; - - static constexpr size_t max_elem_ = 94; - static constexpr double k1_ = 16.0, k2_ = 4.0 / 3.0, k3_ = -4.0; - static constexpr double alp6_ = 14.0, alp8_ = alp6_ + 2, alp10_ = alp8_ + 2; - - std::vector mxc_; - std::vector>>>> c6ab_; - std::vector r2r4_; - std::vector rcov_; - std::vector> r0ab_; - - static void _vdwd3_autoset_xcparam(const std::string& xc_in, - const std::string& d3method, - const std::string& s6_in, - const std::string& s8_in, - const std::string& a1_in, - const std::string& a2_in, - double& s6, - double& s8, - double& a1, - double& a2, - std::ofstream* plog = nullptr); - - static std::string _vdwd3_xcname(const std::string& xcpattern); - - void init_C6(); - void init_r2r4(); - void init_rcov(); - void init_r0ab(); +std::string canonicalize_method_name(const std::string& input); - int limit(int &i); -}; +bool lookup_parameters(const std::string& method, + Damping damping, + Parameters& parameters, + std::string& canonical_method); +} // namespace d3 } // namespace vdw -#endif // VDWD3_PARAMETERS_H +#endif // ABACUS_D3_PARAMETERS_H diff --git a/source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp b/source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp deleted file mode 100644 index 534f845ea47..00000000000 --- a/source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp +++ /dev/null @@ -1,33131 +0,0 @@ -//========================================================== -// AUTHOR, Yuyang Ji -// DATE , 2021-04-19 -//========================================================== - -#include "vdwd3_parameters.h" -#include "source_base/constants.h" - -namespace vdw -{ - -void Vdwd3Parameters::init_C6() -{ - static const double C6_tmp[] = { - 0.30267000E+1,0.100E+1,0.100E+1,0.91180000E+0,0.91180000E+0 - ,0.20835000E+1,0.200E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.15583000E+1,0.200E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.38944800E+2,0.300E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.22150800E+2,0.300E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.11634454E+4,0.300E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.24441500E+2,0.400E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.14824600E+2,0.400E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.49461900E+3,0.400E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.25748630E+3,0.400E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.17314300E+2,0.500E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.11097500E+2,0.500E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.28373080E+3,0.500E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.16159710E+3,0.500E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.10717770E+3,0.500E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.12140200E+2,0.600E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.81841000E+1,0.600E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.16990300E+3,0.600E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.10295600E+3,0.600E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.71279400E+2,0.600E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.49113000E+2,0.600E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.87171000E+1,0.700E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.61380000E+1,0.700E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.10848540E+3,0.700E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.68645800E+2,0.700E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.49113200E+2,0.700E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.34814600E+2,0.700E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.25268500E+2,0.700E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.67180000E+1,0.800E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.48949000E+1,0.800E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.76961300E+2,0.800E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.50125200E+2,0.800E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.36724700E+2,0.800E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.26592900E+2,0.800E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.19654600E+2,0.800E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.15505900E+2,0.800E+1,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.51616000E+1,0.900E+1,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.38825000E+1,0.900E+1,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.55093300E+2,0.900E+1,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.36745300E+2,0.900E+1,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.27482100E+2,0.900E+1,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.20282700E+2,0.900E+1,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.15241800E+2,0.900E+1,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.12183400E+2,0.900E+1,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.96916000E+1,0.900E+1,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.40112000E+1,0.100E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.31025000E+1,0.100E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.40473100E+2,0.100E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.27486700E+2,0.100E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.20902200E+2,0.100E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.15674000E+2,0.100E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.11947900E+2,0.100E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.96606000E+1,0.100E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.77691000E+1,0.100E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.62896000E+1,0.100E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.46823200E+2,0.110E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.26862800E+2,0.110E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.13673272E+4,0.110E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.58745630E+3,0.110E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.33872120E+3,0.110E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.20376310E+3,0.110E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.13065630E+3,0.110E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.93026300E+2,0.110E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.66842300E+2,0.110E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.49279900E+2,0.110E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.16080286E+4,0.110E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.38353100E+2,0.120E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.23032000E+2,0.120E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.83081560E+3,0.120E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.41821640E+3,0.120E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.25813030E+3,0.120E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.16260820E+3,0.120E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.10761500E+3,0.120E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.78225000E+2,0.120E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.57160500E+2,0.120E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.42677100E+2,0.120E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.98516970E+3,0.120E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.68337580E+3,0.120E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.36290900E+2,0.130E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.22322400E+2,0.130E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.70582540E+3,0.130E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.37263020E+3,0.130E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.23647800E+3,0.130E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.15209340E+3,0.130E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.10220000E+3,0.130E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.75075500E+2,0.130E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.55341200E+2,0.130E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.41596600E+2,0.130E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.83896480E+3,0.130E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.60346890E+3,0.130E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.54054060E+3,0.130E+2,0.130E+2,0.00000000E+0,0.00000000E+0 - ,0.29594700E+2,0.140E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.18850000E+2,0.140E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.49534490E+3,0.140E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.27978630E+3,0.140E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.18451110E+3,0.140E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.12213870E+3,0.140E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.83849800E+2,0.140E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.62534900E+2,0.140E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.46693600E+2,0.140E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.35455000E+2,0.140E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.59104580E+3,0.140E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.44764230E+3,0.140E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.40896060E+3,0.140E+2,0.130E+2,0.00000000E+0,0.00000000E+0 - ,0.31785740E+3,0.140E+2,0.140E+2,0.00000000E+0,0.00000000E+0 - ,0.23760400E+2,0.150E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.15668900E+2,0.150E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.35080300E+3,0.150E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.20873310E+3,0.150E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.14234810E+3,0.150E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.96750300E+2,0.150E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.67787300E+2,0.150E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.51309800E+2,0.150E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.38808400E+2,0.150E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.29776700E+2,0.150E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.42000640E+3,0.150E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.33078010E+3,0.150E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.30729650E+3,0.150E+2,0.130E+2,0.00000000E+0,0.00000000E+0 - ,0.24435460E+3,0.150E+2,0.140E+2,0.00000000E+0,0.00000000E+0 - ,0.19168870E+3,0.150E+2,0.150E+2,0.00000000E+0,0.00000000E+0 - ,0.20094800E+2,0.160E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.13610800E+2,0.160E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.27378670E+3,0.160E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.16795130E+3,0.160E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.11711210E+3,0.160E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.81091900E+2,0.160E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.57673400E+2,0.160E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.44147000E+2,0.160E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.33726400E+2,0.160E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.26094000E+2,0.160E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.32859900E+3,0.160E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.26466650E+3,0.160E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.24850080E+3,0.160E+2,0.130E+2,0.00000000E+0,0.00000000E+0 - ,0.20053740E+3,0.160E+2,0.140E+2,0.00000000E+0,0.00000000E+0 - ,0.15948980E+3,0.160E+2,0.150E+2,0.00000000E+0,0.00000000E+0 - ,0.13400660E+3,0.160E+2,0.160E+2,0.00000000E+0,0.00000000E+0 - ,0.16705200E+2,0.170E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.11630200E+2,0.170E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.21066260E+3,0.170E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.13298080E+3,0.170E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.94761200E+2,0.170E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.66840700E+2,0.170E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.48262400E+2,0.170E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.37368800E+2,0.170E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.28844500E+2,0.170E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.22512100E+2,0.170E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.25351360E+3,0.170E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.20849780E+3,0.170E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.19775940E+3,0.170E+2,0.130E+2,0.00000000E+0,0.00000000E+0 - ,0.16186860E+3,0.170E+2,0.140E+2,0.00000000E+0,0.00000000E+0 - ,0.13047250E+3,0.170E+2,0.150E+2,0.00000000E+0,0.00000000E+0 - ,0.11070060E+3,0.170E+2,0.160E+2,0.00000000E+0,0.00000000E+0 - ,0.92346000E+2,0.170E+2,0.170E+2,0.00000000E+0,0.00000000E+0 - ,0.13870000E+2,0.180E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.99130000E+1,0.180E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.16354970E+3,0.180E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - ,0.10572290E+3,0.180E+2,0.400E+1,0.00000000E+0,0.00000000E+0 - ,0.76794900E+2,0.180E+2,0.500E+1,0.00000000E+0,0.00000000E+0 - ,0.55089800E+2,0.180E+2,0.600E+1,0.00000000E+0,0.00000000E+0 - ,0.40343500E+2,0.180E+2,0.700E+1,0.00000000E+0,0.00000000E+0 - ,0.31578300E+2,0.180E+2,0.800E+1,0.00000000E+0,0.00000000E+0 - ,0.24617800E+2,0.180E+2,0.900E+1,0.00000000E+0,0.00000000E+0 - ,0.19377400E+2,0.180E+2,0.100E+2,0.00000000E+0,0.00000000E+0 - ,0.19734400E+3,0.180E+2,0.110E+2,0.00000000E+0,0.00000000E+0 - ,0.16510060E+3,0.180E+2,0.120E+2,0.00000000E+0,0.00000000E+0 - ,0.15795950E+3,0.180E+2,0.130E+2,0.00000000E+0,0.00000000E+0 - ,0.13089270E+3,0.180E+2,0.140E+2,0.00000000E+0,0.00000000E+0 - ,0.10676980E+3,0.180E+2,0.150E+2,0.00000000E+0,0.00000000E+0 - ,0.91401400E+2,0.180E+2,0.160E+2,0.00000000E+0,0.00000000E+0 - ,0.76938300E+2,0.180E+2,0.170E+2,0.00000000E+0,0.00000000E+0 - ,0.64646200E+2,0.180E+2,0.180E+2,0.00000000E+0,0.00000000E+0 - ,0.76237600E+2,0.190E+2,0.100E+1,0.00000000E+0,0.91180000E+0 - ,0.44041100E+2,0.190E+2,0.200E+1,0.00000000E+0,0.00000000E+0 - ,0.23871574E+4,0.190E+2,0.300E+1,0.00000000E+0,0.00000000E+0 - 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,0.44942300E+3,0.482E+3,0.168E+3,0.39098000E+1,0.29282000E+1 - ,0.44639320E+3,0.482E+3,0.169E+3,0.39098000E+1,0.29246000E+1 - ,0.46834080E+3,0.482E+3,0.170E+3,0.39098000E+1,0.28482000E+1 - ,0.43169210E+3,0.482E+3,0.171E+3,0.39098000E+1,0.29219000E+1 - ,0.57700800E+3,0.482E+3,0.172E+3,0.39098000E+1,0.19254000E+1 - ,0.53808640E+3,0.482E+3,0.173E+3,0.39098000E+1,0.19459000E+1 - ,0.49341180E+3,0.482E+3,0.174E+3,0.39098000E+1,0.19292000E+1 - ,0.49722060E+3,0.482E+3,0.175E+3,0.39098000E+1,0.18104000E+1 - ,0.44014790E+3,0.482E+3,0.176E+3,0.39098000E+1,0.18858000E+1 - ,0.41487760E+3,0.482E+3,0.177E+3,0.39098000E+1,0.18648000E+1 - ,0.39675610E+3,0.482E+3,0.178E+3,0.39098000E+1,0.19188000E+1 - ,0.37939980E+3,0.482E+3,0.179E+3,0.39098000E+1,0.98460000E+0 - ,0.36797200E+3,0.482E+3,0.180E+3,0.39098000E+1,0.19896000E+1 - ,0.58018030E+3,0.482E+3,0.181E+3,0.39098000E+1,0.92670000E+0 - ,0.53289470E+3,0.482E+3,0.182E+3,0.39098000E+1,0.93830000E+0 - ,0.51891070E+3,0.482E+3,0.183E+3,0.39098000E+1,0.98200000E+0 - ,0.50620180E+3,0.482E+3,0.184E+3,0.39098000E+1,0.98150000E+0 - ,0.47470440E+3,0.482E+3,0.185E+3,0.39098000E+1,0.99540000E+0 - ,0.60111980E+3,0.482E+3,0.187E+3,0.39098000E+1,0.97050000E+0 - ,0.11015277E+4,0.482E+3,0.188E+3,0.39098000E+1,0.96620000E+0 - ,0.63923770E+3,0.482E+3,0.189E+3,0.39098000E+1,0.29070000E+1 - ,0.73305960E+3,0.482E+3,0.190E+3,0.39098000E+1,0.28844000E+1 - ,0.65721210E+3,0.482E+3,0.191E+3,0.39098000E+1,0.28738000E+1 - ,0.58388650E+3,0.482E+3,0.192E+3,0.39098000E+1,0.28878000E+1 - ,0.56256740E+3,0.482E+3,0.193E+3,0.39098000E+1,0.29095000E+1 - ,0.66728070E+3,0.482E+3,0.194E+3,0.39098000E+1,0.19209000E+1 - ,0.15719910E+3,0.482E+3,0.204E+3,0.39098000E+1,0.19697000E+1 - ,0.15506850E+3,0.482E+3,0.205E+3,0.39098000E+1,0.19441000E+1 - ,0.11488240E+3,0.482E+3,0.206E+3,0.39098000E+1,0.19985000E+1 - ,0.92650800E+2,0.482E+3,0.207E+3,0.39098000E+1,0.20143000E+1 - ,0.64174400E+2,0.482E+3,0.208E+3,0.39098000E+1,0.19887000E+1 - ,0.27667550E+3,0.482E+3,0.212E+3,0.39098000E+1,0.19496000E+1 - ,0.33398620E+3,0.482E+3,0.213E+3,0.39098000E+1,0.19311000E+1 - ,0.32238950E+3,0.482E+3,0.214E+3,0.39098000E+1,0.19435000E+1 - ,0.28199150E+3,0.482E+3,0.215E+3,0.39098000E+1,0.20102000E+1 - ,0.23862230E+3,0.482E+3,0.216E+3,0.39098000E+1,0.19903000E+1 - ,0.38820850E+3,0.482E+3,0.220E+3,0.39098000E+1,0.19349000E+1 - ,0.37487440E+3,0.482E+3,0.221E+3,0.39098000E+1,0.28999000E+1 - ,0.37965070E+3,0.482E+3,0.222E+3,0.39098000E+1,0.38675000E+1 - ,0.34749740E+3,0.482E+3,0.223E+3,0.39098000E+1,0.29110000E+1 - ,0.26405320E+3,0.482E+3,0.224E+3,0.39098000E+1,0.10619100E+2 - ,0.22711690E+3,0.482E+3,0.225E+3,0.39098000E+1,0.98849000E+1 - ,0.22282550E+3,0.482E+3,0.226E+3,0.39098000E+1,0.91376000E+1 - ,0.25908200E+3,0.482E+3,0.227E+3,0.39098000E+1,0.29263000E+1 - ,0.24194730E+3,0.482E+3,0.228E+3,0.39098000E+1,0.65458000E+1 - ,0.33891650E+3,0.482E+3,0.231E+3,0.39098000E+1,0.19315000E+1 - ,0.35857470E+3,0.482E+3,0.232E+3,0.39098000E+1,0.19447000E+1 - ,0.33082030E+3,0.482E+3,0.233E+3,0.39098000E+1,0.19793000E+1 - ,0.30911340E+3,0.482E+3,0.234E+3,0.39098000E+1,0.19812000E+1 - ,0.46550130E+3,0.482E+3,0.238E+3,0.39098000E+1,0.19143000E+1 - ,0.45081160E+3,0.482E+3,0.239E+3,0.39098000E+1,0.28903000E+1 - ,0.45551320E+3,0.482E+3,0.240E+3,0.39098000E+1,0.39106000E+1 - ,0.44042440E+3,0.482E+3,0.241E+3,0.39098000E+1,0.29225000E+1 - ,0.39158340E+3,0.482E+3,0.242E+3,0.39098000E+1,0.11055600E+2 - ,0.34719340E+3,0.482E+3,0.243E+3,0.39098000E+1,0.95402000E+1 - ,0.32867310E+3,0.482E+3,0.244E+3,0.39098000E+1,0.88895000E+1 - ,0.33331550E+3,0.482E+3,0.245E+3,0.39098000E+1,0.29696000E+1 - ,0.34765890E+3,0.482E+3,0.246E+3,0.39098000E+1,0.57095000E+1 - ,0.43817200E+3,0.482E+3,0.249E+3,0.39098000E+1,0.19378000E+1 - ,0.47608450E+3,0.482E+3,0.250E+3,0.39098000E+1,0.19505000E+1 - ,0.45091710E+3,0.482E+3,0.251E+3,0.39098000E+1,0.19523000E+1 - ,0.43638380E+3,0.482E+3,0.252E+3,0.39098000E+1,0.19639000E+1 - ,0.56401480E+3,0.482E+3,0.256E+3,0.39098000E+1,0.18467000E+1 - ,0.58633110E+3,0.482E+3,0.257E+3,0.39098000E+1,0.29175000E+1 - ,0.43725330E+3,0.482E+3,0.272E+3,0.39098000E+1,0.38840000E+1 - ,0.45578380E+3,0.482E+3,0.273E+3,0.39098000E+1,0.28988000E+1 - ,0.42555250E+3,0.482E+3,0.274E+3,0.39098000E+1,0.10915300E+2 - ,0.38809680E+3,0.482E+3,0.275E+3,0.39098000E+1,0.98054000E+1 - ,0.36629140E+3,0.482E+3,0.276E+3,0.39098000E+1,0.91527000E+1 - ,0.37206660E+3,0.482E+3,0.277E+3,0.39098000E+1,0.29424000E+1 - ,0.39108870E+3,0.482E+3,0.278E+3,0.39098000E+1,0.66669000E+1 - ,0.46992250E+3,0.482E+3,0.281E+3,0.39098000E+1,0.19302000E+1 - ,0.49666200E+3,0.482E+3,0.282E+3,0.39098000E+1,0.19356000E+1 - ,0.50715130E+3,0.482E+3,0.283E+3,0.39098000E+1,0.19655000E+1 - ,0.50436840E+3,0.482E+3,0.284E+3,0.39098000E+1,0.19639000E+1 - ,0.62120410E+3,0.482E+3,0.288E+3,0.39098000E+1,0.18075000E+1 - ,0.11907380E+3,0.482E+3,0.305E+3,0.39098000E+1,0.29128000E+1 - ,0.10755120E+3,0.482E+3,0.306E+3,0.39098000E+1,0.29987000E+1 - ,0.81781000E+2,0.482E+3,0.307E+3,0.39098000E+1,0.29903000E+1 - ,0.26273830E+3,0.482E+3,0.313E+3,0.39098000E+1,0.29146000E+1 - ,0.31386840E+3,0.482E+3,0.314E+3,0.39098000E+1,0.29407000E+1 - ,0.26230480E+3,0.482E+3,0.315E+3,0.39098000E+1,0.29859000E+1 - ,0.23191300E+3,0.482E+3,0.327E+3,0.39098000E+1,0.77785000E+1 - ,0.25285690E+3,0.482E+3,0.328E+3,0.39098000E+1,0.62918000E+1 - ,0.27961360E+3,0.482E+3,0.331E+3,0.39098000E+1,0.29233000E+1 - ,0.32256300E+3,0.482E+3,0.332E+3,0.39098000E+1,0.29186000E+1 - ,0.31909300E+3,0.482E+3,0.333E+3,0.39098000E+1,0.29709000E+1 - ,0.37612340E+3,0.482E+3,0.349E+3,0.39098000E+1,0.29353000E+1 - ,0.43071080E+3,0.482E+3,0.350E+3,0.39098000E+1,0.29259000E+1 - ,0.43559950E+3,0.482E+3,0.351E+3,0.39098000E+1,0.29315000E+1 - ,0.42108940E+3,0.482E+3,0.381E+3,0.39098000E+1,0.29420000E+1 - ,0.48797400E+3,0.482E+3,0.382E+3,0.39098000E+1,0.29081000E+1 - ,0.49291380E+3,0.482E+3,0.383E+3,0.39098000E+1,0.29500000E+1 - ,0.11222540E+3,0.482E+3,0.405E+3,0.39098000E+1,0.45856000E+1 - ,0.88703000E+2,0.482E+3,0.406E+3,0.39098000E+1,0.39844000E+1 - ,0.26034680E+3,0.482E+3,0.414E+3,0.39098000E+1,0.38677000E+1 - ,0.28611790E+3,0.482E+3,0.432E+3,0.39098000E+1,0.38972000E+1 - ,0.39112500E+3,0.482E+3,0.450E+3,0.39098000E+1,0.39123000E+1 - ,0.45528540E+3,0.482E+3,0.482E+3,0.39098000E+1,0.39098000E+1 - }; - - int k, nline = 32385; - int iat, jat, iatcn, jatcn; - for (size_t n = 0; n != nline; n++) - { - k = n * 5; - - iat = static_cast(C6_tmp[k + 1]) - 1; - jat = static_cast(C6_tmp[k + 2]) - 1; - iatcn = limit(iat); - jatcn = limit(jat); - - mxc_[iat] = std::max(mxc_[iat], iatcn); - mxc_[jat] = std::max(mxc_[jat], jatcn); - - c6ab_[0][jatcn - 1][iatcn - 1][jat][iat] = C6_tmp[k]; - c6ab_[1][jatcn - 1][iatcn - 1][jat][iat] = C6_tmp[k + 3]; - c6ab_[2][jatcn - 1][iatcn - 1][jat][iat] = C6_tmp[k + 4]; - - c6ab_[0][iatcn - 1][jatcn - 1][iat][jat] = C6_tmp[k]; - c6ab_[1][iatcn - 1][jatcn - 1][iat][jat] = C6_tmp[k + 4]; - c6ab_[2][iatcn - 1][jatcn - 1][iat][jat] = C6_tmp[k + 3]; - } -} - -void Vdwd3Parameters::init_r2r4() -{ - r2r4_ = { - 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, - 3.10492822, 2.71175247, 2.59361680, 2.38825250, 2.21522516, - 6.58585536, 5.46295967, 5.65216669, 4.88284902, 4.29727576, - 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947, - 6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, - 5.58415602, 5.41374528, 5.28497229, 5.22592821, 5.09817141, - 6.12149689, 5.54083734, 5.06696878, 4.87005108, 4.59089647, - 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, - 6.58711862, 6.19536215, 6.01517290, 5.81623410, 5.65710424, - 5.52640661, 5.44263305, 5.58285373, 7.02081898, 6.46815523, - 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549, - 10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, - 8.85984840, 8.81736827, 8.79317710, 7.89969626, 8.80588454, - 8.42439218, 8.54289262, 8.47583370, 8.45090888, 8.47339339, - 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, - 6.68978720, 6.05450052, 5.88752022, 5.70661499, 5.78450695, - 7.79780729, 7.26443867, 6.78151984, 6.67883169, 6.39024318, - 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068, - 8.77140725, 8.65402716, 8.53923501, 8.85024712 - }; -} - -void Vdwd3Parameters::init_rcov() -{ - rcov_ = { - 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, - 1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527, - 3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820, - 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730, - 3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, - 2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188, - 2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349, - 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, - 3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717, - 2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967, - 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625, - 4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, - 3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833, - 3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098, - 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, - 2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790, - 3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584, - 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289, - 3.82984466, 3.85504098, 3.88023730, 3.90543362 - }; -} - -void Vdwd3Parameters::init_r0ab() -{ - static const double r[] = { - 2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550, - 2.5095, 2.9802, 3.0982, 2.5141, 2.3917, 2.9977, 2.9484, - 3.2160, 2.4492, 2.2527, 3.1933, 3.0214, 2.9531, 2.9103, - 2.3667, 2.1328, 2.8784, 2.7660, 2.7776, 2.7063, 2.6225, - 2.1768, 2.0625, 2.6395, 2.6648, 2.6482, 2.5697, 2.4846, - 2.4817, 2.0646, 1.9891, 2.5086, 2.6908, 2.6233, 2.4770, - 2.3885, 2.3511, 2.2996, 1.9892, 1.9251, 2.4190, 2.5473, - 2.4994, 2.4091, 2.3176, 2.2571, 2.1946, 2.1374, 2.9898, - 2.6397, 3.6031, 3.1219, 3.7620, 3.2485, 2.9357, 2.7093, - 2.5781, 2.4839, 3.7082, 2.5129, 2.7321, 3.1052, 3.2962, - 3.1331, 3.2000, 2.9586, 3.0822, 2.8582, 2.7120, 3.2570, - 3.4839, 2.8766, 2.7427, 3.2776, 3.2363, 3.5929, 3.2826, - 3.0911, 2.9369, 2.9030, 2.7789, 3.3921, 3.3970, 4.0106, - 2.8884, 2.6605, 3.7513, 3.1613, 3.3605, 3.3325, 3.0991, - 2.9297, 2.8674, 2.7571, 3.8129, 3.3266, 3.7105, 3.7917, - 2.8304, 2.5538, 3.3932, 3.1193, 3.1866, 3.1245, 3.0465, - 2.8727, 2.7664, 2.6926, 3.4608, 3.2984, 3.5142, 3.5418, - 3.5017, 2.6190, 2.4797, 3.1331, 3.0540, 3.0651, 2.9879, - 2.9054, 2.8805, 2.7330, 2.6331, 3.2096, 3.5668, 3.3684, - 3.3686, 3.3180, 3.3107, 2.4757, 2.4019, 2.9789, 3.1468, - 2.9768, 2.8848, 2.7952, 2.7457, 2.6881, 2.5728, 3.0574, - 3.3264, 3.3562, 3.2529, 3.1916, 3.1523, 3.1046, 2.3725, - 2.3289, 2.8760, 2.9804, 2.9093, 2.8040, 2.7071, 2.6386, - 2.5720, 2.5139, 2.9517, 3.1606, 3.2085, 3.1692, 3.0982, - 3.0352, 2.9730, 2.9148, 3.2147, 2.8315, 3.8724, 3.4621, - 3.8823, 3.3760, 3.0746, 2.8817, 2.7552, 2.6605, 3.9740, - 3.6192, 3.6569, 3.9586, 3.6188, 3.3917, 3.2479, 3.1434, - 4.2411, 2.7597, 3.0588, 3.3474, 3.6214, 3.4353, 3.4729, - 3.2487, 3.3200, 3.0914, 2.9403, 3.4972, 3.7993, 3.6773, - 3.8678, 3.5808, 3.8243, 3.5826, 3.4156, 3.8765, 4.1035, - 2.7361, 2.9765, 3.2475, 3.5004, 3.4185, 3.4378, 3.2084, - 3.2787, 3.0604, 2.9187, 3.4037, 3.6759, 3.6586, 3.8327, - 3.5372, 3.7665, 3.5310, 3.3700, 3.7788, 3.9804, 3.8903, - 2.6832, 2.9060, 3.2613, 3.4359, 3.3538, 3.3860, 3.1550, - 3.2300, 3.0133, 2.8736, 3.4024, 3.6142, 3.5979, 3.5295, - 3.4834, 3.7140, 3.4782, 3.3170, 3.7434, 3.9623, 3.8181, - 3.7642, 2.6379, 2.8494, 3.1840, 3.4225, 3.2771, 3.3401, - 3.1072, 3.1885, 2.9714, 2.8319, 3.3315, 3.5979, 3.5256, - 3.4980, 3.4376, 3.6714, 3.4346, 3.2723, 3.6859, 3.8985, - 3.7918, 3.7372, 3.7211, 2.9230, 2.6223, 3.4161, 2.8999, - 3.0557, 3.3308, 3.0555, 2.8508, 2.7385, 2.6640, 3.5263, - 3.0277, 3.2990, 3.7721, 3.5017, 3.2751, 3.1368, 3.0435, - 3.7873, 3.2858, 3.2140, 3.1727, 3.2178, 3.4414, 2.5490, - 2.7623, 3.0991, 3.3252, 3.1836, 3.2428, 3.0259, 3.1225, - 2.9032, 2.7621, 3.2490, 3.5110, 3.4429, 3.3845, 3.3574, - 3.6045, 3.3658, 3.2013, 3.6110, 3.8241, 3.7090, 3.6496, - 3.6333, 3.0896, 3.5462, 2.4926, 2.7136, 3.0693, 3.2699, - 3.1272, 3.1893, 2.9658, 3.0972, 2.8778, 2.7358, 3.2206, - 3.4566, 3.3896, 3.3257, 3.2946, 3.5693, 3.3312, 3.1670, - 3.5805, 3.7711, 3.6536, 3.5927, 3.5775, 3.0411, 3.4885, - 3.4421, 2.4667, 2.6709, 3.0575, 3.2357, 3.0908, 3.1537, - 2.9235, 3.0669, 2.8476, 2.7054, 3.2064, 3.4519, 3.3593, - 3.2921, 3.2577, 3.2161, 3.2982, 3.1339, 3.5606, 3.7582, - 3.6432, 3.5833, 3.5691, 3.0161, 3.4812, 3.4339, 3.4327, - 2.4515, 2.6338, 3.0511, 3.2229, 3.0630, 3.1265, 2.8909, - 3.0253, 2.8184, 2.6764, 3.1968, 3.4114, 3.3492, 3.2691, - 3.2320, 3.1786, 3.2680, 3.1036, 3.5453, 3.7259, 3.6090, - 3.5473, 3.5327, 3.0018, 3.4413, 3.3907, 3.3593, 3.3462, - 2.4413, 2.6006, 3.0540, 3.1987, 3.0490, 3.1058, 2.8643, - 2.9948, 2.7908, 2.6491, 3.1950, 3.3922, 3.3316, 3.2585, - 3.2136, 3.1516, 3.2364, 3.0752, 3.5368, 3.7117, 3.5941, - 3.5313, 3.5164, 2.9962, 3.4225, 3.3699, 3.3370, 3.3234, - 3.3008, 2.4318, 2.5729, 3.0416, 3.1639, 3.0196, 3.0843, - 2.8413, 2.7436, 2.7608, 2.6271, 3.1811, 3.3591, 3.3045, - 3.2349, 3.1942, 3.1291, 3.2111, 3.0534, 3.5189, 3.6809, - 3.5635, 3.5001, 3.4854, 2.9857, 3.3897, 3.3363, 3.3027, - 3.2890, 3.2655, 3.2309, 2.8502, 2.6934, 3.2467, 3.1921, - 3.5663, 3.2541, 3.0571, 2.9048, 2.8657, 2.7438, 3.3547, - 3.3510, 3.9837, 3.6871, 3.4862, 3.3389, 3.2413, 3.1708, - 3.6096, 3.6280, 3.6860, 3.5568, 3.4836, 3.2868, 3.3994, - 3.3476, 3.3170, 3.2950, 3.2874, 3.2606, 3.9579, 2.9226, - 2.6838, 3.7867, 3.1732, 3.3872, 3.3643, 3.1267, 2.9541, - 2.8505, 2.7781, 3.8475, 3.3336, 3.7359, 3.8266, 3.5733, - 3.3959, 3.2775, 3.1915, 3.9878, 3.8816, 3.5810, 3.5364, - 3.5060, 3.8097, 3.3925, 3.3348, 3.3019, 3.2796, 3.2662, - 3.2464, 3.7136, 3.8619, 2.9140, 2.6271, 3.4771, 3.1774, - 3.2560, 3.1970, 3.1207, 2.9406, 2.8322, 2.7571, 3.5455, - 3.3514, 3.5837, 3.6177, 3.5816, 3.3902, 3.2604, 3.1652, - 3.7037, 3.6283, 3.5858, 3.5330, 3.4884, 3.5789, 3.4094, - 3.3473, 3.3118, 3.2876, 3.2707, 3.2521, 3.5570, 3.6496, - 3.6625, 2.7300, 2.5870, 3.2471, 3.1487, 3.1667, 3.0914, - 3.0107, 2.9812, 2.8300, 2.7284, 3.3259, 3.3182, 3.4707, - 3.4748, 3.4279, 3.4182, 3.2547, 3.1353, 3.5116, 3.9432, - 3.8828, 3.8303, 3.7880, 3.3760, 3.7218, 3.3408, 3.3059, - 3.2698, 3.2446, 3.2229, 3.4422, 3.5023, 3.5009, 3.5268, - 2.6026, 2.5355, 3.1129, 3.2863, 3.1029, 3.0108, 2.9227, - 2.8694, 2.8109, 2.6929, 3.1958, 3.4670, 3.4018, 3.3805, - 3.3218, 3.2815, 3.2346, 3.0994, 3.3937, 3.7266, 3.6697, - 3.6164, 3.5730, 3.2522, 3.5051, 3.4686, 3.4355, 3.4084, - 3.3748, 3.3496, 3.3692, 3.4052, 3.3910, 3.3849, 3.3662, - 2.5087, 2.4814, 3.0239, 3.1312, 3.0535, 2.9457, 2.8496, - 2.7780, 2.7828, 2.6532, 3.1063, 3.3143, 3.3549, 3.3120, - 3.2421, 3.1787, 3.1176, 3.0613, 3.3082, 3.5755, 3.5222, - 3.4678, 3.4231, 3.1684, 3.3528, 3.3162, 3.2827, 3.2527, - 3.2308, 3.2029, 3.3173, 3.3343, 3.3092, 3.2795, 3.2452, - 3.2096, 3.2893, 2.8991, 4.0388, 3.6100, 3.9388, 3.4475, - 3.1590, 2.9812, 2.8586, 2.7683, 4.1428, 3.7911, 3.8225, - 4.0372, 3.7059, 3.4935, 3.3529, 3.2492, 4.4352, 4.0826, - 3.9733, 3.9254, 3.8646, 3.9315, 3.7837, 3.7465, 3.7211, - 3.7012, 3.6893, 3.6676, 3.7736, 4.0660, 3.7926, 3.6158, - 3.5017, 3.4166, 4.6176, 2.8786, 3.1658, 3.5823, 3.7689, - 3.5762, 3.5789, 3.3552, 3.4004, 3.1722, 3.0212, 3.7241, - 3.9604, 3.8500, 3.9844, 3.7035, 3.9161, 3.6751, 3.5075, - 4.1151, 4.2877, 4.1579, 4.1247, 4.0617, 3.4874, 3.9848, - 3.9280, 3.9079, 3.8751, 3.8604, 3.8277, 3.8002, 3.9981, - 3.7544, 4.0371, 3.8225, 3.6718, 4.3092, 4.4764, 2.8997, - 3.0953, 3.4524, 3.6107, 3.6062, 3.5783, 3.3463, 3.3855, - 3.1746, 3.0381, 3.6019, 