diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 20f8b0f4..c06de48a 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -14,39 +14,48 @@ jobs: cfg: - label: L-Gnu runs-on: ubuntu-latest + torch: OFF python-version: "3.10" blas: MKL build_type: Release cmargs: > + -D TORCH_SWITCH=OFF + -D BUILD_SHARED_LIBS=ON + -D LIBEFP_ENABLE_OPENMP=ON + pytest-marker-expr: "test" # i.e., all + + - label: L-Torch + runs-on: ubuntu-latest + torch: ON + python-version: "3.10" + blas: MKL + build_type: Release + cmargs: > + -D TORCH_SWITCH=ON -D BUILD_SHARED_LIBS=ON -D LIBEFP_ENABLE_OPENMP=ON - # uncomment the following two options to look for possible memory-related bugs in openmp - # however, the tests will take ~10 times longer - #-D CMAKE_C_FLAGS="-fsanitize=thread -g" - #-D CMAKE_EXE_LINKER_FLAGS="-fsanitize=thread" pytest-marker-expr: "test" # i.e., all - label: L-Gnu runs-on: ubuntu-latest + torch: OFF python-version: "3.10" blas: OBL build_type: Release cmargs: > + -D TORCH_SWITCH=OFF -D BUILD_SHARED_LIBS=ON -D LIBEFP_ENABLE_OPENMP=ON - # uncomment the following two options to look for possible memory-related bugs in openmp - # however, the tests will take ~10 times longer - # this workflow was crashing with these options in pytests due to conflict of TSan and libgomp - #-D CMAKE_C_FLAGS="-fsanitize=thread -g" - #-D CMAKE_EXE_LINKER_FLAGS="-fsanitize=thread" pytest-marker-expr: "test" - label: L-Intel runs-on: ubuntu-latest + torch: OFF python-version: "3.10" blas: MKL build_type: Release cmargs: > + -D TORCH_SWITCH=OFF -D CMAKE_C_COMPILER=icx -D CMAKE_CXX_COMPILER=icpx -D CMAKE_C_FLAGS="--gcc-toolchain=${CONDA_PREFIX} --sysroot=${CONDA_PREFIX}/${HOST}/sysroot -target ${HOST}" @@ -56,35 +65,37 @@ jobs: pytest-marker-expr: "not dict_5" # the forced fail fails? - label: M-Clang - # NaNs in tests on macos-latest (macos-12) - #runs-on: macos-13 runs-on: macos-latest + torch: OFF python-version: "3.10" blas: OBL build_type: Release cmargs: > + -D TORCH_SWITCH=OFF -D BUILD_SHARED_LIBS=ON -D LIBEFP_ENABLE_OPENMP=ON pytest-marker-expr: "test" - label: M-Clang - # NaNs in tests on macos-latest (macos-12) - #runs-on: macos-13 runs-on: macos-15-intel + torch: OFF python-version: "3.10" blas: ACC build_type: Release cmargs: > + -D TORCH_SWITCH=OFF -D BUILD_SHARED_LIBS=ON -D LIBEFP_ENABLE_OPENMP=ON pytest-marker-expr: "test" - label: W-MinGW runs-on: windows-latest + torch: OFF python-version: "3.10" blas: MKL build_type: Release cmargs: > + -D TORCH_SWITCH=OFF -D CMAKE_C_COMPILER="gcc.exe" -D CMAKE_CXX_COMPILER="g++.exe" -D CMAKE_Fortran_COMPILER="gfortran.exe" @@ -130,6 +141,10 @@ jobs: if [[ "${{ matrix.cfg.label }}" == "L-Intel" ]]; then sed -i "s/#- dpcpp_linux-64/- dpcpp_linux-64/g" export.yaml fi + if [[ "${{ matrix.cfg.torch }}" == "ON" ]]; then + # Append pytorch-cpu to the end of the dependencies list + sed -i "/dependencies:/a \ - pytorch-cpu" export.yaml + fi fi if [[ "${{ runner.os }}" == "macOS" ]]; then : @@ -157,6 +172,12 @@ jobs: # sed -E -i.bak "s;;;g" export.yaml cat export.yaml + - name: Install LibTorch + run: | + if [[ "${{ matrix.cfg.torch }}" == "ON" ]]; then + sed -i "/dependencies:/a \ - pytorch-cpu" export.yaml + fi + - name: Install dependencies uses: conda-incubator/setup-miniconda@v3 with: @@ -165,7 +186,7 @@ jobs: python-version: ${{ matrix.cfg.python-version }} channels: conda-forge conda-remove-defaults: true - + - name: Environment Information run: | conda info diff --git a/CMakeLists.txt b/CMakeLists.txt index 94a71967..6f12dbfc 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,24 +1,11 @@ +#message(STATUS ">>> DEBUG: CMake is reading the top-level file") + cmake_minimum_required(VERSION 3.16) if (POLICY CMP0135) cmake_policy(SET CMP0135 NEW) endif () # extract project version from source - -if(NOT DEFINED torch_switch) - if(DEFINED ENV{TORCH_SWITCH}) - set(torch_switch $ENV{TORCH_SWITCH}) - else() - set(torch_switch OFF) - endif() -endif() - -option(torch_switch "Enable Torch library integration" ${TORCH_SWITCH}) - -if(torch_switch) - add_definitions(-DTORCH_SWITCH) -endif() - file(STRINGS "src/efp.h" _src_efp_h REGEX "LIBEFP_VERSION_STRING") if (${_src_efp_h} MATCHES "^#define LIBEFP_VERSION_STRING \"(.*)\"$") @@ -36,6 +23,50 @@ project( #set(CMAKE_INSTALL_PREFIX "${LIBEFP_DIR}" CACHE PATH "Installation directory") #set(CMAKE_INSTALL_LIBDIR "lib") +################# TORCH ##################################################### + +if(NOT DEFINED TORCH_SWITCH) + if(DEFINED ENV{TORCH_SWITCH}) + set(TORCH_SWITCH $ENV{TORCH_SWITCH}) + else() + set(TORCH_SWITCH OFF) + endif() +endif() + +option(TORCH_SWITCH "Enable Torch library integration" ${TORCH_SWITCH}) + +#option(TORCH_SWITCH "Enable Torch library integration" ON) + +if(TORCH_SWITCH) + # Tell CMake to go find LibTorch + # (It will look in CMAKE_PREFIX_PATH, which points to your local folder or Conda) + find_package(Torch REQUIRED) + + # Define your internal project paths + # Use CMAKE_CURRENT_SOURCE_DIR so it's always relative to where the code is + set(TORCHANI_DIR "${CMAKE_CURRENT_SOURCE_DIR}/efpmd/torch") + + # Use the variables + add_definitions(-DTORCH_SWITCH) + + # These variables were created by find_package(Torch) + include_directories(${TORCH_INCLUDE_DIRS}) + + # This is your internal directory + include_directories(${TORCHANI_DIR}) + + # Link to the target + # Use the variable created by find_package(Torch) + # target_link_libraries(efp PRIVATE ${TORCH_LIBRARIES}) + + message(STATUS "Compiling with Torch functionality") + message(STATUS "Torch found: ${TORCH_FOUND}") + message(STATUS "Torch Include Dirs: ${TORCH_INCLUDE_DIRS}") +else() + message(STATUS "Compiling without Torch functionality") +endif() + + ### LVS needs this on MacOS silicon set(CMAKE_CXX_STANDARD 17) @@ -59,6 +90,7 @@ if (NOT DEFINED ${efp}_IS_TOP_LEVEL) set(${efp}_IS_TOP_LEVEL ${PROJECT_IS_TOP_LEVEL}) endif () + ################################### Options #################################### include(psi4OptionsTools) if (${efp}_IS_TOP_LEVEL) @@ -232,8 +264,15 @@ install(FILES fraglib/makefp.inp install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/fraglib DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp}) -#install(DIRECTORY ${PROJECT_SOURCE_DIR}/nnlib -# DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp}) +if (TORCH_SWITCH) + message(STATUS "Copying nnlib potentials to CMAKE_INSTALL_DATADIR/libefp directory...") + message(STATUS "CMAKE_BINARY_DIR is ${CMAKE_BINARY_DIR}") + message(STATUS "CMAKE_INSTALL_DATADIR is ${CMAKE_INSTALL_DATADIR}") + file(COPY ${PROJECT_SOURCE_DIR}/nnlib + DESTINATION ${CMAKE_BINARY_DIR}) + install(DIRECTORY ${PROJECT_SOURCE_DIR}/nnlib + DESTINATION ${CMAKE_INSTALL_DATADIR}/${efp}) +endif() # headers NOT namespace protected install(FILES ${src_prefix}/efp.h diff --git a/compile.sh b/compile.sh index daf8769e..80fe8f30 100755 --- a/compile.sh +++ b/compile.sh @@ -1,19 +1,16 @@ #!/bin/csh rm -rf build +rm -rf installed mkdir build if ( "$TORCH_SWITCH" == "ON" ) then - echo "Building with Torch integration..." - echo "TORCH_DIR = ${TORCH_INSTALLED_DIR}" - cd build setenv TORCH_CXX_FLAGS "-D_GLIBCXX_USE_CXX11_ABI=0" - cmake -DCMAKE_INSTALL_PREFIX=${INSTALLATION_DIR} -DCMAKE_PREFIX_PATH=${TORCH_INSTALLED_DIR} -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON .. - #cmake -DCMAKE_PREFIX_PATH=${TORCH_INSTALLED_DIR} -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON .. - make VERBOSE=1 + cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${INSTALLATION_DIR} + cd build + make VERBOSE=1 make install else - echo "Building without Torch integration..." cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=${INSTALLATION_DIR} cd build make VERBOSE=1 diff --git a/efpmd/CMakeLists.txt b/efpmd/CMakeLists.txt index 80cf5393..810abfcc 100644 --- a/efpmd/CMakeLists.txt +++ b/efpmd/CMakeLists.txt @@ -1,16 +1,14 @@ -if(NOT DEFINED torch_switch) - if(DEFINED ENV{TORCH_SWITCH}) - set(torch_switch $ENV{TORCH_SWITCH}) - else() - set(torch_switch OFF) - endif() -endif() +option(TORCH_SWITCH "Enable Torch library integration" ${TORCH_SWITCH}) -option(torch_switch "Enable Torch library integration" ${TORCH_SWITCH}) +if(TORCH_SWITCH) + add_library(ctorch OBJECT torch/c_libtorch.cc) +endif() -if(torch_switch) - add_definitions(-DTORCH_SWITCH) +if(TORCH_SWITCH) + message("TORCH_INSTALL_PREFIX = ${TORCH_INSTALL_PREFIX}") + message("TORCH_LIBRARIES = ${TORCH_LIBRARIES}") + message("TORCH_INCLUDE_DIRS = ${TORCH_INCLUDE_DIRS}") endif() add_library( @@ -28,12 +26,7 @@ add_library( libopt/timer.f ) -if(torch_switch) - find_package(Torch REQUIRED) - add_library(ctorch OBJECT torch/c_libtorch.cc) -endif() - -if(torch_switch) +if(TORCH_SWITCH) message(STATUS "Torch integration enabled.") add_executable( efpmd @@ -74,16 +67,6 @@ else() ) endif() -#set(TORCH_INCLUDE_DIRS "/depot/lslipche/data/skp/libtorch/include/;/depot/lslipche/data/skp/libtorch/include/torch/csrc/api/include") - -set(TORCH_INCLUDE_DIRS "$ENV{LIBTORCH_INCLUDE_DIRS}" CACHE PATH "Torch include directories") - -if(torch_switch) - message("TORCH_INSTALL_PREFIX = ${TORCH_INSTALL_PREFIX}") - message("TORCH_LIBRARIES = ${TORCH_LIBRARIES}") - message("TORCH_INCLUDE_DIRS = ${TORCH_INCLUDE_DIRS}") -endif() - #CXX_STANDARD 14 set_target_properties(efpmd PROPERTIES @@ -91,7 +74,7 @@ set_target_properties(efpmd PROPERTIES CXX_STANDARD_REQUIRED YES ) -if(torch_switch) +if(TORCH_SWITCH) target_include_directories( ctorch PRIVATE @@ -99,7 +82,7 @@ if(torch_switch) ) endif() -if(torch_switch) +if(TORCH_SWITCH) target_include_directories( efpmd PRIVATE @@ -119,7 +102,7 @@ else() ) endif() -if(torch_switch) +if(TORCH_SWITCH) target_link_libraries( ctorch PUBLIC @@ -127,7 +110,7 @@ if(torch_switch) ) endif() -if(torch_switch) +if(TORCH_SWITCH) target_link_libraries( efpmd PUBLIC @@ -149,15 +132,14 @@ else() ) endif() - target_compile_definitions( efpmd PRIVATE $ $ $ -# $ - ) + $ +) add_executable(${efp}::efpmd ALIAS efpmd) diff --git a/efpmd/src/common.c b/efpmd/src/common.c index fd899c8a..84335849 100644 --- a/efpmd/src/common.c +++ b/efpmd/src/common.c @@ -108,7 +108,7 @@ void print_geometry(struct efp *efp) size_t n_atoms; check_fail(efp_get_frag_atom_count(efp, i, &n_atoms)); - struct efp_atom atoms[n_atoms]; + struct efp_atom *atoms = xcalloc(n_atoms, sizeof(struct efp_atom)); check_fail(efp_get_frag_atoms(efp, i, n_atoms, atoms)); for (size_t