3.7938, 3.8697, 3.9781, 3.6877, - 3.8736, 3.6451, 3.4890, 3.9858, 4.1179, 4.0430, 3.9563, - 3.9182, 3.4002, 3.8310, 3.7716, 3.7543, 3.7203, 3.7053, - 3.6742, 3.8318, 3.7631, 3.7392, 3.9892, 3.7832, 3.6406, - 4.1701, 4.3016, 4.2196, 2.8535, 3.0167, 3.3978, 3.5363, - 3.5393, 3.5301, 3.2960, 3.3352, 3.1287, 2.9967, 3.6659, - 3.7239, 3.8070, 3.7165, 3.6368, 3.8162, 3.5885, 3.4336, - 3.9829, 4.0529, 3.9584, 3.9025, 3.8607, 3.3673, 3.7658, - 3.7035, 3.6866, 3.6504, 3.6339, 3.6024, 3.7708, 3.7283, - 3.6896, 3.9315, 3.7250, 3.5819, 4.1457, 4.2280, 4.1130, - 4.0597, 3.0905, 2.7998, 3.6448, 3.0739, 3.2996, 3.5262, - 3.2559, 3.0518, 2.9394, 2.8658, 3.7514, 3.2295, 3.5643, - 3.7808, 3.6931, 3.4723, 3.3357, 3.2429, 4.0280, 3.5589, - 3.4636, 3.4994, 3.4309, 3.6177, 3.2946, 3.2376, 3.2050, - 3.1847, 3.1715, 3.1599, 3.5555, 3.8111, 3.7693, 3.5718, - 3.4498, 3.3662, 4.1608, 3.7417, 3.6536, 3.6154, 3.8596, - 3.0301, 2.7312, 3.5821, 3.0473, 3.2137, 3.4679, 3.1975, - 2.9969, 2.8847, 2.8110, 3.6931, 3.2076, 3.4943, 3.5956, - 3.6379, 3.4190, 3.2808, 3.1860, 3.9850, 3.5105, 3.4330, - 3.3797, 3.4155, 3.6033, 3.2737, 3.2145, 3.1807, 3.1596, - 3.1461, 3.1337, 3.4812, 3.6251, 3.7152, 3.5201, 3.3966, - 3.3107, 4.1128, 3.6899, 3.6082, 3.5604, 3.7834, 3.7543, - 2.9189, 2.6777, 3.4925, 2.9648, 3.1216, 3.2940, 3.0975, - 2.9757, 2.8493, 2.7638, 3.6085, 3.1214, 3.4006, 3.4793, - 3.5147, 3.3806, 3.2356, 3.1335, 3.9144, 3.4183, 3.3369, - 3.2803, 3.2679, 3.4871, 3.1714, 3.1521, 3.1101, 3.0843, - 3.0670, 3.0539, 3.3890, 3.5086, 3.5895, 3.4783, 3.3484, - 3.2559, 4.0422, 3.5967, 3.5113, 3.4576, 3.6594, 3.6313, - 3.5690, 2.8578, 2.6334, 3.4673, 2.9245, 3.0732, 3.2435, - 3.0338, 2.9462, 2.8143, 2.7240, 3.5832, 3.0789, 3.3617, - 3.4246, 3.4505, 3.3443, 3.1964, 3.0913, 3.8921, 3.3713, - 3.2873, 3.2281, 3.2165, 3.4386, 3.1164, 3.1220, 3.0761, - 3.0480, 3.0295, 3.0155, 3.3495, 3.4543, 3.5260, 3.4413, - 3.3085, 3.2134, 4.0170, 3.5464, 3.4587, 3.4006, 3.6027, - 3.5730, 3.4945, 3.4623, 2.8240, 2.5960, 3.4635, 2.9032, - 3.0431, 3.2115, 2.9892, 2.9148, 2.7801, 2.6873, 3.5776, - 3.0568, 3.3433, 3.3949, 3.4132, 3.3116, 3.1616, 3.0548, - 3.8859, 3.3719, 3.2917, 3.2345, 3.2274, 3.4171, 3.1293, - 3.0567, 3.0565, 3.0274, 3.0087, 2.9939, 3.3293, 3.4249, - 3.4902, 3.4091, 3.2744, 3.1776, 4.0078, 3.5374, 3.4537, - 3.3956, 3.5747, 3.5430, 3.4522, 3.4160, 3.3975, 2.8004, - 2.5621, 3.4617, 2.9154, 3.0203, 3.1875, 2.9548, 2.8038, - 2.7472, 2.6530, 3.5736, 3.0584, 3.3304, 3.3748, 3.3871, - 3.2028, 3.1296, 3.0214, 3.8796, 3.3337, 3.2492, 3.1883, - 3.1802, 3.4050, 3.0756, 3.0478, 3.0322, 3.0323, 3.0163, - 3.0019, 3.3145, 3.4050, 3.4656, 3.3021, 3.2433, 3.1453, - 3.9991, 3.5017, 3.4141, 3.3520, 3.5583, 3.5251, 3.4243, - 3.3851, 3.3662, 3.3525, 2.7846, 2.5324, 3.4652, 2.8759, - 3.0051, 3.1692, 2.9273, 2.7615, 2.7164, 2.6212, 3.5744, - 3.0275, 3.3249, 3.3627, 3.3686, 3.1669, 3.0584, 2.9915, - 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3.7966, 3.8005, 3.8068, 3.8015, 3.6747, 4.0222, 4.3207, - 4.2347, 4.2191, 4.1990, 4.1811, 4.1666, 4.1521, 4.1401, - 3.9970, 3.9943, 3.9592, 4.0800, 4.0664, 4.0559, 4.0488, - 3.9882, 4.0035, 3.9539, 3.9138, 3.8798, 3.8355, 3.5359, - 3.4954, 3.3962, 3.5339, 3.7595, 3.8250, 3.8408, 3.8600, - 3.8644, 2.7412, 2.7489, 3.3374, 3.3950, 3.3076, 3.1910, - 3.0961, 3.0175, 3.0280, 2.8929, 3.4328, 3.5883, 3.6227, - 3.5616, 3.4894, 3.4241, 3.3641, 3.3120, 3.6815, 3.8789, - 3.8031, 3.7413, 3.6939, 3.4010, 3.6225, 3.5797, 3.5443, - 3.5139, 3.4923, 3.4642, 3.5860, 3.5849, 3.5570, 3.5257, - 3.4936, 3.4628, 3.7874, 3.9916, 3.9249, 3.8530, 3.5932, - 3.5355, 3.4757, 3.4306, 3.3953, 3.3646, 3.3390, 3.5637, - 3.7053, 3.7266, 3.7177, 3.6996, 3.6775, 3.6558, 3.9331, - 4.1655, 4.0879, 4.0681, 4.0479, 4.0299, 4.0152, 4.0006, - 3.9883, 3.8500, 3.8359, 3.8249, 3.9269, 3.9133, 3.9025, - 3.8948, 3.8422, 3.8509, 3.7990, 3.7570, 3.7219, 3.6762, - 3.4260, 3.3866, 3.3425, 3.5294, 3.7022, 3.7497, 3.7542, - 3.7494, 3.7370, 3.7216, 3.4155, 3.0522, 4.2541, 3.8218, - 4.0438, 3.5875, 3.3286, 3.1682, 3.0566, 2.9746, 4.3627, - 4.0249, 4.6947, 4.1718, 3.8639, 3.6735, 3.5435, 3.4479, - 4.6806, 4.3485, 4.2668, 4.1690, 4.1061, 4.1245, 4.0206, - 3.9765, 3.9458, 3.9217, 3.9075, 3.8813, 3.9947, 4.1989, - 3.9507, 3.7960, 3.6925, 3.6150, 4.8535, 4.5642, 4.4134, - 4.3688, 4.3396, 4.2879, 4.2166, 4.1888, 4.1768, 4.1660, - 4.1608, 4.0745, 4.2289, 4.4863, 4.2513, 4.0897, 3.9876, - 3.9061, 5.0690, 5.0446, 4.6186, 4.6078, 4.5780, 4.5538, - 4.5319, 4.5101, 4.4945, 4.1912, 4.2315, 4.5534, 4.4373, - 4.4224, 4.4120, 4.4040, 4.2634, 4.7770, 4.6890, 4.6107, - 4.5331, 4.4496, 4.4082, 4.3095, 4.2023, 4.0501, 4.2595, - 4.5497, 4.3056, 4.1506, 4.0574, 3.9725, 5.0796, 3.0548, - 3.3206, 3.8132, 3.9720, 3.7675, 3.7351, 3.5167, 3.5274, - 3.3085, 3.1653, 3.9500, 4.1730, 4.0613, 4.1493, 3.8823, - 4.0537, 3.8200, 3.6582, 4.3422, 4.5111, 4.3795, 4.3362, - 4.2751, 3.7103, 4.1973, 4.1385, 4.1129, 4.0800, 4.0647, - 4.0308, 4.0096, 4.1619, 3.9360, 4.1766, 3.9705, 3.8262, - 4.5348, 4.7025, 4.5268, 4.5076, 3.9562, 3.9065, 3.8119, - 3.7605, 3.7447, 3.7119, 3.6916, 4.1950, 4.2110, 4.3843, - 4.1631, 4.4427, 4.2463, 4.1054, 4.7693, 5.0649, 4.7365, - 4.7761, 4.7498, 4.7272, 4.7076, 4.6877, 4.6730, 4.4274, - 4.5473, 4.5169, 4.5975, 4.5793, 4.5667, 4.5559, 4.3804, - 4.6920, 4.6731, 4.6142, 4.5600, 4.4801, 4.0149, 3.8856, - 3.7407, 4.1545, 4.2253, 4.4229, 4.1923, 4.5022, 4.3059, - 4.1591, 4.7883, 4.9294, 3.3850, 3.4208, 3.7004, 3.8800, - 3.9886, 3.9040, 3.6719, 3.6547, 3.4625, 3.3370, 3.8394, - 4.0335, 4.2373, 4.3023, 4.0306, 4.1408, 3.9297, 3.7857, - 4.1907, 4.3230, 4.2664, 4.2173, 4.1482, 3.6823, 4.0711, - 4.0180, 4.0017, 3.9747, 3.9634, 3.9383, 4.1993, 4.3205, - 4.0821, 4.2547, 4.0659, 3.9359, 4.3952, 4.5176, 4.3888, - 4.3607, 3.9583, 3.9280, 3.8390, 3.7971, 3.7955, 3.7674, - 3.7521, 4.1062, 4.3633, 4.2991, 4.2767, 4.4857, 4.3039, - 4.1762, 4.6197, 4.8654, 4.6633, 4.5878, 4.5640, 4.5422, - 4.5231, 4.5042, 4.4901, 4.3282, 4.3978, 4.3483, 4.4202, - 4.4039, 4.3926, 4.3807, 4.2649, 4.6135, 4.5605, 4.5232, - 4.4676, 4.3948, 4.0989, 3.9864, 3.8596, 4.0942, 4.2720, - 4.3270, 4.3022, 4.5410, 4.3576, 4.2235, 4.6545, 4.7447, - 4.7043, 3.0942, 3.2075, 3.5152, 3.6659, 3.8289, 3.7459, - 3.5156, 3.5197, 3.3290, 3.2069, 3.6702, 3.8448, 4.0340, - 3.9509, 3.8585, 3.9894, 3.7787, 3.6365, 4.1425, 4.1618, - 4.0940, 4.0466, 3.9941, 3.5426, 3.8952, 3.8327, 3.8126, - 3.7796, 3.7635, 3.7356, 4.0047, 3.9655, 3.9116, 4.1010, - 3.9102, 3.7800, 4.2964, 4.3330, 4.2622, 4.2254, 3.8195, - 3.7560, 3.6513, 3.5941, 3.5810, 3.5420, 3.5178, 3.8861, - 4.1459, 4.1147, 4.0772, 4.3120, 4.1207, 3.9900, 4.4733, - 4.6157, 4.4580, 4.4194, 4.3954, 4.3739, 4.3531, 4.3343, - 4.3196, 4.2140, 4.2339, 4.1738, 4.2458, 4.2278, 4.2158, - 4.2039, 4.1658, 4.3595, 4.2857, 4.2444, 4.1855, 4.1122, - 3.7839, 3.6879, 3.5816, 3.8633, 4.1585, 4.1402, 4.1036, - 4.3694, 4.1735, 4.0368, 4.5095, 4.5538, 4.5240, 4.4252, - 3.0187, 3.1918, 3.5127, 3.6875, 3.7404, 3.6943, 3.4702, - 3.4888, 3.2914, 3.1643, 3.6669, 3.8724, 3.9940, 4.0816, - 3.8054, 3.9661, 3.7492, 3.6024, 4.0428, 4.1951, 4.1466, - 4.0515, 4.0075, 3.5020, 3.9158, 3.8546, 3.8342, 3.8008, - 3.7845, 3.7549, 3.9602, 3.8872, 3.8564, 4.0793, 3.8835, - 3.7495, 4.2213, 4.3704, 4.3300, 4.2121, 3.7643, 3.7130, - 3.6144, 3.5599, 3.5474, 3.5093, 3.4853, 3.9075, 4.1115, - 4.0473, 4.0318, 4.2999, 4.1050, 3.9710, 4.4320, 4.6706, - 4.5273, 4.4581, 4.4332, 4.4064, 4.3873, 4.3684, 4.3537, - 4.2728, 4.2549, 4.2032, 4.2794, 4.2613, 4.2491, 4.2375, - 4.2322, 4.3665, 4.3061, 4.2714, 4.2155, 4.1416, 3.7660, - 3.6628, 3.5476, 3.8790, 4.1233, 4.0738, 4.0575, 4.3575, - 4.1586, 4.0183, 4.4593, 4.5927, 4.4865, 4.3813, 4.4594, - 2.9875, 3.1674, 3.4971, 3.6715, 3.7114, 3.6692, 3.4446, - 3.4676, 3.2685, 3.1405, 3.6546, 3.8579, 3.9637, 4.0581, - 3.7796, 3.9463, 3.7275, 3.5792, 4.0295, 4.1824, 4.1247, - 4.0357, 3.9926, 3.4827, 3.9007, 3.8392, 3.8191, 3.7851, - 3.7687, 3.7387, 3.9290, 3.8606, 3.8306, 4.0601, 3.8625, - 3.7269, 4.2062, 4.3566, 4.3022, 4.1929, 3.7401, 3.6888, - 3.5900, 3.5350, 3.5226, 3.4838, 3.4594, 3.8888, 4.0813, - 4.0209, 4.0059, 4.2810, 4.0843, 3.9486, 4.4162, 4.6542, - 4.5005, 4.4444, 4.4196, 4.3933, 4.3741, 4.3552, 4.3406, - 4.2484, 4.2413, 4.1907, 4.2656, 4.2474, 4.2352, 4.2236, - 4.2068, 4.3410, 4.2817, 4.2479, 4.1921, 4.1182, 3.7346, - 3.6314, 3.5168, 3.8582, 4.0927, 4.0469, 4.0313, 4.3391, - 4.1381, 3.9962, 4.4429, 4.5787, 4.4731, 4.3588, 4.4270, - 4.3957, 2.9659, 3.1442, 3.4795, 3.6503, 3.6814, 3.6476, - 3.4222, 3.4491, 3.2494, 3.1209, 3.6324, 3.8375, 3.9397, - 3.8311, 3.7581, 3.9274, 3.7085, 3.5598, 4.0080, 4.1641, - 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989, - 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412, - 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293, - 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663, - 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928, - 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358, - 4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161, - 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932, - 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099, - 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365, - 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465, - 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009, - 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150, - 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744, - 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036, - 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862, - 4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783, - 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689, - 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868, - 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587, - 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260, - 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914, - 