a = 0; a < n_atoms; a++) { @@ -118,13 +118,14 @@ void print_geometry(struct efp *efp) msg("%-16s %12.6lf %12.6lf %12.6lf\n", atoms[a].label, x, y, z); } + free(atoms); } size_t n_charges; check_fail(efp_get_point_charge_count(efp, &n_charges)); if (n_charges > 0) { - double xyz[3 * n_charges]; + double *xyz = xcalloc(3 * n_charges, sizeof(double)); check_fail(efp_get_point_charge_coordinates(efp, xyz)); for (size_t i = 0; i < n_charges; i++) { @@ -136,6 +137,7 @@ void print_geometry(struct efp *efp) snprintf(label, sizeof(label), "Q%04zu", i + 1); msg("%-16s %12.6lf %12.6lf %12.6lf\n", label, x, y, z); } + free(xyz); } msg("\n\n"); @@ -185,7 +187,7 @@ void print_geometry_pbc(struct efp *efp, int ligand) size_t n_atoms; check_fail(efp_get_frag_atom_count(efp, i, &n_atoms)); - struct efp_atom atoms[n_atoms]; + struct efp_atom *atoms = xcalloc(n_atoms, sizeof(struct efp_atom)); check_fail(efp_get_frag_atoms(efp, i, n_atoms, atoms)); for (size_t a = 0; a < n_atoms; a++) { @@ -195,6 +197,7 @@ void print_geometry_pbc(struct efp *efp, int ligand) msg("%-16s %12.6lf %12.6lf %12.6lf\n", atoms[a].label, x, y, z); } + free(atoms); } msg("\n\n"); @@ -361,7 +364,7 @@ void print_pair_energy(struct state *state) { error("Ligand index is out of bound"); check_fail(efp_get_frag_name(state->efp, ligand_index, sizeof(ligand),ligand)); check_fail(efp_get_frag_atom_count(state->efp, ligand_index, &lig_atoms)); - struct efp_atom latoms[lig_atoms]; + struct efp_atom *latoms = xcalloc(lig_atoms, sizeof(struct efp_atom)); check_fail(efp_get_frag_atoms(state->efp, ligand_index, lig_atoms, latoms)); char frag_name[32]; @@ -372,7 +375,7 @@ void print_pair_energy(struct state *state) { check_fail(efp_get_frag_name(state->efp, i, sizeof(frag_name),frag_name)); check_fail(efp_get_frag_atom_count(state->efp, i, &frag_atoms)); - struct efp_atom atoms[frag_atoms]; + struct efp_atom *atoms = xcalloc(frag_atoms, sizeof(struct efp_atom)); check_fail(efp_get_frag_atoms(state->efp, i, frag_atoms, atoms)); msg(" PAIRWISE ENERGY BETWEEN FRAGMENT %zu (%s) AND LIGAND %zu (%s) \n", i, frag_name, ligand_index, ligand); @@ -392,8 +395,10 @@ void print_pair_energy(struct state *state) { double z = latoms[a].z * BOHR_RADIUS; msg(" %-16s %12.6lf %12.6lf %12.6lf\n", latoms[a].label, x, y, z); } - msg("\n"); + free(atoms); + + msg("\n"); msg(" PAIRWISE ENERGY COMPONENTS (ATOMIC UNITS)\n"); msg("%40s %16.10lf\n", "PAIRWISE ELECTROSTATIC ENERGY", energies[i].electrostatic); msg("%40s %16.10lf\n", "PAIRWISE POLARIZATION ENERGY", energies[i].polarization); @@ -416,6 +421,7 @@ void print_pair_energy(struct state *state) { lattice_energy[5] = lattice_energy[5] + energies[i].total; } free(energies); + free(latoms); msg(" LATTICE ENERGY COMPONENTS (ATOMIC UNITS)\n"); msg("%40s %16.10lf\n", "LATTICE ELECTROSTATIC ENERGY", lattice_energy[0]); diff --git a/efpmd/src/common.h b/efpmd/src/common.h index 047372ac..b1dce86d 100644 --- a/efpmd/src/common.h +++ b/efpmd/src/common.h @@ -63,7 +63,8 @@ enum run_type { RUN_TYPE_ELPOT, RUN_TYPE_FRAG_ELPOT, RUN_TYPE_GTEST, - RUN_TYPE_ETEST + RUN_TYPE_ETEST, + RUN_TYPE_OPTTEST }; enum ensemble_type { diff --git a/efpmd/src/gtest.c b/efpmd/src/gtest.c index fb102b4b..27f2af43 100644 --- a/efpmd/src/gtest.c +++ b/efpmd/src/gtest.c @@ -31,6 +31,8 @@ #endif void sim_gtest(struct state *state); +void sim_etest(struct state *state); +void sim_opt(struct state *state); static void test_vec(char label, size_t idx, double tol, const double *agrad, const double *ngrad) @@ -401,3 +403,14 @@ void sim_etest(struct state *state) msg("ENERGY TEST JOB COMPLETED SUCCESSFULLY\n"); } + +void sim_opttest(struct state *state) +{ + msg("GEOMETRY OPTIMIZATION TEST JOB\n\n\n"); + + sim_opt(state); + msg("\n"); + test_energy(state); + + msg("GEOMETRY OPTIMIZATION TEST JOB COMPLETED SUCCESSFULLY\n"); +} diff --git a/efpmd/src/main.c b/efpmd/src/main.c index f7e3f0c3..7b23ccd7 100644 --- a/efpmd/src/main.c +++ b/efpmd/src/main.c @@ -48,7 +48,8 @@ void sim_elpot(struct state *); void sim_frag_elpot(struct state *); void sim_gtest(struct state *); void sim_etest(struct state *); -// void test_nnp7(); +void sim_opttest(struct state *); + #define USAGE_STRING \ "usage: efpmd [-d | -v | -h | input]\n" \ @@ -70,7 +71,8 @@ static struct cfg *make_cfg(void) "elpot\n" "frag_elpot\n" "gtest\n" - "etest\n", + "etest\n" + "opttest\n", (int []) { RUN_TYPE_SP, RUN_TYPE_GRAD, RUN_TYPE_HESS, @@ -80,7 +82,8 @@ static struct cfg *make_cfg(void) RUN_TYPE_ELPOT, RUN_TYPE_FRAG_ELPOT, RUN_TYPE_GTEST, - RUN_TYPE_ETEST}); + RUN_TYPE_ETEST, + RUN_TYPE_OPTTEST}); cfg_add_enum(cfg, "coord", EFP_COORD_TYPE_POINTS, "xyzabc\n" @@ -228,6 +231,8 @@ static sim_fn_t get_sim_fn(enum run_type run_type) return sim_gtest; case RUN_TYPE_ETEST: return sim_etest; + case RUN_TYPE_OPTTEST: + return sim_opttest; } assert(0); } diff --git a/efpmd/src/opt.c b/efpmd/src/opt.c index 08b6ced6..db80d340 100644 --- a/efpmd/src/opt.c +++ b/efpmd/src/opt.c @@ -391,3 +391,4 @@ void sim_opt(struct state *state) msg("ENERGY MINIMIZATION JOB COMPLETED SUCCESSFULLY\n"); } + diff --git a/efpmd/src/torch.c b/efpmd/src/torch.c index 7a592c41..e25af5e2 100644 --- a/efpmd/src/torch.c +++ b/efpmd/src/torch.c @@ -94,6 +94,9 @@ void torch_set_atom_species(struct torch *torch, const int *atom_z) { memcpy(torch->atom_types, atom_z, (torch->natoms) * sizeof(int)); } + + +/* void torch_custom_compute(struct torch *torch, int print) { size_t n_atoms = torch->natoms; @@ -176,7 +179,83 @@ void torch_custom_compute(struct torch *torch, int print) { free(elecpots_data); } +*/ + +void torch_custom_compute(struct torch *torch, int print) { + + size_t n_atoms = torch->natoms; + double *gradients, *forces; + double *frag_coord; + double *elecpots_data; + double custom_energy; + + elecpots_data = xcalloc(n_atoms, sizeof(double)); + gradients = xcalloc(n_atoms * 3, sizeof(double)); + forces = xcalloc(n_atoms * 3, sizeof(double)); + frag_coord = xcalloc(n_atoms * 3, sizeof(double)); + + for (size_t i=0; iatom_coords[i*3] * BOHR_RADIUS; + frag_coord[i*3+1] = torch->atom_coords[i*3+1] * BOHR_RADIUS; + frag_coord[i*3+2] = torch->atom_coords[i*3+2] * BOHR_RADIUS; + elecpots_data[i] = torch->elpot[i]; + } + + int atomic_num[n_atoms]; + for (size_t i=0; iatom_types[i]; + } + + int64_t frag_species[n_atoms]; + atomic_number_to_species(atomic_num, frag_species, n_atoms); + + if (print > 0) { + printf("=============TORCH ELPOT=============\n"); + for (size_t j = 0; j < n_atoms; j++) { + printf("%2d %12.6f\n",torch->atom_types[j], elecpots_data[j]); + } + printf("====================================\n"); + } + + + get_custom_energy_grad_wrapper(torch->ani_model, frag_coord, frag_species, elecpots_data, n_atoms, &custom_energy, gradients, forces, print); + + torch->energy = custom_energy; + if (print > 1) { + printf("Gradients:\n"); + for (int i = 0; i < n_atoms; ++i) { + for (int j = 0; j < 3; ++j) { + printf("%f\t", gradients[i * 3 + j]); + } + printf("\n"); + } + + printf("Forces:\n"); + for (int i = 0; i < n_atoms; ++i) { + for (int j = 0; j < 3; ++j) { + printf("%f\t", forces[i * 3 + j]); + } + printf("\n"); + } + } + + double *tG_double = xcalloc(3 * n_atoms, sizeof(double)); + + for (int i = 0; i < 3 * n_atoms; i++) { + tG_double[i] = (double)(gradients[i] * BOHR_RADIUS); + } + + memcpy(torch->grad, tG_double, (3 * n_atoms) * sizeof(double)); // Atomistic gradient for the EFP-ML fragment + + torch_print(torch); + free(gradients); + free(forces); + free(frag_coord); + free(tG_double); + free(elecpots_data); + +} void atomic_number_to_species(const int* atomic_num, int64_t* frag_species, size_t n_atoms) { @@ -203,7 +282,6 @@ void atomic_number_to_species(const int* atomic_num, int64_t* frag_species, size } } -// SKP's torch version void torch_compute(struct torch *torch, const char* nn_path, int print) { size_t n_atoms = torch->natoms; diff --git a/efpmd/torch/ANIModel.h b/efpmd/torch/ANIModel.h index 8b52fca1..eb8a158e 100644 --- a/efpmd/torch/ANIModel.h +++ b/efpmd/torch/ANIModel.h @@ -9,17 +9,15 @@ class ANIModel { public: - //ANIModel() = default; ANIModel() {} // {printf("\nANIModel() Constructor\n");} ~ANIModel() {} // {printf("\nANIModel() Destructor\n");} void load_model(int model_type, const std::string &nn_path); void load_custom_model(const std::string &aev_name, const std::string &model_name, const std::string &nn_path); - //void get_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& species, float* atomic_energies, float* gradients, float* forces, int num_atoms); void get_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& species, double* total_energy, float* gradients, float* forces, int num_atoms, int print); - void get_custom_energy_grad(float* coordinates_data, int64_t* species_data, float* elecpots_data, int num_atoms, double* custom_energy, float* cus_grads, float* cus_forces, int print); - //void get_custom_energy_grad(float* coordinates_data, int64_t* species_data, float* elecpots_data, int num_atoms, float* custom_energy, float* cus_grads, float* cus_forces); + void get_custom_energy_grad(double* coordinates_data, int64_t* species_data, double* elecpots_data, int num_atoms, double* custom_energy, double* cus_grads, double* cus_forces, int print); private: torch::jit::Module module; + torch::jit::Module model_ANI1x; torch::jit::Module aev_computer; }; diff --git a/efpmd/torch/CMakeLists.txt b/efpmd/torch/CMakeLists.txt index 3200e58b..f04a5d09 100644 --- a/efpmd/torch/CMakeLists.txt +++ b/efpmd/torch/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.13) project(ctorch C CXX) -find_package(Torch REQUIRED) +#find_package(Torch REQUIRED) add_library(ctorch SHARED c_libtorch.cc) diff --git a/efpmd/torch/c_libtorch.cc b/efpmd/torch/c_libtorch.cc index af42def4..5c0987b2 100644 --- a/efpmd/torch/c_libtorch.cc +++ b/efpmd/torch/c_libtorch.cc @@ -37,11 +37,14 @@ void ANIModel::load_model(int model_type, const std::string &nn_path) { } void ANIModel::load_custom_model(const std::string &aev_name, const std::string &model_name, const std::string &nn_path) { - aev_computer = torch::jit::load(nn_path + aev_name); + const std::string model_unshifted = "ani1x_scripted_shifted.pt"; + aev_computer = torch::jit::load(nn_path + aev_name); module = torch::jit::load(nn_path + model_name); + model_ANI1x = torch::jit::load(nn_path + model_unshifted); std::cout << "AEV loaded from: " << nn_path + aev_name << std::endl; - std::cout << "Custom model loaded from: " << nn_path + model_name << "\n" << std::endl; -} + std::cout << "Custom model loaded from: " << nn_path + model_name << std::endl; + std::cout << "Unshifted model loaded from: " << nn_path + model_unshifted << "\n" << std::endl; +} // using back propagation double energy @@ -81,45 +84,7 @@ void ANIModel::get_energy_grad(const torch::Tensor& coordinates, coordinates.grad().zero_(); } -/* -// using back propagation float energy -void ANIModel::get_energy_grad(const torch::Tensor& coordinates, - const torch::Tensor& species, - float* atomic_energies, - float* gradients, - float* forces, - int num_atoms) { - std::vector inputs; - inputs.push_back(std::make_tuple(species, coordinates)); - - auto output = module.forward(inputs).toTuple(); - at::Tensor energy_tensor = output->elements()[1].toTensor(); - - auto energy = energy_tensor.item(); - energy_tensor.backward(torch::ones_like(energy_tensor)); - - auto gradient = coordinates.grad(); - - if (!gradient.defined() || gradient.numel() == 0) { - std::cerr << "Error: Gradient is not defined or empty." << std::endl; - return; - } - - auto force = -gradient; - auto atomic_energies_tensor = module.get_method("atomic_energies")(inputs).toTuple()->elements()[1].toTensor(); - - std::cout << "=========TESTING FOR OBJECT BASED MODEL LOADING ===============" << std::endl; - std::cout << " Energy: " << energy << std::endl; - std::cout << " Force: " << force << std::endl; - - memcpy(atomic_energies, atomic_energies_tensor.data_ptr(), atomic_energies_tensor.numel() * sizeof(float)); - memcpy(gradients, gradient.data_ptr(), gradient.numel() * sizeof(float)); - memcpy(forces, force.data_ptr(), force.numel() * sizeof(float)); - coordinates.grad().zero_(); -} -*/ - -// using autograd +// using autograd /* void ANIModel::get_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& species, @@ -144,7 +109,7 @@ void ANIModel::get_energy_grad(const torch::Tensor& coordinates, // Force calcn torch::Tensor force = -gradient; - + auto atomic_energies_tensor = module.get_method("atomic_energies")(inputs).toTuple()->elements()[1].toTensor(); std::cout << "=========TESTING FOR OBJECT BASED MODEL LOADING ===============" << std::endl; @@ -158,66 +123,83 @@ void ANIModel::get_energy_grad(const torch::Tensor& coordinates, } */ -void ANIModel::get_custom_energy_grad(float* coordinates_data, int64_t* species_data, float* elecpots_data, int num_atoms, double* custom_energy, float* cus_grads, float* cus_forces, int print) { +void ANIModel::get_custom_energy_grad(double* coordinates_data, int64_t* species_data, double* elecpots_data, int num_atoms, double* custom_energy, double* cus_grads, double* cus_forces, int print) { - torch::Tensor coordinates = torch::from_blob(coordinates_data, {1, num_atoms, 3}, torch::kFloat32).clone().set_requires_grad(true); + torch::Tensor coordinates = torch::from_blob(coordinates_data, {1, num_atoms, 3}, torch::kDouble).clone().set_requires_grad(true); torch::Tensor species = torch::from_blob(species_data, {1, num_atoms}, torch::kInt64).clone(); - torch::Tensor elecpots = torch::from_blob(elecpots_data, {1, num_atoms}, torch::kFloat32).clone(); - - coordinates = coordinates.contiguous(); - - std::map ani1x_sae_dict_byIdx = { - {0, -0.60095298}, // H - {1, -38.08316124}, // C - {2, -54.7077577}, // N - {3, -75.19446356} // O - }; + torch::Tensor elecpots = torch::from_blob(elecpots_data, {1, num_atoms}, torch::kDouble).clone(); + module.to(torch::kDouble); + + std::map atom_to_species = { + {0, 1}, // H + {1, 6}, // C + {2, 7}, // N + {3, 8} // O + }; + + torch::Tensor species2 = species.clone(); // Start with the same shape + auto species_accessor = species.accessor(); + auto species2_accessor = species2.accessor(); + + for (int64_t i = 0; i < species.size(1); ++i) { + int64_t atom_type = species_accessor[0][i]; + if (atom_to_species.find(atom_type) != atom_to_species.end()) { + species2_accessor[0][i] = atom_to_species[atom_type]; + } else { + throw std::runtime_error("Unrecognized atom type in species tensor!"); + } + } + //std::cout << "Mapped species2 tensor: " << species2 << std::endl; - double shift = 0.0; - for (int i = 0; i < species.size(1); ++i) { - int atom_type = species[0][i].item(); - shift += ani1x_sae_dict_byIdx[atom_type]; - } + coordinates = coordinates.contiguous(); auto aev_input = std::make_tuple(species, coordinates); auto aev_output = aev_computer.forward({aev_input}).toTuple(); torch::Tensor aevs = aev_output->elements()[1].toTensor(); // Get AEV output torch::Tensor aep = torch::cat({aevs, elecpots.unsqueeze(-1)}, -1); - auto model_input = std::make_tuple(species, aep); auto energy_output = module.forward({model_input}).toTuple(); + auto energy_unshifted = energy_output->elements()[1].toTensor(); //c - torch::Tensor energy_unshifted = energy_output->elements()[1].toTensor(); //c - torch::Tensor energy_shifted = energy_unshifted + shift; //c + //torch::jit::Module model_ANI1x = torch::jit::load("/depot/lslipche/data/skp/libtorch/ani1x_scripted_shifted.pt"); + //torch::jit::Module model_ANI1x = torch::jit::load("../../nnlib/ani1x_scripted_shifted.pt"); - if (print > 2) { - std::cout << "Energy (unshifted): " << energy_unshifted.item() << std::endl; //c - std::cout << std::fixed << std::setprecision(12) << "Energy (shifted): " << energy_shifted.item() << std::endl; //c - } + std::vector inputs = {species2, coordinates}; + torch::Tensor energy = model_ANI1x.forward(inputs).toTensor(); + if (print > 0) std::cout << "Energy: " << energy << std::endl; + auto energy_tensor = energy; - std::vector gradients = torch::autograd::grad({energy_shifted}, {coordinates}); - torch::Tensor derivative = gradients[0]; + if (print > 0) std::cout << std::fixed << std::setprecision(12) << "Shift energy: " << energy_tensor.item() << std::endl; + auto energy_shifted = energy_unshifted + energy_tensor; + + if (print > 0) std::cout << "Energy (unshifted): " << energy_unshifted.item() << std::endl; //c + if (print > 0) std::cout << std::fixed << std::setprecision(12) << "Energy (shifted): " << energy_shifted.item() << std::endl; //c + + auto shifted_gradients_vec = torch::autograd::grad({energy_shifted}, {coordinates}, {}, true, false); + torch::Tensor derivative = shifted_gradients_vec[0]; torch::Tensor force = -derivative; - if (print > 2) { + if (print > 0) { std::cout << "Force: " << force << std::endl; //c } - memcpy(cus_grads, derivative.data_ptr(), derivative.numel() * sizeof(float)); - memcpy(cus_forces, force.data_ptr(), force.numel() * sizeof(float)); + memcpy(cus_grads, derivative.to(torch::kDouble).data_ptr(), derivative.numel() * sizeof(double)); + memcpy(cus_forces, force.to(torch::kDouble).data_ptr(), force.numel() * sizeof(double)); *custom_energy = static_cast(energy_shifted.item()); } // Hardcoded custom model routine +// Only for test purposes void engrad_custom_model(float* coordinates_data, int64_t* species_data, float* elecpots_data, int num_atoms, float* custom_energy, float* cus_grads, float* cus_forces) { + // change the LIBEFP path below after installation torch::jit::script::Module aev_computer = torch::jit::load("/depot/lslipche/data/skp/torch_skp_branch/libefp/nnlib/aev_scripted.pt"); torch::jit::script::Module model = torch::jit::load("/depot/lslipche/data/skp/torch_skp_branch/libefp/nnlib/custom_model_script.pt"); - + torch::Tensor coordinates = torch::from_blob(coordinates_data, {1, num_atoms, 3}, torch::kFloat32).clone().set_requires_grad(true); torch::Tensor species = torch::from_blob(species_data, {1, num_atoms}, torch::kInt64).clone(); torch::Tensor elecpots = torch::from_blob(elecpots_data, {1, num_atoms}, torch::kFloat32).clone(); @@ -245,7 +227,7 @@ void engrad_custom_model(float* coordinates_data, int64_t* species_data, float* } - +// Test routine for loading ANI model torch::jit::script::Module loadModel(const std::string& modelPath) { try { @@ -261,6 +243,7 @@ torch::jit::script::Module loadModel(const std::string& modelPath) { } } +// Test routine for generating energy and forces void generateEnergyForces(torch::jit::script::Module& model, const std::vector>& coordinates, float& energy, std::vector>& forces) { try { @@ -288,6 +271,7 @@ void generateEnergyForces(torch::jit::script::Module& model, const std::vector> &input_data, const std::vector &target_data, int num_epochs, float learning_rate) { - torch::optim::SGD optimizer(model.parameters(), torch::optim::SGDOptions(learning_rate)); - - for (int epoch = 0; epoch < num_epochs; ++epoch) { - std::vector> non_const_input_data = input_data; - torch::Tensor inputs = torch::from_blob(non_const_input_data.data(), {static_cast(non_const_input_data.size()), static_cast(non_const_input_data[0].size())}); - - std::vector target_data_nonconst(target_data.begin(), target_data.end()); - torch::TensorOptions options = torch::TensorOptions().dtype(torch::kFloat32); - torch::Tensor targets = torch::from_blob(target_data_nonconst.data(), {static_cast(target_data_nonconst.size())}, options); - optimizer.zero_grad(); - torch::Tensor output = model.forward(inputs); - torch::Tensor loss = torch::mse_loss(output, targets); - loss.backward(); - optimizer.step(); - if (epoch % 10 == 0) { - std::cout << "Epoch: " << epoch << ", Loss: " << loss.item() << std::endl; - } - } -} - - void generateEnergy(Net &model, const std::vector> &input_data) { torch::NoGradGuard no_grad; - int batch_size = input_data.size(); // del later - int input_size = input_data[0].size(); // del later + int batch_size = input_data.size(); + int input_size = input_data[0].size(); std::vector> non_const_input_data = input_data; @@ -370,7 +334,7 @@ void generateEnergy(Net &model, const std::vector> &input_dat } - torch::Tensor inputs = torch::from_blob(flattened_input_data.data(), {batch_size, input_size}); // de later + torch::Tensor inputs = torch::from_blob(flattened_input_data.data(), {batch_size, input_size}); @@ -385,7 +349,29 @@ void generateEnergy(Net &model, const std::vector> &input_dat std::cout << std::endl; } +void trainModel(Net &model, const std::vector> &input_data, const std::vector &target_data, int num_epochs, float learning_rate) { + torch::optim::SGD optimizer(model.parameters(), torch::optim::SGDOptions(learning_rate)); + + for (int epoch = 0; epoch < num_epochs; ++epoch) { + std::vector> non_const_input_data = input_data; + torch::Tensor inputs = torch::from_blob(non_const_input_data.data(), {static_cast(non_const_input_data.size()), static_cast(non_const_input_data[0].size())}); + std::vector target_data_nonconst(target_data.begin(), target_data.end()); + torch::TensorOptions options = torch::TensorOptions().dtype(torch::kFloat32); + torch::Tensor targets = torch::from_blob(target_data_nonconst.data(), {static_cast(target_data_nonconst.size())}, options); + optimizer.zero_grad(); + torch::Tensor output = model.forward(inputs); + torch::Tensor loss = torch::mse_loss(output, targets); + loss.backward(); + optimizer.step(); + if (epoch % 10 == 0) { + std::cout << "Epoch: " << epoch << ", Loss: " << loss.item() << std::endl; + } + } +} +*/ + +// Test routine for computing gradient using autograd torch::Tensor compute_gradient(const torch::Tensor& input) { // Enable gradient computation torch::autograd::GradMode::set_enabled(true); @@ -403,13 +389,10 @@ torch::Tensor compute_gradient(const torch::Tensor& input) { // Hardcoded ANI1 routine +// Test purposes void get_ANI1_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& species, float *atomic_energies, float *gradients, float *forces) { - //const char* model_path_env = std::getenv("TORCHANI_DIR"); - //std::string model_path = std::string(model_path_env) + "ANI1x_saved2.pt"; - //std::cout << "Model loaded successfully from " << model_path << std::endl; - -// torch::jit::Module module = torch::jit::load(model_path); + // change the LIBEFP path below after installation torch::jit::Module module = torch::jit::load("/depot/lslipche/data/skp/torch_skp_branch/libefp/nnlib/ANI1x_saved2.pt"); std::vector inputs; inputs.push_back(std::make_tuple(species, coordinates)); @@ -438,8 +421,10 @@ void get_ANI1_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& } // Hardcoded ANI2 routine +// Test purposes void get_ANI2_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& species, float *atomic_energies, float *gradients, float *forces) { + // change the LIBEFP path below after installation torch::jit::Module module = torch::jit::load("/depot/lslipche/data/skp/torch_skp_branch/libefp/nnlib/ANI2x_saved.pt"); std::vector inputs; inputs.push_back(std::make_tuple(species, coordinates)); @@ -469,8 +454,8 @@ void get_ANI2_energy_grad(const torch::Tensor& coordinates, const torch::Tensor& //================================= END OF C++ routines ==================================// +//================Start of C-wrapper routines for above Cpp-routines======================// - extern "C" { struct TensorData @@ -478,8 +463,6 @@ struct TensorData at::Tensor tensor; }; -// SKP wrappers - void *compute_gradient_c(float* data, int64_t* sizes, int ndim) { torch::TensorOptions options; @@ -513,15 +496,17 @@ void *compute_gradient_c(float* data, int64_t* sizes, int ndim) { return gradient; } +/* void destroy_tensor(struct Tensor *tensor) { //delete[] tensor->data; delete[] static_cast(tensor->data); delete[] tensor->sizes; delete tensor; } +*/ -// SKP started on June 5th=========================// - +/* +// Test routines to define models, train models and generate energies Net *createNet() { return new Net(); } @@ -530,6 +515,7 @@ void destroyNet(Net *model) { delete model; } + void forward(Net *model, const float *inputs, float *output, int input_size, int output_size) { torch::Tensor input_tensor = torch::from_blob(const_cast(inputs), {input_size}); torch::Tensor output_tensor = torch::from_blob(output, {output_size}); @@ -553,6 +539,7 @@ void trainModelWrapper(Net *model, const float **input_data, const float *target } + void generateEnergyWrapper(Net* model, const float **input_data, int batch_size, int input_size) { std::vector> input_vec(batch_size, std::vector(input_size)); @@ -564,15 +551,16 @@ void generateEnergyWrapper(Net* model, const float **input_data, int batch_size, generateEnergy(*model, input_vec); } - -// June6th - +*/ + +// Test routine for loading ANI model void *loadModelWrapper(const char *modelPath) { std::string path(modelPath); torch::jit::script::Module *model = new torch::jit::script::Module(loadModel(path)); return static_cast(model); } +// Test routine for generating energy and forces void generateEnergyForcesWrapper(const void* model, const float* const* coordinates, int num_atoms, float* energy, float* const* forces) { @@ -595,6 +583,7 @@ void generateEnergyForcesWrapper(const void* model, const float* const* coordina } } +// Test routine for generating energy and forces (Type 2) void generateSpeciesEnergyForcesWrapper(const void* model, const float* const* coordinates, const int* species, @@ -603,35 +592,22 @@ void generateSpeciesEnergyForcesWrapper(const void* model, float* const* forces) { const torch::jit::script::Module* torchModel = static_cast(model); - // Convert the species and coordinates to Torch tensors -// torch::Tensor speciesTensor = torch::from_blob(species, {1, num_atoms}, torch::kInt32).clone(); -// torch::Tensor coordinatesTensor = torch::from_blob(coordinates, {1, num_atoms, 3}).clone(); - torch::Tensor speciesTensor = torch::from_blob(const_cast(species), {1, num_atoms}, torch::kInt32).clone(); torch::Tensor coordinatesTensor = torch::from_blob(const_cast(coordinates), {1, num_atoms, 3}).clone(); torch::jit::script::Module& nonConstModel = const_cast(*torchModel); - // Generate energy and forces torch::Tensor forcesTensor; generateSpeciesEnergyForces(nonConstModel, speciesTensor, coordinatesTensor, *energy, forcesTensor); - // Copy the forces to the output array for (int i = 0; i < num_atoms; ++i) { for (int j = 0; j < 3; ++j) { -// forces[i][j] = forcesTensor[0][i][j].item(); forces[i][j] = forcesTensor[i][j].item(); } } } -//======== SKP June 29 =================================// - -// previously nnp_test7_wrapper -// this routine should have module in argument rather than model type -// and probably get_ANI1_energy_grad and get_ANI2_energy_grad will boil down to just get_ANI_energy_grad(.., .., ..., module) -// load NNP and its wrapper.. call that wrapper in opt.c/main.c... - +// Test wrapper routine to call hardcoded ANI1 and ANI2 routines void get_torch_energy_grad(float* coordinates_data, int* species_data, int num_atoms, float *atomic_energies, float *gradients, float *forces, int model_type) { @@ -646,18 +622,16 @@ void get_torch_energy_grad(float* coordinates_data, int* species_data, int num_a } +// Hardcoded custom model routine +// Only for test purposes void engrad_custom_model_wrapper(float* coordinates_data, int64_t* species_data, float* elecpots_data, int num_atoms, float* custom_energy, float* gradients, float* forces) { engrad_custom_model(coordinates_data, species_data, elecpots_data, num_atoms, custom_energy, gradients, forces); -// std::cout << "Custom energy in wrapper " << *custom_energy << std::endl; } -//================================================= - - ANIModel* ANIModel_new() { return new ANIModel(); } @@ -687,13 +661,13 @@ void get_ani_energy_grad(ANIModel* model, float* coordinates, int* species, doub forces, num_atoms, print); } -void get_custom_energy_grad_wrapper(ANIModel* model, float* coordinates, int64_t* species, - float* elecpots, int num_atoms, double* custom_energy, - float* gradients, float* forces, int print) { - model->get_custom_energy_grad(coordinates, species, elecpots, num_atoms, custom_energy, - gradients, forces, print); +void get_custom_energy_grad_wrapper(ANIModel* model, double* coordinates, int64_t* species, double* elecpots, int num_atoms, double* custom_energy, double* gradients, double* forces, int print) { + + model->get_custom_energy_grad(coordinates, species, elecpots, num_atoms, custom_energy, gradients, forces, print); + } + void ANIModel_delete(ANIModel* model) { model->~ANIModel(); } diff --git a/efpmd/torch/c_libtorch.h b/efpmd/torch/c_libtorch.h index 1b6c5d0d..7648895e 100644 --- a/efpmd/torch/c_libtorch.h +++ b/efpmd/torch/c_libtorch.h @@ -20,38 +20,35 @@ struct Tensor{ void *compute_gradient_c(float* data, int64_t* sizes, int ndim); -void destroy_tensor(struct Tensor *tensor); +//void destroy_tensor(struct Tensor *tensor); +/* +// Test routines to define models, train models and generate energies typedef struct Net Net; Net *createNet(); void destroyNet(Net *model); void forward(Net* model, const float *inputs, float *output, int input_size, int output_size); void trainModelWrapper(Net *model, const float **input_data, const float *target_data, int num_samples, int num_epochs, float learning_rate); void generateEnergyWrapper(Net *model, const float **input_data, int batch_size, int input_size); +*/ - -// June-6th - +// Test routines void *loadModelWrapper(const char *modelPath); void generateEnergyForcesWrapper(const void* model, const float* const* coordinates, int num_atoms, float* energy, float* const* forces); void generateSpeciesEnergyForcesWrapper(const void* model, const float* const* coordinates, const int* species, int num_atoms, float* energy, float* const* forces); - -//void get_torch_energy_grad(float* coordinates_data, int* species_data, int num_atoms, float *atomic_energies, float *gradients, float *forces, int model_type); -//void get_custom_energy_grad(float* coordinates_data, int* species_data); +void get_torch_energy_grad(float* coordinates_data, int* species_data, int num_atoms, float *atomic_energies, float *gradients, float *forces, int model_type); void engrad_custom_model_wrapper(float* coordinates_data, int64_t* species_data, float* elecpots_data, int num_atoms, float *custom_energy, float *gradients, float *forces); -// ================== // -// ==== Wrappers ==== // +// ==== Working model wrappers ==== // typedef struct ANIModel ANIModel; ANIModel* ANIModel_new(); void load_ani_model(ANIModel* model, int model_type, const char* nn_path); void load_custom_ani_model(ANIModel* model, const char* aev_name, const char* model_name, const char* nn_path); void get_ani_energy_grad(ANIModel* model, float* coordinates, int* species, double* ani_energy, float* gradients, float* forces, int num_atoms, int print); -//void get_ani_energy_grad(ANIModel* model, float* coordinates, int* species, float* atomic_energies, float* gradients, float* forces, int num_atoms); -//void get_custom_energy_grad_wrapper(ANIModel* model, float* coordinates, int64_t* species, float* elecpots, int num_atoms, float* custom_energy, float* gradients, float* forces); -void get_custom_energy_grad_wrapper(ANIModel* model, float* coordinates, int64_t* species, float* elecpots, int num_atoms, double* custom_energy, float* gradients, float* forces, int print); +void get_custom_energy_grad_wrapper(ANIModel* model, double* coordinates, int64_t* species, double* elecpots, int num_atoms, double* custom_energy, double* gradients, double* forces, int print); + void ANIModel_delete(ANIModel* model); diff --git a/lib/pylibefp/__init__.py b/lib/pylibefp/__init__.py deleted file mode 100644 index 7a82ab3e..00000000 --- a/lib/pylibefp/__init__.py +++ /dev/null @@ -1,26 +0,0 @@ -# -# @BEGIN LICENSE -# -# pylibefp/__init__.py: -# -# Copyright (c) 2017-2019 The Psi4 Developers -# -# All rights reserved. Use of this source code is governed by a -# BSD-style license that can be found in the LICENSE file. -# -# @END LICENSE -# - -import os -pylibefp_module_loc = os.path.dirname(os.path.abspath(__file__)) - -# Init core -from . import core - -# Load driver and version paraphernalia -from .wrapper import from_dict, to_dict -from .exceptions import EFPException, Fatal, NoMemory, FileNotFound, EFPSyntaxError, UnknownFragment, PolNotConverged, PyEFPSyntaxError -__version__ = "2.0.0" - -# A few extraneous functions -from .extras import test diff --git a/lib/pylibefp/__pycache__/__init__.cpython-312.pyc b/lib/pylibefp/__pycache__/__init__.cpython-312.pyc deleted file mode 100644 index b376489a..00000000 Binary files a/lib/pylibefp/__pycache__/__init__.cpython-312.pyc and /dev/null differ diff --git a/lib/pylibefp/__pycache__/exceptions.cpython-312.pyc b/lib/pylibefp/__pycache__/exceptions.cpython-312.pyc deleted file mode 100644 index 70551276..00000000 Binary files a/lib/pylibefp/__pycache__/exceptions.cpython-312.pyc and /dev/null differ diff --git a/lib/pylibefp/__pycache__/extras.cpython-312.pyc b/lib/pylibefp/__pycache__/extras.cpython-312.pyc deleted file mode 100644 index c9f25de4..00000000 Binary files a/lib/pylibefp/__pycache__/extras.cpython-312.pyc and /dev/null differ diff --git a/lib/pylibefp/__pycache__/wrapper.cpython-312.pyc b/lib/pylibefp/__pycache__/wrapper.cpython-312.pyc deleted file mode 100644 index 871c3d7f..00000000 Binary files a/lib/pylibefp/__pycache__/wrapper.cpython-312.pyc and /dev/null differ diff --git a/lib/pylibefp/exceptions.py b/lib/pylibefp/exceptions.py deleted file mode 100644 index 7e4a7be7..00000000 --- a/lib/pylibefp/exceptions.py +++ /dev/null @@ -1,68 +0,0 @@ -# -# @BEGIN LICENSE -# -# pylibefp/wrapper/exceptions.py: -# -# Copyright (c) 2017-2019 The Psi4 Developers -# -# All rights reserved. Use of this source code is governed by a -# BSD-style license that can be found in the LICENSE file. -# -# @END LICENSE -# -"""Module with non-generic exceptions classes.""" -from . import extras - - -class EFPException(Exception): - """Error class for pylibefp.""" - extras._success_flag_ = False - - -class Fatal(EFPException): - """Fatal error has occurred.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: Fatal error has occurred. {}\n\n""".format(repr(msg)) - - -class NoMemory(EFPException): - """Insufficient memory.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: Insufficient memory. {}\n\n""".format(repr(msg)) - - -class FileNotFound(EFPException): - """File not found.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: File not found. {}\n\n""".format(repr(msg)) - - -class EFPSyntaxError(EFPException): - """Syntax error.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: Libefp syntax error. {}\n\n""".format(repr(msg)) - - -class UnknownFragment(EFPException): - """Unknown EFP fragment.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: Unknown EFP fragment. {}\n\n""".format(repr(msg)) - - -class PolNotConverged(EFPException): - """Polarization SCF procedure did not converge.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: Polarization SCF procedure did not converge. {}\n\n""".format(repr(msg)) - - -class PyEFPSyntaxError(EFPException): - """Syntax error.""" - def __init__(self, msg): - EFPException.__init__(self, msg) - self.message = r"""\nEFPException: Pylibefp syntax error. {}\n\n""".format(repr(msg)) diff --git a/lib/pylibefp/extras.py b/lib/pylibefp/extras.py deleted file mode 100644 index 58e21d84..00000000 --- a/lib/pylibefp/extras.py +++ /dev/null @@ -1,64 +0,0 @@ -# -# @BEGIN LICENSE -# -# pylibefp/extras.py: -# -# Copyright (c) 2017-2019 The Psi4 Developers -# -# All rights reserved. Use of this source code is governed by a -# BSD-style license that can be found in the LICENSE file. -# -# @END LICENSE -# - -import os - -_success_flag_ = False - -### # Working directory -### _input_dir_ = os.getcwd() -### -### def get_input_directory(): -### return _input_dir_ - - -# Testing -def test(extent='full', extras=None): - """Runs a test suite through pytest. - - Parameters - ---------- - extent : {'smoke', 'quick', 'full', 'long'} - All choices are defined, but choices may be redundant in some projects. - _smoke_ will be minimal "is-working?" test(s). - _quick_ will be as much coverage as can be got quickly, approx. 1/3 tests. - _full_ will be the whole test suite, less some exceedingly long outliers. - _long_ will be the whole test suite. - extras : list - Additional arguments to pass to `pytest`. - - Returns - ------- - int - Return code from `pytest.main()`. 0 for pass, 1 for fail. - - """ - try: - import pytest - except ImportError: - raise RuntimeError('Testing module `pytest` is not installed. Run `conda install pytest`') - abs_test_dir = os.path.sep.join([os.path.abspath(os.path.dirname(__file__)), "tests"]) - - command = ['-rws', '-v'] - if extent.lower() in ['smoke', 'quick']: - command.extend(['-m', 'quick']) - elif extent.lower() == 'full': - command.extend(['-m', 'not long']) - elif extent.lower() == 'long': - pass - if extras is not None: - command.extend(extras) - command.extend(['--capture=sys', abs_test_dir]) - - retcode = pytest.main(command) - return retcode diff --git a/lib/pylibefp/tests/addons.py b/lib/pylibefp/tests/addons.py deleted file mode 100644 index a6cde26f..00000000 --- a/lib/pylibefp/tests/addons.py +++ /dev/null @@ -1,19 +0,0 @@ -import pytest - -from qcelemental.util import which_import, parse_version - - -def is_psi4_new_enough(version_feature_introduced): - if which_import('psi4') is None: - return False - import psi4 - return parse_version(psi4.__version__) >= parse_version(version_feature_introduced) - - -using_psi4 = pytest.mark.skipif( - which_import('psi4', return_bool=True) is False, - reason='Not detecting package psi4. Install package if necessary and and to envvar PYTHONPATH') - -using_psi4_efpmints = pytest.mark.skipif( - is_psi4_new_enough("1.2a1.dev507") is False, - reason="Psi4 does not include EFP integrals in mints. Update to development head") diff --git a/lib/pylibefp/tests/conftest.py b/lib/pylibefp/tests/conftest.py deleted file mode 100644 index 9ef25c1e..00000000 --- a/lib/pylibefp/tests/conftest.py +++ /dev/null @@ -1,22 +0,0 @@ -import pytest -from libefp2py import read_libefp_input - - -@pytest.fixture -def pyjob_prepper(): - """Converts efpmd input into py format.""" - return read_libefp_input - - -@pytest.fixture(scope="session", autouse=True) -def set_up_overall(request): - pass - - -@pytest.fixture(scope="function", autouse=True) -def set_up(): - pass - - -def tear_down(): - pass diff --git a/lib/pylibefp/tests/systems.py b/lib/pylibefp/tests/systems.py deleted file mode 100644 index 2154f4c7..00000000 --- a/lib/pylibefp/tests/systems.py +++ /dev/null @@ -1,147 +0,0 @@ -import pylibefp -#from utils import * - -b2a = 0.529177 -a2b = 1.0 / b2a - - -def system_1(): - sys = pylibefp.core.efp() - - frags = ['h2o_l', 'nh3_l'] # specifying LIBRARY with _l for variety - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [0.0 * a2b, 0.0 * a2b, 0.0 * a2b, 1.0, 2.0, 3.0]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [5.0 * a2b, 0.0 * a2b, 0.0 * a2b, 5.0, 2.0, 8.0]) # yapf: disable - - sys.prepare() - return sys - - -def system_2(): - sys = pylibefp.core.efp() - - frags = ['h2o_l', 'nh3_l', 'h2o_l', 'h2o_l', 'nh3_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [-1.0 * a2b, 3.7 * a2b, 0.4 * a2b, -1.3, 0.0, 7.0]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [ 0.4 * a2b, -0.9 * a2b, -0.7 * a2b, 4.0, 1.6, -2.3]) # yapf: disable - sys.set_frag_coordinates(2, 'xyzabc', [ 1.7 * a2b, 2.0 * a2b, 3.3 * a2b, -1.2, -2.0, 6.2]) # yapf: disable - sys.set_frag_coordinates(3, 'xyzabc', [ 0.0 * a2b, 3.9 * a2b, -3.4 * a2b, 1.3, 5.2, -3.0]) # yapf: disable - sys.set_frag_coordinates(4, 'xyzabc', [-3.5 * a2b, 0.0 * a2b, -0.7 * a2b, 0.0, -2.7, 2.7]) # yapf: disable - - sys.prepare() - return sys - - -def system_3(): - sys = pylibefp.core.efp() - - frags = ['h2o_l', 'nh3_l', 'nh3_l', 'nh3_l', 'ch3oh_l', 'h2o_l', 'h2o_l', 'ch3oh_l', 'h2o_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates( - 0, 'points', [i * a2b for i in [-3.394, -1.900, -3.700, -3.524, -1.089, -3.147, -2.544, -2.340, -3.445]]) - sys.set_frag_coordinates(1, 'points', - [i * a2b for i in [-5.515, 1.083, 0.968, -5.161, 0.130, 0.813, -4.833, 1.766, 0.609]]) - sys.set_frag_coordinates(2, 'points', - [i * a2b for i in [1.848, 0.114, 0.130, 1.966, 0.674, -0.726, 0.909, 0.273, 0.517]]) - sys.set_frag_coordinates(3, 'points', - [i * a2b for i in [-1.111, -0.084, -4.017, -1.941, 0.488, -3.813, -0.292, 0.525, -4.138]]) - sys.set_frag_coordinates(4, 'points', - [i * a2b for i in [-2.056, 0.767, -0.301, -2.999, -0.274, -0.551, -1.201, 0.360, 0.258]]) - sys.set_frag_coordinates(5, 'points', - [i * a2b for i in [-0.126, -2.228, -0.815, 0.310, -2.476, 0.037, 0.053, -1.277, -1.011]]) - sys.set_frag_coordinates(6, 'points', - [i * a2b for i in [-1.850, 1.697, 3.172, -1.050, 1.592, 2.599, -2.666, 1.643, 2.614]]) - sys.set_frag_coordinates(7, 'points', - [i * a2b for i in [1.275, -2.447, -4.673, 0.709, -3.191, -3.592, 2.213, -1.978, -4.343]]) - sys.set_frag_coordinates( - 8, 'points', [i * a2b for i in [-5.773, -1.738, -0.926, -5.017, -1.960, -1.522, -5.469, -1.766, 0.014]]) - - sys.prepare() - return sys - - -def system_4(): - sys = pylibefp.core.efp() - - frags = ['acetone_l', 'c2h5oh_l', 'c6h6_l', 'ccl4_l', 'ch3oh_l', 'ch4_l', 'cl2_l', 'dcm_l', 'dmso_l', 'h2_l', 'h2o_l', 'nh3_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [ 0.0 * a2b, 0.0 * a2b, 0.0 * a2b, 0.0, 0.2, 0.3]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [ 7.0 * a2b, 0.0 * a2b, 0.0 * a2b, 0.0, 2.0, 3.7]) # yapf: disable - sys.set_frag_coordinates(2, 'xyzabc', [ 14.0 * a2b, 0.0 * a2b, 0.0 * a2b, 3.1, 0.8, 2.0]) # yapf: disable - sys.set_frag_coordinates(3, 'xyzabc', [ 21.0 * a2b, 0.0 * a2b, 0.0 * a2b, 0.0, 8.