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769, - 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 - }; - - int k = 0; - for (size_t i = 0; i != max_elem_; i++) - { - for (size_t j = 0; j <= i; j++) - { - r0ab_[j][i] = r[k] / ModuleBase::BOHR_TO_A; - r0ab_[i][j] = r[k] / ModuleBase::BOHR_TO_A; - k += 1; - } - } -} - -} // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdwd3_types.h b/source/source_hamilt/module_vdw/vdwd3_types.h new file mode 100644 index 00000000000..803ec8ca69d --- /dev/null +++ b/source/source_hamilt/module_vdw/vdwd3_types.h @@ -0,0 +1,121 @@ +#ifndef ABACUS_D3_TYPES_H +#define ABACUS_D3_TYPES_H + +#include +#include + +namespace vdw +{ +namespace d3 +{ + +struct Vec3 +{ + double x = 0.0; + double y = 0.0; + double z = 0.0; + + Vec3() = default; + Vec3(double x_in, double y_in, double z_in) : x(x_in), y(y_in), z(z_in) {} + + Vec3& operator+=(const Vec3& rhs) + { + x += rhs.x; + y += rhs.y; + z += rhs.z; + return *this; + } + + Vec3& operator-=(const Vec3& rhs) + { + x -= rhs.x; + y -= rhs.y; + z -= rhs.z; + return *this; + } +}; + +inline Vec3 operator+(Vec3 lhs, const Vec3& rhs) +{ + lhs += rhs; + return lhs; +} + +inline Vec3 operator-(Vec3 lhs, const Vec3& rhs) +{ + lhs -= rhs; + return lhs; +} + +inline Vec3 operator-(const Vec3& value) +{ + return Vec3(-value.x, -value.y, -value.z); +} + +inline Vec3 operator*(const Vec3& value, double factor) +{ + return Vec3(value.x * factor, value.y * factor, value.z * factor); +} + +inline Vec3 operator*(double factor, const Vec3& value) +{ + return value * factor; +} + +inline Vec3 operator/(const Vec3& value, double divisor) +{ + return value * (1.0 / divisor); +} + +struct Matrix3 +{ + double value[3][3] = {{0.0, 0.0, 0.0}, {0.0, 0.0, 0.0}, {0.0, 0.0, 0.0}}; +}; + +struct Structure +{ + std::vector atomic_numbers; + std::vector positions; + std::array lattice; + std::array periodic = {{false, false, false}}; +}; + +enum class Damping +{ + Zero, + Rational +}; + +struct Parameters +{ + Damping damping = Damping::Rational; + double s6 = 1.0; + double s8 = 1.0; + double s9 = 0.0; + double rs6 = 1.0; + double rs8 = 1.0; + double a1 = 0.4; + double a2 = 5.0; + double alp = 14.0; +}; + +struct Cutoffs +{ + double disp2 = 60.0; + double disp3 = 40.0; + double cn = 40.0; + double width2 = 0.0; + double width3 = 0.0; +}; + +struct Result +{ + double energy = 0.0; + std::vector gradient; + Matrix3 virial; +}; + +} // namespace d3 +} // namespace vdw + +#endif // ABACUS_D3_TYPES_H diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index c1a10113fef..325e8316486 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -558,7 +558,7 @@ struct Input_para std::string vdw_s6 = "default"; ///< scale parameter of d2/d3_0/d3_bj std::string vdw_s8 = "default"; ///< scale parameter of d3_0/d3_bj std::string vdw_a1 = "default"; ///< damping parameter of d3_0/d3_bj - std::string vdw_a2 = "default"; ///< damping parameter of d3_bj + std::string vdw_a2 = "default"; ///< rs8 for d3_0 or a2 for d3_bj double vdw_d = 20.0; ///< damping parameter of d2 bool vdw_abc = false; ///< third-order term? std::string vdw_C6_file = "default"; ///< filename of C6 diff --git a/source/source_io/module_parameter/read_inp_model.cpp b/source/source_io/module_parameter/read_inp_model.cpp index 2ce78925dd8..5cff51b3b5c 100644 --- a/source/source_io/module_parameter/read_inp_model.cpp +++ b/source/source_io/module_parameter/read_inp_model.cpp @@ -252,7 +252,7 @@ void ReadInput::item_model() * d4: Grimme's DFT-D4 dispersion correction method using the external DFT-D4 library * none: no vdW correction -[NOTE] ABACUS supports automatic setting of DFT-D3 parameters for common functionals. To benefit from this feature, please specify the parameter dft_functional explicitly, otherwise the autoset procedure will crash. If not satisfied with the built-in parameters, any manual setting on vdw_s6, vdw_s8, vdw_a1 and vdw_a2 will overwrite the automatic values.)"; +[NOTE] DFT-D3 damping parameters are loaded from the bundled s-dftd3 v1.5.0 dataset. Individual user values overwrite the corresponding tabulated values. Setting all four of vdw_s6, vdw_s8, vdw_a1 and vdw_a2 defines a fully custom set and bypasses functional lookup.)"; item.default_value = "none"; item.unit = ""; read_sync_string(input.vdw_method); @@ -298,7 +298,7 @@ Available options are: item.annotation = "scale parameter of d2/d3_0/d3_bj"; item.category = "vdW correction"; item.type = "String"; - item.description = "This scale factor is used to optimize the interaction energy deviations in van der Waals (vdW) corrected calculations. The recommended values of this parameter are dependent on the chosen vdW correction method and the DFT functional being used. For DFT-D2, the recommended values are 0.75 (PBE), 1.2 (BLYP), 1.05 (B-P86), 1.0 (TPSS), and 1.05 (B3LYP). If not set, will use values of PBE functional. For DFT-D3, recommended values with different DFT functionals can be found on the here. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value."; + item.description = "Scale factor s6. DFT-D2 keeps its established defaults; for DFT-D3, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the selected default."; item.default_value = ""; item.unit = ""; item.set_availability("vdw_method in [d2, d3_0, d3_bj]"); @@ -323,7 +323,7 @@ Available options are: item.annotation = "scale parameter of d3_0/d3_bj"; item.category = "vdW correction"; item.type = "String"; - item.description = "This scale factor is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value."; + item.description = "Scale factor s8 for D3(0) and D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value."; item.default_value = ""; item.unit = ""; item.set_availability("vdw_method in [d3_0, d3_bj]"); @@ -348,7 +348,7 @@ Available options are: item.annotation = "damping parameter of d3_0/d3_bj"; item.category = "vdW correction"; item.type = "String"; - item.description = "This damping function parameter is relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value."; + item.description = "Damping parameter rs6 for D3(0), or a1 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value."; item.default_value = ""; item.unit = ""; item.set_availability("vdw_method in [d3_0, d3_bj]"); @@ -370,10 +370,10 @@ Available options are: } { Input_Item item("vdw_a2"); - item.annotation = "damping parameter of d3_bj"; + item.annotation = "damping parameter of d3_0/d3_bj"; item.category = "vdW correction"; item.type = "String"; - item.description = "This damping function parameter is only relevant for D3(0) and D3(BJ) van der Waals (vdW) correction methods. The recommended values of this parameter with different DFT functionals can be found on the webpage. If not set, will search in ABACUS built-in dataset based on the dft_functional keywords. User set value will overwrite the searched value."; + item.description = "Damping parameter rs8 for D3(0), or a2 for D3(BJ). If not set, ABACUS loads the s-dftd3 value for dft_functional. A user value overwrites the tabulated value."; item.default_value = ""; item.unit = ""; item.set_availability("vdw_method in [d3_0, d3_bj]"); @@ -498,7 +498,7 @@ Namely, each line contains the element name and the corresponding parameter.)"; item.type = "String"; item.description = R"(Determines the method used for specifying the cutoff radius in periodic systems when applying Van der Waals correction. Available options are: * radius: The supercell is selected within a sphere centered at the origin with a radius defined by vdw_cutoff_radius. -* period: The extent of the supercell is explicitly specified using the vdw_cutoff_period keyword.)"; +* period: The extent of the D2 supercell is explicitly specified using the vdw_cutoff_period keyword. DFT-D3 and DFT-D4 require radius.)"; item.default_value = "radius"; item.unit = ""; item.check_value = [](const Input_Item& item, const Parameter& para) { @@ -506,6 +506,13 @@ Namely, each line contains the element name and the corresponding parameter.)"; { ModuleBase::WARNING_QUIT("ReadInput", "vdw_cutoff_type must be radius or period"); } + if (para.input.vdw_cutoff_type == "period" + && (para.input.vdw_method == "d3_0" || para.input.vdw_method == "d3_bj" + || para.input.vdw_method == "d4")) + { + ModuleBase::WARNING_QUIT("ReadInput", + "DFT-D3 and DFT-D4 require vdw_cutoff_type=radius"); + } }; read_sync_string(input.vdw_cutoff_type); this->add_item(item); @@ -528,7 +535,8 @@ Namely, each line contains the element name and the corresponding parameter.)"; } else if (para.input.vdw_method == "d3_0" || para.input.vdw_method == "d3_bj") { - para.input.vdw_cutoff_radius = "95"; + // Match the s-dftd3 default two-body real-space cutoff. + para.input.vdw_cutoff_radius = "60"; } else if (para.input.vdw_method == "d4") { @@ -581,7 +589,7 @@ Namely, each line contains the element name and the corresponding parameter.)"; A value of zero disables smoothing for the two-body contribution.)"; item.default_value = "0.05"; item.unit = "Bohr"; - item.set_availability("vdw_method==d4"); + item.set_availability("vdw_method in [d3_0, d3_bj, d4]"); read_sync_double(input.vdw_cutoff_smooth_width_2b); item.check_value = [](const Input_Item& item, const Parameter& para) { if (para.input.vdw_cutoff_smooth_width_2b < 0.0) @@ -600,7 +608,7 @@ A value of zero disables smoothing for the two-body contribution.)"; A value of zero disables smoothing for the three-body contribution.)"; item.default_value = "0.05"; item.unit = "Bohr"; - item.set_availability("vdw_method==d4"); + item.set_availability("vdw_method in [d3_0, d3_bj, d4]"); read_sync_double(input.vdw_cutoff_smooth_width_3b); item.check_value = [](const Input_Item& item, const Parameter& para) { if (para.input.vdw_cutoff_smooth_width_3b < 0.0) diff --git a/source/source_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp index 2dcbd8eba25..d5997faf1e7 