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(4, 'xyzabc', [ 0.0 * a2b, 6.0 * a2b, 0.0 * a2b, 0.7, 2.0, 1.0]) # yapf: disable - sys.set_frag_coordinates(5, 'xyzabc', [ 7.0 * a2b, 6.0 * a2b, 0.0 * a2b, 0.6, 0.0, 4.7]) # yapf: disable - sys.set_frag_coordinates(6, 'xyzabc', [ 14.0 * a2b, 6.0 * a2b, 0.0 * a2b, 0.0, 0.0, 0.3]) # yapf: disable - sys.set_frag_coordinates(7, 'xyzabc', [ 21.0 * a2b, 6.0 * a2b, 0.0 * a2b, 0.0, 0.4, 0.3]) # yapf: disable - sys.set_frag_coordinates(8, 'xyzabc', [ 0.0 * a2b, 12.0 * a2b, 0.0 * a2b, 0.8, 0.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(9, 'xyzabc', [ 7.0 * a2b, 12.0 * a2b, 0.0 * a2b, 8.0, 0.7, 0.8]) # yapf: disable - sys.set_frag_coordinates(10, 'xyzabc', [ 14.0 * a2b, 12.0 * a2b, 0.0 * a2b, 0.0, 0.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(11, 'xyzabc', [ 21.0 * a2b, 12.0 * a2b, 0.0 * a2b, 0.0, 2.0, 0.0]) # yapf: disable - - sys.prepare() - return sys - - -def system_5(): - sys = pylibefp.core.efp() - - frags = ['h2o_l', 'nh3_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [ 0.0 * a2b, 0.0 * a2b, 0.0 * a2b, 3.0, 0.0, 7.0]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [ 18.0 * a2b, 18.0 * a2b, 18.0 * a2b, 5.0, 4.0, 6.0]) # yapf: disable - - sys.prepare() - return sys - - -def system_6(): - sys = pylibefp.core.efp() - - frags = ['h2o_l', 'ch3oh_l', 'h2o_l', 'ch3oh_l', 'nh3_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [ 0.0 * a2b, 0.0 * a2b, 0.0 * a2b, 0.0, 0.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [ 19.0 * a2b, 0.0 * a2b, 0.0 * a2b, 0.0, 0.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(2, 'xyzabc', [ 0.0 * a2b, 19.0 * a2b, 0.0 * a2b, 0.0, 0.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(3, 'xyzabc', [ 0.0 * a2b, 0.0 * a2b, 19.0 * a2b, 0.0, 0.0, 0.0]) # yapf: disable - sys.set_frag_coordinates(4, 'xyzabc', [ 18.0 * a2b, 18.0 * a2b, 18.0 * a2b, 0.0, 0.0, 0.0]) # yapf: disable - - sys.prepare() - return sys - - -def system_qm1(): - sys = pylibefp.core.efp() - - frags = ['h2o_l', 'c6h6_l', 'nh3_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [ -1.6 * a2b, 4.7 * a2b, 1.4 * a2b, -1.3, 0.1, 7.0]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [ 0.4 * a2b, -0.9 * a2b, -0.7 * a2b, 2.3, 1.6, -2.3]) # yapf: disable - sys.set_frag_coordinates(2, 'xyzabc', [ -3.5 * a2b, -2.0 * a2b, -0.7 * a2b, 0.0, 2.2, 2.7]) # yapf: disable - - sys.prepare() - return sys - - -def system_qm2(): - sys = pylibefp.core.efp() - - frags = ['ch3oh_l', 'dmso_l', 'dmso_l', 'acetone_l', 'dcm_l', 'acetone_l', 'acetone_l'] - sys.add_potential(frags) - sys.add_fragment(frags) - sys.set_frag_coordinates(0, 'xyzabc', [ 0.0 * a2b, -1.0 * a2b, 0.0 * a2b, 0.0, 1.1, 2.0]) # yapf: disable - sys.set_frag_coordinates(1, 'xyzabc', [ -5.0 * a2b, 12.0 * a2b, 0.0 * a2b, 3.0, 0.2, 5.0]) # yapf: disable - sys.set_frag_coordinates(2, 'xyzabc', [ 0.0 * a2b, -3.0 * a2b, 5.0 * a2b, 6.0, 2.3, 8.0]) # yapf: disable - sys.set_frag_coordinates(3, 'xyzabc', [ -5.0 * a2b, -4.0 * a2b, -5.0 * a2b, 9.0, 0.4, 1.0]) # yapf: disable - sys.set_frag_coordinates(4, 'xyzabc', [ -9.0 * a2b, -5.0 * a2b, 1.0 * a2b, 2.0, 1.5, 4.0]) # yapf: disable - sys.set_frag_coordinates(5, 'xyzabc', [ 7.0 * a2b, -2.0 * a2b, 11.0 * a2b, 5.0, 0.6, 7.0]) # yapf: disable - sys.set_frag_coordinates(6, 'xyzabc', [ -9.0 * a2b, -7.0 * a2b, -9.0 * a2b, 8.0, 2.7, 0.0]) # yapf: disable - - sys.prepare() - return sys diff --git a/lib/pylibefp/tests/test_coverage.py b/lib/pylibefp/tests/test_coverage.py deleted file mode 100644 index 82c15541..00000000 --- a/lib/pylibefp/tests/test_coverage.py +++ /dev/null @@ -1,62 +0,0 @@ -import sys -import pytest -import pylibefp -from systems import * - -from qcelemental.testing import compare - - -#def test_grad_fail(): -# asdf = system_1() -# asdf.compute(do_gradient=False) -# -# with pytest.raises(pylibefp.Fatal) as e_info: -# grad = asdf.get_gradient() - - -#def test_frag_file_fail(): -# asdf = pylibefp.core.efp() -# -# with pytest.raises(pylibefp.FileNotFound) as e_info: -# #print('a', e_info) -# asdf.add_potential('buckyball') -# print('b', e_info) - - -def test_frag_missing_fail(): - asdf = pylibefp.core.efp() - - with pytest.raises(pylibefp.UnknownFragment) as e_info: - asdf.add_fragment('h2o') - - -def test_multifrag_fail(): - asdf = pylibefp.core.efp() - - asdf.add_potential(['nh3', 'nh3']) - with pytest.raises(pylibefp.Fatal) as e_info: - asdf.add_potential('nh3') - - -def test_multifrag_pass(): - asdf = pylibefp.core.efp() - - asdf.add_potential(['nh3', 'nh3']) - asdf.add_potential('nh3', duplicates_ok=True) - asdf.add_fragment(['nh3'] * 5) - asdf.prepare() - assert compare(5, asdf.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag') - - -def test_frag_fail_1(): - asdf = system_1() - - with pytest.raises(pylibefp.PyEFPSyntaxError) as e_info: - asdf.get_frag_multiplicity(3) - - -def test_frag_fail_2(): - asdf = system_1() - - with pytest.raises(pylibefp.PyEFPSyntaxError) as e_info: - asdf.get_frag_name(-1) diff --git a/lib/pylibefp/tests/test_dict.py b/lib/pylibefp/tests/test_dict.py deleted file mode 100644 index e74cfd95..00000000 --- a/lib/pylibefp/tests/test_dict.py +++ /dev/null @@ -1,99 +0,0 @@ -import sys -import pytest -import pprint -import pylibefp -from systems import * - -from qcelemental.testing import compare, compare_values - - -def test_dict_1(): - sys1 = system_1() - - dict1 = sys1.to_dict() - print('DICT1') - pprint.pprint(dict1) - sys1p = pylibefp.from_dict(dict1) - - sys1p.set_opts({'elec': True, 'elec_damp': 'screen', 'xr': True, 'pol': True, 'disp': True, 'disp_damp': 'tt'}) - sys1p.compute() - ene = sys1p.get_energy() - - pprint.pprint(ene) - print('<<< get_opts(): ', sys1p.get_opts(), '>>>') - print('<<< get_energy():', ene, '>>>') - print('<<< get_atoms(): ', sys1p.get_atoms(), '>>>') - print(sys1p.energy_summary()) - print(sys1p.geometry_summary(units_to_bohr=b2a)) - print(sys1p.geometry_summary(units_to_bohr=1.0)) - - assert compare(2, sys1p.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_values(0.0001922903, ene['total'], sys._getframe().f_code.co_name + ': ene', atol=1.e-6, return_message=True), 'FAILED' - - -def test_dict_2a(): - sys1 = system_2() - sys1p = pylibefp.from_dict(sys1.to_dict()) - - sys1p.set_opts({'elec': True, 'pol': True, 'disp': True, 'xr': True, 'elec_damp': 'screen', 'disp_damp': 'tt'}) - sys1p.compute() - ene = sys1p.get_energy() - - assert compare(5, sys1p.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_values(0.0007440865, ene['total'], sys._getframe().f_code.co_name, atol=1.e-6, return_message=True), 'FAILED' - - -def test_dict_3a(): - sys1 = system_3() - sys1p = pylibefp.from_dict(sys1.to_dict()) - - sys1p.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'screen', - 'disp_damp': 'tt', - 'pol_damp': 'tt' - }) - sys1p.compute() - ene = sys1p.get_energy() - - assert compare(9, sys1p.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_values(0.0061408841, ene['total'], sys._getframe().f_code.co_name, atol=1.e-5, return_message=True), 'FAILED' - - -def test_dict_4a(): - sys1 = system_4() - sys1p = pylibefp.from_dict(sys1.to_dict()) - - sys1p.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'screen', - 'disp_damp': 'tt', - 'pol_damp': 'tt' - }) - sys1p.compute() - ene = sys1p.get_energy() - - assert compare(12, sys1p.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_values(-0.0095597483, ene['total'], sys._getframe().f_code.co_name, atol=1.e-5, return_message=True), 'FAILED' - - -def test_dict_5(): - dsys = {'units': 'Angstrom', 'fragment_files': [], 'hint_types': [], 'geom_hints': []} - - sys = pylibefp.from_dict(dsys) - - with pytest.raises(pylibefp.PolNotConverged) as e_info: - sys.compute() - assert sys.get_frag_count() == 0 - -if __name__ == '__main__': - function_list = [test_dict_1, test_dict_2a, test_dict_3a, test_dict_4a, test_dict_5] - for f in function_list: - print(f'\nComputing {f.__name__}') - f() \ No newline at end of file diff --git a/lib/pylibefp/tests/test_efpefp.py b/lib/pylibefp/tests/test_efpefp.py deleted file mode 100644 index fa276a89..00000000 --- a/lib/pylibefp/tests/test_efpefp.py +++ /dev/null @@ -1,371 +0,0 @@ -import sys -import pytest -import pprint -import pylibefp - -from qcelemental.testing import compare, compare_recursive, compare_values - -from systems import * - - -def blank_ene(): - fields = [ - 'charge_penetration', 'disp', 'dispersion', 'elec', 'electrostatic', 'electrostatic_point_charges', - 'exchange_repulsion', 'pol', 'polarization', 'xr', 'qq', 'lj' - ] - ene = {f: 0.0 for f in fields} - return ene - - -def test_elec_1a(): - asdf = system_1() - asdf.set_opts({'elec': True, 'elec_damp': 'screen'}) - asdf.compute() - ene = asdf.get_energy() - - expected_ene = blank_ene() - expected_ene['elec'] = expected_ene['electrostatic'] = expected_ene['total'] = 0.0002900482 - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_elec_1b(): - asdf = system_1() - asdf.set_opts({'elec': True, 'elec_damp': 'overlap'}) - asdf.compute() - ene = asdf.get_energy() - - elst = 0.0002910961 - cp = -8.066354689359154e-07 - expected_ene = blank_ene() - expected_ene['elec'] = expected_ene['total'] = elst - expected_ene['charge_penetration'] = cp - expected_ene['electrostatic'] = elst - cp - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_pol_1a(): - asdf = system_1() - opts = {'elec': True, 'pol': True, 'elec_damp': 'screen', 'print': 0} - asdf.set_opts(opts) - asdf.compute() - ene = asdf.get_energy() - - elec = 0.0002900482 - pol = 0.0002777238 - elec - expected_ene = blank_ene() - expected_ene['elec'] = expected_ene['electrostatic'] = elec - expected_ene['pol'] = expected_ene['polarization'] = pol - expected_ene['total'] = elec + pol - #pprint.pprint(opts) - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_pol_1b(): - asdf = system_1() - asdf.set_opts({'pol': True, 'elec_damp': 'screen', 'elec': True, 'pol_driver': 'direct'}) - asdf.compute() - ene = asdf.get_energy() - - elec = 0.0002900478 - pol = 0.0002777238 - elec - expected_ene = blank_ene() - expected_ene['elec'] = expected_ene['electrostatic'] = elec - expected_ene['pol'] = expected_ene['polarization'] = pol - expected_ene['total'] = elec + pol - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_disp_1a(): - asdf = system_1() - asdf.set_opts({'disp': True, 'disp_damp': 'tt'}) - asdf.compute() - ene = asdf.get_energy() - - expected_ene = blank_ene() - expected_ene['disp'] = expected_ene['dispersion'] = expected_ene['total'] = -0.0000989033 - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_disp_1b(): - - asdf = system_1() - asdf.set_opts({'disp': True, 'disp_damp': 'overlap'}) - asdf.compute() - ene = asdf.get_energy() - - expected_ene = blank_ene() - expected_ene['disp'] = expected_ene['dispersion'] = expected_ene['total'] = -0.0001007275 - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_xr_1(): - asdf = system_1() - asdf.set_opts({'xr': True}) - asdf.compute() - ene = asdf.get_energy() - - expected_ene = blank_ene() - expected_ene['xr'] = expected_ene['exchange_repulsion'] = expected_ene['total'] = 0.0000134716 - assert compare_recursive(expected_ene, ene, atol=1.e-6, return_message=True), 'FAILED' - - -def test_total_1a(): - asdf = system_1() - asdf.set_opts({ - 'elec': True, - 'elec_damp': 'screen', - 'xr': True, - 'pol': True, # 'pol_damp': 'tt', - 'disp': True, - 'disp_damp': 'tt', - 'print': 1 - }) - asdf.compute() - ene = asdf.get_energy() - pprint.pprint(ene) - print('<<< get_opts(): ', asdf.get_opts(), '>>>') - #print('<<< summary(): ', asdf.summary(), '>>>') - print('<<< get_energy():', ene, '>>>') - print('<<< get_atoms(): ', asdf.get_atoms(), '>>>') - print(asdf.energy_summary()) - print(asdf.geometry_summary(units_to_bohr=b2a)) - print(asdf.geometry_summary(units_to_bohr=1.0)) - - expected_ene = blank_ene() - expected_ene['elec'] = expected_ene['electrostatic'] = 0.0002900482 - expected_ene['xr'] = expected_ene['exchange_repulsion'] = 0.0000134716 - expected_ene['pol'] = expected_ene['polarization'] = 0.0002777238 - expected_ene['electrostatic'] - expected_ene['disp'] = expected_ene['dispersion'] = -0.0000989033 - expected_ene['total'] = 0.0001922903 - assert compare(2, asdf.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_values(0.0, asdf.get_frag_charge(1), sys._getframe().f_code.co_name + ': f_chg', atol=1.e-6, return_message=True), 'FAILED' - assert compare(1, asdf.get_frag_multiplicity(1), sys._getframe().f_code.co_name + ': f_mult', return_message=True), 'FAILED' - assert compare('NH3_L', asdf.get_frag_name(1), sys._getframe().f_code.co_name + ': f_name', return_message=True), 'FAILED' - assert compare_recursive(expected_ene, ene, sys._getframe().f_code.co_name + ': ene', atol=1.e-6, return_message=True), 'FAILED' - - -def test_elec_2a(): - asdf = system_2() - asdf.set_opts({'elec': True, 'elec_damp': 'screen'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(0.0015865516, ene['elec'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_elec_2b(): - asdf = system_2() - asdf.set_opts({'elec': True, 'elec_damp': 'overlap'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(0.0017049246, ene['elec'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_pol_2a(): - asdf = system_2() - asdf.set_opts({'elec': True, 'pol': True, 'elec_damp': 'screen'}) - asdf.compute() - ene = asdf.get_energy() - pprint.pprint(ene) - assert compare_values(0.0013685212, ene['total'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_pol_2b(): - asdf = system_2() - asdf.set_opts({'elec': True, 'pol': True, 'elec_damp': 'screen', 'pol_driver': 'direct'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(0.0013685212, ene['total'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_disp_2a(): - asdf = system_2() - asdf.set_opts({'disp': True, 'disp_damp': 'tt'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0014688094, ene['disp'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_disp_2b(): - asdf = system_2() - asdf.set_opts({'disp': True, 'disp_damp': 'overlap'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0015801770, ene['disp'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_xr_2(): - asdf = system_2() - asdf.set_opts({'xr': True}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(0.0008443933, ene['xr'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_total_2a(): - asdf = system_2() - asdf.set_opts({'elec': True, 'pol': True, 'disp': True, 'xr': True, 'elec_damp': 'screen', 'disp_damp': 'tt'}) - asdf.compute() - ene = asdf.get_energy() - assert compare(5, asdf.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag') - assert compare_values(0.0007440865, ene['total'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_elec_3a(): - asdf = system_3() - asdf.set_opts({'elec': True, 'elec_damp': 'screen'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0039531505, ene['elec'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_elec_3b(): - asdf = system_3() - asdf.set_opts({'elec': True, 'elec_damp': 'overlap'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(0.0023592829, ene['elec'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_pol_3a(): - asdf = system_3() - asdf.set_opts({'elec': True, 'pol': True, 'elec_damp': 'screen', 'pol_damp': 'off'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0066095992, ene['total'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_pol_3b(): - asdf = system_3() - asdf.set_opts({'elec': True, 'pol': True, 'elec_damp': 'screen', 'pol_damp': 'off', 'pol_driver': 'direct'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0066095992, ene['total'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_disp_3a(): - asdf = system_3() - asdf.set_opts({'disp': True, 'disp_damp': 'tt'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0173897265, ene['disp'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_disp_3b(): - asdf = system_3() - asdf.set_opts({'disp': True, 'disp_damp': 'overlap'}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0220107872, ene['disp'], atol=1.e-6, return_message=True), 'FAILED' - - -def test_xr_3(): - asdf = system_3() - asdf.set_opts({'xr': True}) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(0.0301402098, ene['xr'], atol=1.e-5, return_message=True), 'FAILED' - - -def test_total_3a(): - asdf = system_3() - asdf.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'screen', - 'disp_damp': 'tt', - 'pol_damp': 'tt' - }) - asdf.compute() - ene = asdf.get_energy() - assert compare(9, asdf.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_values(0.0061408841, ene['total'], sys._getframe().f_code.co_name, atol=1.e-5, return_message=True), 'FAILED' - - -def test_total_4a(): - asdf = system_4() - asdf.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'screen', - 'disp_damp': 'tt', - 'pol_damp': 'tt' - }) - asdf.compute() - ene = asdf.get_energy() - - nfrags = ['ACETONE', 'C2H5OH', 'C6H6', 'CCL4', 'CH3OH', 'CH4', 'CL2', 'DCM', 'DMSO', 'H2', 'H2O', 'NH3'] - mfrags = [1 for fr in range(12)] - cfrags = [0.0 for fr in range(12)] - tnm = sys._getframe().f_code.co_name - assert compare(12, asdf.get_frag_count(), sys._getframe().f_code.co_name + ': nfrag', return_message=True), 'FAILED' - assert compare_recursive({'dummy': cfrags}, {'dummy': asdf.get_frag_charge()}, tnm + ': f_chg', atol=1.e-2, return_message=True), 'FAILED' - assert compare_recursive({'dummy': mfrags}, {'dummy': asdf.get_frag_multiplicity()}, tnm + ': f_mult', atol=1.e-2, return_message=True), 'FAILED' - assert compare_recursive({'dummy': [fr + '_L' for fr in nfrags]}, {'dummy': asdf.get_frag_name()}, tnm + ': f_names', atol=1.e-2, return_message=True), 'FAILED' - assert compare_values(-0.0095597483, ene['total'], sys._getframe().f_code.co_name, atol=1.e-5, return_message=True), 'FAILED' - - -def test_total_4b(): - asdf = system_4() - asdf.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'overlap', - 'disp_damp': 'overlap', - 'pol_damp': 'tt' - }) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0092400662, ene['total'], atol=1.e-5, return_message=True), 'FAILED' - - -def test_total_4c(): - asdf = system_4() - asdf.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'off', - 'disp_damp': 'off', - 'pol_damp': 'tt' - }) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0091278725, ene['total'], atol=1.e-5, return_message=True), 'FAILED' - - -def test_total_4d(): - asdf = system_4() - asdf.set_opts({ - 'elec': True, - 'pol': True, - 'disp': True, - 'xr': True, - 'elec_damp': 'screen', - 'disp_damp': 'tt', - 'pol_damp': 'tt', - 'pol_driver': 'direct' - }) - asdf.compute() - ene = asdf.get_energy() - assert compare_values(-0.0095597483, ene['total'], atol=1.e-5, return_message=True), 'FAILED' - - -if __name__ == '__main__': - function_list = [ test_elec_1a, test_elec_1b, test_elec_2a, test_elec_2b, test_elec_3a, test_elec_3b, - test_pol_1a, test_pol_1b, test_pol_2a, test_pol_2b, test_pol_3a, test_pol_3b, - test_disp_1a, test_disp_1b, test_disp_2a, test_disp_2b, test_disp_3a, test_disp_3b, - test_xr_1, test_xr_2, test_xr_3, - test_total_1a, test_total_2a, test_total_3a, test_total_4a, test_total_4b, test_total_4c, test_total_4d] - tests = function_list - #tests = [item for item in function_list if 'pol' in str(item)] - for f in tests: - print(f'\nComputing {f.