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -1413,12 +1413,12 @@ TEST_F(InputTest, Item_test2) param.input.vdw_cutoff_radius = "default"; param.input.vdw_method = "d3_0"; it->second.reset_value(it->second, param); - EXPECT_EQ(param.input.vdw_cutoff_radius, "95"); + EXPECT_EQ(param.input.vdw_cutoff_radius, "60"); param.input.vdw_cutoff_radius = "default"; param.input.vdw_method = "d3_bj"; it->second.reset_value(it->second, param); - EXPECT_EQ(param.input.vdw_cutoff_radius, "95"); + EXPECT_EQ(param.input.vdw_cutoff_radius, "60"); param.input.vdw_cutoff_radius = "default"; param.input.vdw_method = "none"; diff --git a/tests/01_PW/091_PW_CR_VDW3/result.ref b/tests/01_PW/091_PW_CR_VDW3/result.ref index c24a690ccdf..1b1d6d0dacf 100644 --- a/tests/01_PW/091_PW_CR_VDW3/result.ref +++ b/tests/01_PW/091_PW_CR_VDW3/result.ref @@ -1,5 +1,5 @@ -etotref -4009.5594228450277114 -etotperatomref -2004.7797114225 -totalforceref 0.855650 -totalstressref 5110.532262 +etotref -4009.5592639578849230 +etotperatomref -2004.7796319789 +totalforceref 0.855662 +totalstressref 5112.420739 totaltimeref 2.16 diff --git a/tests/03_NAO_multik/relax_cell_vdw3/result.ref b/tests/03_NAO_multik/relax_cell_vdw3/result.ref index 9fdc64c3f24..f7d6b204e9a 100644 --- a/tests/03_NAO_multik/relax_cell_vdw3/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw3/result.ref @@ -1,5 +1,5 @@ -etotref -4135.3580232510339556 -etotperatomref -2067.6790116255 -totalforceref 1.253410 -totalstressref 50.958591 +etotref -4135.3578643639757502 +etotperatomref -2067.6789321820 +totalforceref 1.253422 +totalstressref 51.018755 totaltimeref 1.47 diff --git a/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref index af882bf0a49..0b708e07745 100644 --- a/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref @@ -1,5 +1,5 @@ -etotref -4136.3095660439767016 -etotperatomref -2068.1547830220 -totalforceref 1.424532 -totalstressref 17.073741 +etotref -4136.3094065108161885 +etotperatomref -2068.1547032554 +totalforceref 1.424518 +totalstressref 16.948997 totaltimeref 1.46 diff --git a/tests/03_NAO_multik/scf_vdw3abc/result.ref b/tests/03_NAO_multik/scf_vdw3abc/result.ref index 1f34edfe026..bfaae508e9c 100644 --- a/tests/03_NAO_multik/scf_vdw3abc/result.ref +++ b/tests/03_NAO_multik/scf_vdw3abc/result.ref @@ -1,5 +1,5 @@ -etotref -447.1929758073954986 -etotperatomref -149.0643252691 -totalforceref 11.861376 -totalstressref 40.100460 +etotref -447.1929645418527457 +etotperatomref -149.0643215140 +totalforceref 11.861382 +totalstressref 40.060404 totaltimeref 1.49 diff --git a/tools/05_param_generation/README.md b/tools/05_param_generation/README.md new file mode 100644 index 00000000000..1f8fcc0f932 --- /dev/null +++ b/tools/05_param_generation/README.md @@ -0,0 +1,26 @@ +# DFT-D3 data generator + +`generate_d3_data.py` converts immutable numerical data from the pinned +s-dftd3 v1.5.0 source revision into compact C++ include files used by ABACUS. +It is a maintainer tool only: s-dftd3 and mctc-lib are not ABACUS build-time or +run-time dependencies. + +The generator verifies every input checksum before parsing it. To regenerate +or check the committed files, provide the s-dftd3 source tree and the mctc-lib +source tree used by that release: + +```sh +python3 tools/dftd3/generate_d3_data.py \ + --s-dftd3-root /path/to/simple-dftd3-1.5.0 \ + --mctc-lib-root /path/to/mctc-lib \ + --output-root . + +python3 tools/dftd3/generate_d3_data.py \ + --s-dftd3-root /path/to/simple-dftd3-1.5.0 \ + --mctc-lib-root /path/to/mctc-lib \ + --output-root . --check +``` + +Updating the numerical specification is an explicit review event: update the +pinned revision, input checksums, generated files, and s-dftd3 oracle tests in +the same change. diff --git a/tools/05_param_generation/generate_d3_data.py b/tools/05_param_generation/generate_d3_data.py new file mode 100755 index 00000000000..106a8b54df8 --- /dev/null +++ b/tools/05_param_generation/generate_d3_data.py @@ -0,0 +1,440 @@ +#!/usr/bin/env python3 +"""Generate the immutable data used by ABACUS' native DFT-D3 backend. + +The generated files are derived from a pinned s-dftd3 source tree and the +mctc-lib version used by that release. Neither project is a build-time or a +run-time dependency of ABACUS; they are inputs to this maintainer-only tool. +""" + +from __future__ import annotations + +import argparse +import hashlib +import math +import re +import sys +from dataclasses import dataclass +from pathlib import Path +from typing import Iterable, Sequence + + +MAX_ELEMENT = 103 +MAX_REFERENCE = 7 +PAIR_COUNT = MAX_ELEMENT * (MAX_ELEMENT + 1) // 2 + +PINNED_INPUT_HASHES = { + "reference.f90": "6551131d1d2c6fa186de0eb753f862b935bb60024dd74cf0eefb650eed9b126b", + "r4r2.f90": "c339eec5d337fed885fbb3bff521f9c972bedcf368a435e24e58c110f6dd1925", + "vdwrad.f90": "3f08b5755bfd643d6dbb56fd544c117145473a4b27138978a25d0475af985575", + "param.f90": "27d80cb394567154069e12bad881648f7bb0fe71edf9f4b412d9851215d3c2e4", + "covrad.f90": "fdbd599664a7f113633d96110531d810fdc8e54b6db26d4f584120d9c7cec314", + "codata2018.f90": "47c4abbc7f9dddb3bba1c89563b45e792304bc56723f1c4b05fc978aa5d3704d", +} + +FLOAT_WP_RE = re.compile( + r"([+-]?(?:(?:\d+(?:\.\d*)?)|(?:\.\d+))(?:[eEdD][+-]?\d+)?)_wp" +) + + +def fail(message: str) -> "NoReturn": + raise RuntimeError(message) + + +def sha256(path: Path) -> str: + digest = hashlib.sha256() + digest.update(path.read_bytes()) + return digest.hexdigest() + + +def strip_fortran_comments(text: str) -> str: + return "\n".join(line.split("!", 1)[0] for line in text.splitlines()) + + +def extract_initializer(text: str, declaration: str) -> str: + start = text.find(declaration) + if start < 0: + fail(f"cannot find Fortran declaration containing {declaration!r}") + start = text.find("[", start) + end = text.find("]", start) + if start < 0 or end < 0: + fail(f"cannot find array initializer for {declaration!r}") + return strip_fortran_comments(text[start + 1 : end]) + + +def parse_wp_values(fragment: str) -> list[float]: + return [float(value.replace("d", "e").replace("D", "E")) for value in FLOAT_WP_RE.findall(fragment)] + + +def parse_integer_initializer(text: str, declaration: str) -> list[int]: + fragment = extract_initializer(text, declaration) + return [int(value) for value in re.findall(r"[+-]?\d+", fragment)] + + +def cxx_float(value: float) -> str: + if not math.isfinite(value): + fail("generated D3 data contains a non-finite floating-point value") + result = format(value, ".17g") + if not any(marker in result for marker in (".", "e", "E")): + result += ".0" + return result + + +def format_array(values: Sequence[object], formatter=str, columns: int = 6) -> str: + lines: list[str] = [] + for begin in range(0, len(values), columns): + row = ", ".join(formatter(value) for value in values[begin : begin + columns]) + lines.append(" " + row + ("," if begin + columns < len(values) else "")) + return "\n".join(lines) + + +def generated_header(inputs: Iterable[Path]) -> str: + entries = "\n".join(f"// {path.name}: sha256={sha256(path)}" for path in inputs) + return ( + "// Generated by tools/05_param_generation/generate_d3_data.py; do not edit.\n" + "// Numerical specification: s-dftd3 v1.5.0 " + "(c1d5b8d79dbe938431069e9509d704deb1a72d23).\n" + f"{entries}\n\n" + ) + + +def parse_c6(reference_text: str) -> list[float]: + dense = [0.0] * (MAX_REFERENCE * MAX_REFERENCE * PAIR_COUNT) + pattern = re.compile( + r"c6ab_view\(\s*(\d+)\s*:\s*(\d+)\s*\)\s*=\s*\[(.*?)\]", + re.DOTALL, + ) + seen = 0 + for match in pattern.finditer(reference_text): + begin = int(match.group(1)) - 1 + end = int(match.group(2)) + values = parse_wp_values(strip_fortran_comments(match.group(3))) + if len(values) != end - begin: + fail(f"C6 block {begin + 1}:{end} contains {len(values)} values") + dense[begin:end] = values + seen += len(values) + if seen != len(dense): + fail(f"expected {len(dense)} dense reference C6 values, parsed {seen}") + return dense + + +def parse_named_constant(text: str, name: str) -> float: + match = re.search( + rf"::\s*{re.escape(name)}\s*=\s*" + r"([+-]?(?:(?:\d+(?:\.\d*)?)|(?:\.\d+))(?:[eEdD][+-]?\d+)?)_wp", + text, + re.IGNORECASE, + ) + if not match: + fail(f"cannot find CODATA constant {name}") + return float(match.group(1).replace("d", "e").replace("D", "E")) + + +def angstrom_to_bohr(codata_text: str) -> float: + planck = parse_named_constant(codata_text, "planck_constant") + light = parse_named_constant(codata_text, "speed_of_light_in_vacuum") + alpha = parse_named_constant(codata_text, "fine_structure_constant") + electron_mass = parse_named_constant(codata_text, "electron_mass") + pi = float("3.1415926535897932384626433832795029") + hbar = planck / (2.0 * pi) + bohr_metre = hbar / (electron_mass * light * alpha) + return 1.0 / (bohr_metre * 1.0e10) + + +def pack_reference_data( + reference_text: str, + covrad_text: str, + r4r2_text: str, + vdwrad_text: str, + codata_text: str, +) -> dict[str, list[float] | list[int]]: + counts = parse_integer_initializer(reference_text, "number_of_references(max_elem)") + if len(counts) != MAX_ELEMENT or max(counts) != MAX_REFERENCE: + fail("unexpected s-dftd3 reference-count dimensions") + + reference_cn = parse_wp_values( + extract_initializer(reference_text, "reference_cn(max_ref, max_elem)") + ) + if len(reference_cn) != MAX_ELEMENT * MAX_REFERENCE: + fail("unexpected s-dftd3 reference-CN dimensions") + + dense_c6 = parse_c6(reference_text) + offsets: list[int] = [] + packed_c6: list[float] = [] + for high in range(1, MAX_ELEMENT + 1): + for low in range(1, high + 1): + offsets.append(len(packed_c6)) + pair = low + high * (high - 1) // 2 # Fortran's one-based pair index + base = MAX_REFERENCE * MAX_REFERENCE * (pair - 1) + for high_ref in range(counts[high - 1]): + for low_ref in range(counts[low - 1]): + packed_c6.append( + dense_c6[base + high_ref + MAX_REFERENCE * low_ref] + ) + + if len(offsets) != PAIR_COUNT: + fail("unexpected number of packed element pairs") + + aa_to_au = angstrom_to_bohr(codata_text) + covalent_angstrom = parse_wp_values(extract_initializer(covrad_text, "covalent_rad_2009")) + if len(covalent_angstrom) < MAX_ELEMENT: + fail("mctc-lib covalent-radius table is too short") + covalent = [4.0 / 3.0 * aa_to_au * value for value in covalent_angstrom[:MAX_ELEMENT]] + + r4_over_r2 = parse_wp_values(extract_initializer(r4r2_text, "r4_over_r2")) + if len(r4_over_r2) < MAX_ELEMENT: + fail("s-dftd3 r4/r2 table is too short") + r4r2 = [math.sqrt(0.5 * value * math.sqrt(z)) for z, value in enumerate(r4_over_r2[:MAX_ELEMENT], 1)] + + vdw_angstrom = parse_wp_values(extract_initializer(vdwrad_text, "vdwrad")) + if len(vdw_angstrom) != PAIR_COUNT: + fail("unexpected s-dftd3 van-der-Waals-radius dimensions") + vdw = [aa_to_au * value for value in vdw_angstrom] + + return { + "counts": [0] + counts, + "reference_cn": [0.0] * MAX_REFERENCE + reference_cn, + "offsets": offsets, + "c6": packed_c6, + "covalent": [0.0] + covalent, + "r4r2": [0.0] + r4r2, + "vdw": vdw, + } + + +@dataclass(frozen=True) +class DampingRecord: + method_id: str + damping: str + s6: float = 1.0 + s8: float = 1.0 + s9: float = 0.0 + rs6: float = 1.0 + rs8: float = 1.0 + a1: float = 0.4 + a2: float = 5.0 + alp: float = 14.0 + + +def subroutine(text: str, name: str) -> str: + begin = text.find(f"subroutine {name}") + end = text.find(f"end subroutine {name}", begin) + if begin < 0 or end < 0: + fail(f"cannot find Fortran subroutine {name}") + return text[begin:end] + + +def parse_damping_records(param_text: str, name: str, damping: str) -> list[DampingRecord]: + body = subroutine(param_text, name) + pattern = re.compile( + r"^\s*case\(([^)]*)\)(.*?)(?=^\s*case(?:\(|\s+default)|^\s*end select)", + re.MULTILINE | re.DOTALL, + ) + records: list[DampingRecord] = [] + for block in pattern.finditer(body): + method_ids = re.findall(r"p_[A-Za-z0-9_]+", block.group(1)) + constructor = re.search(r"param\s*=\s*d3_param\((.*?)\)", block.group(2), re.DOTALL) + if not constructor: + fail(f"missing d3_param constructor in {name} case {block.group(1)}") + values = { + key.lower(): float(value.replace("d", "e").replace("D", "E")) + for key, value in re.findall( + r"([A-Za-z0-9_]+)\s*=\s*" + r"([+-]?(?:(?:\d+(?:\.\d*)?)|(?:\.\d+))(?:[eEdD][+-]?\d+)?)_wp", + constructor.group(1), + ) + } + for method_id in method_ids: + records.append(DampingRecord(method_id=method_id, damping=damping, **values)) + return records + + +def parse_method_aliases(param_text: str) -> list[tuple[str, str]]: + begin = param_text.find("function get_method_id") + end = param_text.find("end function get_method_id", begin) + if begin < 0 or end < 0: + fail("cannot find s-dftd3 get_method_id") + body = param_text[begin:end] + aliases: list[tuple[str, str]] = [] + for match in re.finditer( + r"case\(([^)]*)\)\s*;\s*id\s*=\s*(p_[A-Za-z0-9_]+)", body + ): + for alias in re.findall(r'"([^"]+)"', match.group(1)): + aliases.append((alias, match.group(2))) + return aliases + + +def reference_inc(data: dict[str, list[float] | list[int]], inputs: Sequence[Path]) -> str: + return generated_header(inputs) + "\n".join( + [ + f"static const unsigned char kReferenceCount[{MAX_ELEMENT + 1}] = {{\n" + + format_array(data["counts"], str, 16) + + "\n};\n", + f"static const double kReferenceCn[{(MAX_ELEMENT + 1) * MAX_REFERENCE}] = {{\n" + + format_array(data["reference_cn"], cxx_float, 7) + + "\n};\n", + f"static const unsigned int kReferenceC6Offset[{PAIR_COUNT}] = {{\n" + + format_array(data["offsets"], str, 10) + + "\n};\n", + f"static const double kReferenceC6[{len(data['c6'])}] = {{\n" + + format_array(data["c6"], cxx_float, 6) + + "\n};\n", + f"static const double kCovalentRadius[{MAX_ELEMENT + 1}] = {{\n" + + format_array(data["covalent"], cxx_float, 6) + + "\n};\n", + f"static const double kR4R2[{MAX_ELEMENT + 1}] = {{\n" + + format_array(data["r4r2"], cxx_float, 6) + + "\n};\n", + f"static const double kVdwRadius[{PAIR_COUNT}] = {{\n" + + format_array(data["vdw"], cxx_float, 6) + + "\n};\n", + ] + ) + + +def damping_inc(records: Sequence[DampingRecord], inputs: Sequence[Path]) -> str: + lines = [] + for record in records: + values = ", ".join( + cxx_float(value) + for value in ( + record.s6, + record.s8, + record.s9, + record.rs6, + record.rs8, + record.a1, + record.a2, + record.alp, + ) + ) + lines.append( + f' {{"{record.method_id}", Damping::{record.damping}, {values}}}' + ) + return ( + generated_header(inputs) + + "static const DampingParameterRecord kDampingParameters[] = {\n" + + ",\n".join(lines) + + "\n};\n" + ) + + +def aliases_inc(aliases: Sequence[tuple[str, str]], inputs: Sequence[Path]) -> str: + lines = [f' {{"{alias}", "{method_id}"}}' for alias, method_id in aliases] + return ( + generated_header(inputs) + + "static const MethodAlias kMethodAliases[] = {\n" + + ",\n".join(lines) + + "\n};\n" + ) + + +def write_or_check(path: Path, content: str, check: bool) -> tuple[bool, bool]: + current = path.read_text() if path.exists() else None + if current == content: + return True, False + if check: + print(f"Out of date: {path}", file=sys.stderr) + return False, False + path.parent.mkdir(parents=True, exist_ok=True) + path.write_text(content) + print(f"wrote {path}") + return True, True + +class HelpFormatter(argparse.HelpFormatter): + def __init__(self, prog: str) -> None: + super().__init__(prog, width=80, max_help_position=30) + +def main() -> int: + parser = argparse.ArgumentParser( + description=__doc__, + formatter_class=HelpFormatter, + ) + parser.add_argument( + "--s-dftd3-root", + metavar="PATH", + type=Path, + required=True, + help="s-dftd3 source root directory", + ) + parser.add_argument( + "--mctc-lib-root", + metavar="PATH", + type=Path, + required=True, + help="mctc-lib source root directory", + ) + parser.add_argument( + "--output-root", + metavar="PATH", + type=Path, + default=Path(__file__).resolve().parents[2], + help="ABACUS repository root (default: inferred from this script)", + ) + parser.add_argument("--check", action="store_true", help="fail if checked-in data differ") + args = parser.parse_args() + + sroot = args.s_dftd3_root.resolve() + mroot = args.mctc_lib_root.resolve() + reference = sroot / "src/dftd3/reference.f90" + r4r2 = sroot / "src/dftd3/data/r4r2.f90" + vdwrad = sroot / "src/dftd3/data/vdwrad.f90" + param = sroot / "src/dftd3/param.f90" + covrad = mroot / "src/mctc/data/covrad.f90" + codata = mroot / "src/mctc/io/codata2018.f90" + inputs = [reference, r4r2, vdwrad, param, covrad, codata] + missing = [str(path) for path in inputs if not path.is_file()] + if missing: + fail("missing generator input(s): " + ", ".join(missing)) + for path in inputs: + actual = sha256(path) + expected = PINNED_INPUT_HASHES[path.name] + if actual != expected: + fail( + f"unexpected {path.name} checksum: {actual}; expected {expected} " + "for the pinned s-dftd3 v1.5.0 numerical specification" + ) + + reference_text = reference.read_text() + param_text = param.read_text() + data = pack_reference_data( + reference_text, + covrad.read_text(), + r4r2.read_text(), + vdwrad.read_text(), + codata.read_text(), + ) + records = parse_damping_records(param_text, "get_rational_damping", "Rational") + records += parse_damping_records(param_text, "get_zero_damping", "Zero") + aliases = parse_method_aliases(param_text) + + data_dir = args.output_root / "source/source_hamilt/module_vdw/data" + outputs = [ + ( + data_dir / "d3_reference.inc", + reference_inc(data, [reference, r4r2, vdwrad, covrad, codata]), + ), + ( + data_dir / "d3_damping_parameters.inc", + damping_inc(records, [param]), + ), + ( + data_dir / "d3_method_aliases.inc", + aliases_inc(aliases, [param]), + ), + ] + results = [write_or_check(path, content, args.check) for path, content in outputs] + if not all(success for success, _ in results): + return 1 + if args.check: + print("Check passed") + elif not any(updated for _, updated in results): + print("Already up to date") + return 0 + + +if __name__ == "__main__": + try: + raise SystemExit(main()) + except RuntimeError as error: + print(f"error: {error}", file=sys.stderr) + raise SystemExit(2) diff --git a/tools/README.md b/tools/README.md index 3be2d8f130c..c2e081e98ca 100644 --- a/tools/README.md +++ b/tools/README.md @@ -29,10 +29,13 @@ tools/ ├── 03_code_analysis/ # Source code analysis tools │ └── generate_include_analysis.py │ -└── 04_windows_installation/ # Windows one-click installer via WSL2 - ├── install-abacus.bat - ├── uninstall-abacus.bat - ├── provision.sh +├── 04_windows_installation/ # Windows one-click installer via WSL2 +│ ├── install-abacus.bat +│ ├── uninstall-abacus.bat +│ ├── provision.sh +│ └── README.md +└── 05_param_generation/ # Generate parameters (developers only) + ├── generate_d3_data.py # Generate DFT-D3 parameters from pinned s-dftd3 and mctc-lib package └── README.md ``` @@ -96,4 +99,4 @@ Run as administrator: - **generate_include_analysis.py** - Header file dependency depth analysis tool ### 04_windows_installation/ -- Windows one-click installer via WSL2 + conda-forge \ No newline at end of file +- Windows one-click installer via WSL2 + conda-forge From b997877e329261f27bb2e887495c2ed376182335 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Sun, 16 Aug 2026 16:55:00 +0800 Subject: [PATCH 5/5] Refactor vdW XC name normalization (consistent with what libdftd4 does) --- .../source_hamilt/module_vdw/CMakeLists.txt | 1 + .../module_vdw/test/vdw_test.cpp | 19 ++++++ .../module_vdw/test/vdwd3_evaluator_test.cpp | 19 ++++++ .../source_hamilt/module_vdw/vdw_xcname.cpp | 59 +++++++++++++++++++ source/source_hamilt/module_vdw/vdw_xcname.h | 30 ++++++++++ .../module_vdw/vdwd3_parameters.cpp | 33 ++++++----- source/source_hamilt/module_vdw/vdwd4.cpp | 3 +- 7 files changed, 147 insertions(+), 17 deletions(-) create mode 100644 source/source_hamilt/module_vdw/vdw_xcname.cpp create mode 100644 source/source_hamilt/module_vdw/vdw_xcname.h diff --git a/source/source_hamilt/module_vdw/CMakeLists.txt b/source/source_hamilt/module_vdw/CMakeLists.txt index 785fa61106b..e51299da04d 100644 --- a/source/source_hamilt/module_vdw/CMakeLists.txt +++ b/source/source_hamilt/module_vdw/CMakeLists.txt @@ -1,4 +1,5 @@ set(vdw_sources + vdw_xcname.cpp vdwd2_parameters.cpp vdwd2.cpp vdwd3_data.cpp diff --git a/source/source_hamilt/module_vdw/test/vdw_test.cpp b/source/source_hamilt/module_vdw/test/vdw_test.cpp index 995e8d0a731..938e83c7298 100644 --- a/source/source_hamilt/module_vdw/test/vdw_test.cpp +++ b/source/source_hamilt/module_vdw/test/vdw_test.cpp @@ -425,6 +425,15 @@ TEST_F(vdwd3Test, D30GetEnergy) EXPECT_NEAR(ene, -0.022043153033290883, 1E-10); } +TEST_F(vdwd3Test, D30LibxcFunctionalName) +{ + input.dft_functional = "XC_GGA_X_PBE+XC_GGA_C_PBE"; + + auto vdw_solver = vdw::make_vdw(ucell, input); + const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); + EXPECT_NEAR(result.energy, -0.022043153033290883, 1E-10); +} + TEST_F(vdwd3Test, D30GetForce) { auto vdw_solver = vdw::make_vdw(ucell, input); @@ -678,6 +687,16 @@ TEST_F(vdwd4Test, D4GetEnergy) EXPECT_NEAR(ene, -0.049988405722573105, 1E-10); } +TEST_F(vdwd4Test, D4LibxcFunctionalName) +{ + input.vdw_d4_xc = "default"; + input.dft_functional = "XC_GGA_X_PBE+XC_GGA_C_PBE"; + + auto vdw_solver = vdw::make_vdw(ucell, input); + const vdw::VdwResult result = vdw_solver->evaluate(vdw::VdwRequest(false, false)); + EXPECT_NEAR(result.energy, -0.049988405722573105, 1E-10); +} + TEST_F(vdwd4Test, D4GetEnergyForChargedSystem) { input.nelec = 7.0; diff --git a/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp b/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp index 6f0e520eadb..3a5d63650c9 100644 --- a/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp +++ b/source/source_hamilt/module_vdw/test/vdwd3_evaluator_test.cpp @@ -1,6 +1,7 @@ #include "source_hamilt/module_vdw/vdwd3_data.h" #include "source_hamilt/module_vdw/vdwd3_evaluator.h" #include "source_hamilt/module_vdw/vdwd3_parameters.h" +#include "source_hamilt/module_vdw/vdw_xcname.h" #include "gtest/gtest.h" @@ -204,6 +205,18 @@ Structure x23_acetic() } // namespace +TEST(VdwXcName, NormalizesAbacusAndLibxcSpellings) +{ + EXPECT_EQ(vdw::normalize_xc_name("PBE"), "pbe"); + EXPECT_EQ(vdw::normalize_xc_name(" XC_HYB_GGA_XC_PBEH "), "hyb_gga_xc_pbeh"); + EXPECT_EQ(vdw::normalize_xc_name("GGA_X_PBE+GGA_C_PBE"), + "gga_x_pbe:gga_c_pbe"); + EXPECT_EQ(vdw::normalize_xc_name("XC_GGA_X_PBE + XC_GGA_C_PBE"), + "gga_x_pbe:gga_c_pbe"); + EXPECT_EQ(vdw::normalize_xc_name("XC_GGA_X_PBE_R:XC_GGA_C_PBE"), + "gga_x_pbe_r:gga_c_pbe"); +} + TEST(D3Parameters, PbeAndLibxcAliases) { Parameters zero; @@ -236,6 +249,12 @@ TEST(D3Parameters, PbeAndLibxcAliases) EXPECT_EQ(canonical, "bop"); EXPECT_DOUBLE_EQ(rational.a1, 0.487); + ASSERT_TRUE(vdw::d3::lookup_parameters("XC_GGA_X_PBE_R+XC_GGA_C_PBE", + Damping::Rational, + rational, + canonical)); + EXPECT_EQ(canonical, "revpbe"); + // Legacy ABACUS LibXC spellings: the numerical parameter set is stored // under `wb97x` by s-dftd3, but only for the corresponding damping form. ASSERT_TRUE(vdw::d3::lookup_parameters("XC_HYB_GGA_XC_WB97X_V", diff --git a/source/source_hamilt/module_vdw/vdw_xcname.cpp b/source/source_hamilt/module_vdw/vdw_xcname.cpp new file mode 100644 index 00000000000..93b624949b8 --- /dev/null +++ b/source/source_hamilt/module_vdw/vdw_xcname.cpp @@ -0,0 +1,59 @@ +#include "vdw_xcname.h" + +#include +#include +#include + +namespace vdw +{ +namespace +{ + +std::string trim_ascii(const std::string& value) +{ + const auto first = std::find_if_not(value.begin(), value.end(), [](unsigned char character) { + return std::isspace(character) != 0; + }); + if (first == value.end()) + { + return std::string(); + } + + const auto last = std::find_if_not(value.rbegin(), value.rend(), [](unsigned char character) { + return std::isspace(character) != 0; + }).base(); + return std::string(first, last); +} + +std::string normalize_component(std::string value) +{ + value = trim_ascii(value); + std::transform(value.begin(), value.end(), value.begin(), [](unsigned char character) { + return static_cast(std::tolower(character)); + }); + + if (value.compare(0, 3, "xc_") == 0) + { + value.erase(0, 3); + } + return value; +} + +} // namespace + +std::string normalize_xc_name(const std::string& input) +{ + const std::size_t plus = input.find('+'); + const std::size_t colon = input.find(':'); + const std::size_t separator = plus != std::string::npos ? plus : colon; + + if (separator == std::string::npos) + { + return normalize_component(input); + } + + return normalize_component(input.substr(0, separator)) + ":" + + normalize_component(input.substr(separator + 1)); +} + +} // namespace vdw diff --git a/source/source_hamilt/module_vdw/vdw_xcname.h b/source/source_hamilt/module_vdw/vdw_xcname.h new file mode 100644 index 00000000000..865b77a5224 --- /dev/null +++ b/source/source_hamilt/module_vdw/vdw_xcname.h @@ -0,0 +1,30 @@ +#ifndef ABACUS_VDW_XCNAME_H +#define ABACUS_VDW_XCNAME_H + +#include + +namespace vdw +{ + +/** + * @brief Normalize an XC-functional spelling at the ABACUS/libXC boundary. + * + * This function intentionally performs syntax normalization only. It lowercases + * ASCII names, removes an optional leading "XC_" from each libXC component, + * trims surrounding whitespace, and writes two-component libXC functionals + * with ':' as the separator used by libdftd4. + * + * Examples: + * "PBE" -> "pbe" + * "XC_HYB_GGA_XC_PBEH" -> "hyb_gga_xc_pbeh" + * "GGA_X_PBE+GGA_C_PBE" -> "gga_x_pbe:gga_c_pbe" + * "XC_GGA_X_PBE+XC_GGA_C_PBE" -> "gga_x_pbe:gga_c_pbe" + * + * Semantic aliases (for example revPBE or damping-specific wB97X aliases) + * belong to the dispersion-model parameter layer rather than here. + */ +std::string normalize_xc_name(const std::string& input); + +} // namespace vdw + +#endif // ABACUS_VDW_XCNAME_H diff --git a/source/source_hamilt/module_vdw/vdwd3_parameters.cpp b/source/source_hamilt/module_vdw/vdwd3_parameters.cpp index 8cec917e53e..5f6a4bffbf1 100644 --- a/source/source_hamilt/module_vdw/vdwd3_parameters.cpp +++ b/source/source_hamilt/module_vdw/vdwd3_parameters.cpp @@ -1,4 +1,5 @@ #include "vdwd3_parameters.h" +#include "vdw_xcname.h" #include #include @@ -72,9 +73,9 @@ std::string libxc_component(const std::string& component, const std::string& mar std::string canonicalize_libxc_pair(const std::string& input) { - const std::size_t plus = input.find('+'); - std::string first = input.substr(0, plus); - std::string second = input.substr(plus + 1); + const std::size_t separator = input.find(':'); + std::string first = input.substr(0, separator); + std::string second = input.substr(separator + 1); const std::string first_lower = lower_ascii(first); if (first_lower.find("_c_") != std::string::npos) { @@ -92,14 +93,14 @@ std::string canonicalize_libxc_pair(const std::string& input) // libxc_component(). Only mixed exchange/correlation names need an // explicit mapping; identical component names are handled above. static const std::map special = { - {"b88+lyp", "blyp"}, {"b88+p86", "bp86"}, - {"b88+pbe", "bpbe"}, {"pber+pbe", "revpbe"}, - {"rpbe+pbe", "rpbe"}, {"optx+lyp", "olyp"}, - {"mpw91+pw91", "mpwpw"}, {"ms2+regtpss", "ms2"}, - {"ms2h+regtpss", "ms2h"}, {"pbe+oppbe", "pbeop"}, - {"b88+opb88", "bop"}, + {"b88:p86", "bp86"}, {"b88:lyp", "blyp"}, + {"b88:pbe", "bpbe"}, {"pber:pbe", "revpbe"}, + {"rpbe:pbe", "rpbe"}, {"optx:lyp", "olyp"}, + {"mpw91:pw91", "mpwpw"}, {"ms2:regtpss", "ms2"}, + {"ms2h:regtpss", "ms2h"}, {"pbe:oppbe", "pbeop"}, + {"b88:opb88", "bop"}, }; - const auto found = special.find(exchange + "+" + correlation); + const auto found = special.find(exchange + ":" + correlation); return found == special.end() ? std::string() : found->second; } @@ -107,10 +108,11 @@ std::string canonicalize_libxc_pair(const std::string& input) std::string canonicalize_method_name(const std::string& input) { + const std::string xc_name = normalize_xc_name(input); std::string canonical; - if (input.find('+') != std::string::npos) + if (xc_name.find(':') != std::string::npos) { - const std::string pair = canonicalize_libxc_pair(input); + const std::string pair = canonicalize_libxc_pair(xc_name); if (!pair.empty()) { canonical = pair; @@ -119,10 +121,9 @@ std::string canonicalize_method_name(const std::string& input) if (canonical.empty()) { - const std::string lower = lower_ascii(input); - const std::size_t xc = lower.find("_xc_"); - canonical = xc == std::string::npos ? normalized(input) - : normalized(input.substr(xc + 4)); + const std::size_t xc = xc_name.find("_xc_"); + canonical = xc == std::string::npos ? normalized(xc_name) + : normalized(xc_name.substr(xc + 4)); } // ABACUS calls its HSE06 implementation "HSE" in user input and diff --git a/source/source_hamilt/module_vdw/vdwd4.cpp b/source/source_hamilt/module_vdw/vdwd4.cpp index 6acc5c76bb5..7850387d6df 100644 --- a/source/source_hamilt/module_vdw/vdwd4.cpp +++ b/source/source_hamilt/module_vdw/vdwd4.cpp @@ -1,4 +1,5 @@ #include "vdwd4.h" +#include "vdw_xcname.h" #include "source_base/constants.h" #include "source_base/element_name.h" @@ -81,7 +82,7 @@ double cutoff_to_bohr(const std::string& value, const std::string& unit) } // namespace Vdwd4::Vdwd4(const UnitCell& unit_in, const std::string& xc_name, const Input_para& input) - : Vdw(unit_in), xc_name_(to_lower(xc_name)), model_name_(to_lower(input.vdw_d4_model)) + : Vdw(unit_in), xc_name_(normalize_xc_name(xc_name)), model_name_(to_lower(input.vdw_d4_model)) { cutoff_disp2_ = cutoff_to_bohr(input.vdw_cutoff_radius, input.vdw_radius_unit); cutoff_disp3_ = std::min(40.0, cutoff_disp2_);