__name__}') - f() - diff --git a/lib/pylibefp/tests/test_psi.py b/lib/pylibefp/tests/test_psi.py deleted file mode 100644 index 48d50314..00000000 --- a/lib/pylibefp/tests/test_psi.py +++ /dev/null @@ -1,70 +0,0 @@ -import sys -import pylibefp -from systems import * - -from qcelemental.testing import compare_recursive, compare_values - - -def test_efpefptorque(): - asdf = system_3() - asdf.set_opts({ - 'disp': False, - 'exch': False, - 'elst_damping': 'screen', - 'ind_damping': 'off' - }, - label='psi', - append='psi') # V equiv - #asdf.set_opts({'elec': True, 'pol': True, 'elec_damp': 'screen', 'pol_damp': 'off', 'dertype': 'first'}) # ^ equiv - asdf.compute(do_gradient=True) - ene = asdf.get_energy() - torq = asdf.get_gradient() - - ref = { - 'torque': [ - -0.0014557485, -0.0024650113, -0.0007420245, 0.0018487317, -0.0065430367, -0.0003612802, - -0.0024798509, -0.0002766252, 0.0029343456, -0.0033124877, -0.0048014449, -0.0046442270, - 0.0021341431, 0.0023700691, 0.0015655930, -0.0005188401, -0.0004406075, -0.0016388193, - -0.0020017801, 0.0045394287, 0.0001140076, -0.0011159049, 0.0021766586, -0.0035556589, - -0.0004997047, 0.0037416773, -0.0017226579, 0.0108138324, 0.0056465424, -0.0031926302, - -0.0004161161, -0.0046891120, -0.0017098053, -0.0023800599, 0.0042322597, 0.0105675357, - 0.0007828963, 0.0001744122, -0.0006861146, 0.0003752826, -0.0032331154, -0.0011471607, - 0.0038830634, -0.0039883720, -0.0001194227, 0.0012427711, -0.0026362462, -0.0005023332, - 0.0000530976, 0.0005935332, 0.0003660789, -0.0015382262, -0.0048146666, 0.0026841256 - ] - } # yapf: disable - - assert compare_values(-0.0066095987170644, ene['total'], sys._getframe().f_code.co_name + ': ene', atol=1.e-5, return_message=True), 'FAILED' - assert compare_recursive(ref, {'torque': torq}, sys._getframe().f_code.co_name + ': torq', atol=1.e-6, return_message=True), 'FAILED' - - -def test_efpefp_bz2(): - """psi4/test/libefp/qchem-efp-sp""" - b2a = 0.529177 - a2b = 1.0 / b2a - - asdf = pylibefp.core.efp() - - frags = ['c6h6_l', 'c6h6_l'] - asdf.add_potential(frags) - asdf.add_fragment(frags) - asdf.set_frag_coordinates( - 0, 'xyzabc', [-0.30448173 * a2b, -2.24210052 * a2b, -0.29383131 * a2b, -0.642499, 1.534222, -0.568147]) - asdf.set_frag_coordinates(1, 'xyzabc', - [-0.60075437 * a2b, 1.36443336 * a2b, 0.78647823 * a2b, 3.137879, 1.557344, -2.568550]) - asdf.prepare() - - asdf.set_opts({'disp_damp': 'tt'}, append='psi') - asdf.compute() - ene = asdf.get_energy(label='psi') - - # values copied from q-chem output file - assert compare_values(-0.006945881265, ene['elst'], sys._getframe().f_code.co_name + ': ene elst', atol=1.e-6, return_message=True), 'FAILED' - assert compare_values(0.046915489574, ene['exch'], sys._getframe().f_code.co_name + ': ene exch', atol=1.e-6, return_message=True), 'FAILED' - assert compare_values(-0.000675030191, ene['ind'], sys._getframe().f_code.co_name + ': ene ind', atol=1.e-6, return_message=True), 'FAILED' - assert compare_values(-0.021092526180, ene['disp'], sys._getframe().f_code.co_name + ': ene disp', atol=1.e-6, return_message=True), 'FAILED' - assert compare_values(0.018202051938, ene['total'], sys._getframe().f_code.co_name + ': ene', atol=1.e-6, return_message=True), 'FAILED' - -if __name__ == '__main__': - test_efpefptorque() - test_efpefp_bz2() \ No newline at end of file diff --git a/lib/pylibefp/tests/test_scf.py b/lib/pylibefp/tests/test_scf.py deleted file mode 100644 index 4d1ca339..00000000 --- a/lib/pylibefp/tests/test_scf.py +++ /dev/null @@ -1,483 +0,0 @@ -""" -Reference implementation of RHF/EFP using libefp through PylibEFP. - -Requirements: -NumPy -PylibEFP >=0.6 -Psi4 >=1.2a1.dev507 (c. late Aug 2017) - -References: -SCF in Python from @dgasmith's most excellent Self-Consistent-Field/RHF.py . -SCF/EFP in Psi4 by @andysim, @edeprince3, @ilyak, @loriab -libefp from [Kaliman:2013:2284] - -""" - -__authors__ = "Lori A. Burns" -__credits__ = [ - "Andrew C. Simmonett", "A. Eugene DePrince III", "Ilya A. Kaliman", "Lori A. Burns", "Daniel G. A. Smith" -] - -__copyright__ = "(c) 2014-2017, The Psi4NumPy Developers" -__license__ = "BSD-3-Clause" -__date__ = "2017-08-28" - -import pytest -from addons import * - -import os -import time - -import numpy as np -np.set_printoptions(precision=5, linewidth=200, suppress=True) -from qcelemental.testing import compare, compare_values - -import pylibefp - -print('PyLibEFP loc:', os.path.abspath(pylibefp.__file__)) - - -@using_psi4 -def test_qmefp(): - import psi4 - print('Psi4 loc:', os.path.abspath(psi4.__file__)) - - # Memory for Psi4 in GB - psi4.set_memory('500 MB') - psi4.core.set_output_file("output.dat", False) - - # Memory for numpy in GB - numpy_memory = 2 - - def set_qm_atoms(mol, efpobj): - """Provides list of coordinates of quantum mechanical atoms from - psi4.core.Molecule `mol` to pylibefp.core.efp() `efpobj`. - - """ - ptc = [] - coords = [] - for iat in range(mol.natom()): - ptc.append(mol.charge(iat)) - coords.append(mol.x(iat)) - coords.append(mol.y(iat)) - coords.append(mol.z(iat)) - - efpobj.set_point_charges(ptc, coords) - - def modify_Fock_permanent(mol, nbf, efpobj): - """Computes array of the EFP contribution to the potential felt by - QM atoms, due to permanent EFP moments, for a SCF procedure. - - Requires psi4.core.Molecule `mol`, number of basis functions `nbf`, - and pylibefp.core.efp() `efpobj`. - - """ - # get composition counts from libefp - n_fr = efpobj.get_frag_count() - natoms = efpobj.get_frag_atom_count() - - # get multipoles count, pos'n, values from libefp - # charge + dipoles + quadrupoles + octupoles = 20 - n_mp = efpobj.get_multipole_count() - xyz_mp = np.asarray(efpobj.get_multipole_coordinates()).reshape(n_mp, 3) - val_mp = np.asarray(efpobj.get_multipole_values(verbose=2)).reshape(n_mp, 20) - - # 0 X Y Z XX YY ZZ XY XZ YZ - prefacs = np.array([ 1, 1, 1, 1, 1/3, 1/3, 1/3, 2/3, 2/3, 2/3, - 1/15, 1/15, 1/15, 3/15, 3/15, 3/15, 3/15, 3/15, 3/15, 6/15 - ]) # yapf: disable - # XXX YYY ZZZ XXY XXZ XYY YYZ XZZ YZZ XYZ - - # EFP permanent moment contribution to the Fock Matrix - V2 = np.zeros((nbf, nbf)) - - # Cartesian basis one-electron EFP perturbation - efp_ints = np.zeros((20, nbf, nbf)) - - for imp in range(n_mp): - origin = xyz_mp[imp] - - # get EFP multipole integrals from Psi4 - p4_efp_ints = mints.ao_efp_multipole_potential(origin=origin) - for pole in range(20): - efp_ints[pole] = np.asarray(p4_efp_ints[pole]) - - # add frag atom Z into multipole charge (when pos'n of atom matches mp) - for ifr in range(n_fr): - atoms = efpobj.get_frag_atoms(ifr) - for iat in range(natoms[ifr]): - xyz_atom = [atoms[iat]['x'], atoms[iat]['y'], atoms[iat]['z']] - if np.allclose(xyz_atom, origin, atol=1e-10): - val_mp[imp, 0] += atoms[iat]['Z'] - - # scale multipole integrals by multipole magnitudes. result goes into V - for pole in range(20): - efp_ints[pole] *= -prefacs[pole] * val_mp[imp, pole] - V2 += efp_ints[pole] - - return V2 - - def modify_Fock_induced(nbf, efpobj, verbose=1): - """Returns shared matrix containing the EFP contribution to the potential - felt by QM atoms, due to EFP induced dipoles, in a SCF procedure. - - """ - # get induced dipoles count, pos'n, values from libefp - # dipoles = 3 - n_id = efpobj.get_induced_dipole_count() - xyz_id = np.asarray(efpobj.get_induced_dipole_coordinates(verbose=verbose)).reshape(n_id, 3) - val_id = np.asarray(efpobj.get_induced_dipole_values(verbose=verbose)).reshape(n_id, 3) - val_idt = np.asarray(efpobj.get_induced_dipole_conj_values(verbose=verbose)).reshape(n_id, 3) - - # take average of induced dipole and conjugate - val_id = (val_id + val_idt) * 0.5 - - # EFP induced dipole contribution to the Fock Matrix - V2 = np.zeros((nbf, nbf)) - - # Cartesian basis one-electron EFP perturbation - field_ints = np.zeros((3, nbf, nbf)) - - for iid in range(n_id): - origin = xyz_id[iid] - - # get electric field integrals from Psi4 - p4_field_ints = mints.electric_field(origin=origin) - for pole in range(3): - field_ints[pole] = np.asarray(p4_field_ints[pole]) - - # scale field integrals by induced dipole magnitudes. result goes into V - for pole in range(3): - field_ints[pole] *= -val_id[iid, pole] - V2 += field_ints[pole] - - return V2 - - def field_fn(xyz): - """Compute electric field from electrons in ab initio part for libefp polarization calculation. - - Parameters - ---------- - xyz : list - 3 * n_pt (flat) array of points at which to compute electric field - - Returns - ------- - list - 3 * n_pt (flat) array of electric field at points in `xyz1. - - """ - points = np.array(xyz).reshape(-1, 3) - n_pt = len(points) - - # Cartesian basis one-electron EFP perturbation - field_ints = np.zeros((3, nbf, nbf)) - - # Electric field at points - field = np.zeros((n_pt, 3)) - - for ipt in range(n_pt): - # get electric field integrals from Psi4 - p4_field_ints = mints.electric_field(origin=points[ipt]) - - field[ipt] = [ - np.vdot(density, np.asarray(p4_field_ints[0])) * 2.0, # Ex - np.vdot(density, np.asarray(p4_field_ints[1])) * 2.0, # Ey - np.vdot(density, np.asarray(p4_field_ints[2])) * 2.0, # Ez - ] - - field = np.reshape(field, 3 * n_pt) - - return field - - ref_V2 = np.array( - [[ - -0.02702339455725, -0.00631509453548, -0.00000280084677, -0.00060226624612, 0.00000155158400, - -0.00452046694500, -0.00000038595163, -0.00008299120179, 0.00000021380548, -0.00090142990526, - 0.00000473984815, 0.00000183105977, -0.00091126369988, 0.00000235760871, -0.00090571433548, - -0.00093899785533, -0.00186143580968, -0.00093995668834, -0.00186166418149 - ], - [ - -0.00631509453548, -0.02702339455725, -0.00001910979606, -0.00410918056805, 0.00001058624630, - -0.02063616591789, -0.00001267718384, -0.00272597555850, 0.00000702277450, -0.01445203384431, - 0.00033391900577, 0.00012899688747, -0.01514481783551, 0.00016609189393, -0.01475386897318, - -0.00642763371094, -0.01023119897476, -0.00663585147245, -0.01026009701560 - ], - [ - -0.00000280084677, -0.00001910979606, -0.02665234730712, 0.00037371007562, 0.00014436865150, - -0.00001859005760, -0.01317104219809, 0.00038448758263, 0.00014853213109, -0.00013643690212, - -0.00190980298320, -0.00014163627448, 0.00010970691227, -0.00002569550824, -0.00001652160690, - 0.00553694631171, 0.00296253882599, -0.00592518334643, -0.00307008036331 - ], - [ - -0.00060226624612, -0.00410918056805, 0.00037371007562, -0.02742768609665, 0.00018588404124, - -0.00399742114424, 0.00038448758263, -0.01396874115447, 0.00019124479202, -0.00190980298320, - 0.00010970691227, -0.00002569550824, -0.00553609000895, 0.00005214006927, -0.00185450039426, - -0.00111418876009, -0.00223702838075, -0.00084629056834, -0.00203426014685 - ], - [ - 0.00000155158400, 0.00001058624630, 0.00014436865150, 0.00018588404124, -0.02699015026797, - 0.00001029832686, 0.00014853213109, 0.00019124479202, -0.01351858713356, -0.00014163627448, - -0.00002569550824, -0.00001652160690, 0.00005214006927, -0.00185450039426, 0.00011345627547, - 0.00451469309687, 0.00241810592738, 0.00477138911517, 0.00250189743578 - ], - [ - -0.00452046694500, -0.02063616591789, -0.00001859005760, -0.00399742114424, 0.00001029832686, - -0.02702319749786, -0.00003768753434, -0.00796996845458, 0.00002030483034, -0.01818952603674, - 0.00070524995886, 0.00027244649517, -0.01965271296696, 0.00035079256242, -0.01882701369086, - -0.00987165499275, -0.01795740782584, -0.01115822875565, -0.01834575971991 - ], - [ - -0.00000038595163, -0.00001267718384, -0.01317104219809, 0.00038448758263, 0.00014853213109, - -0.00003768753434, -0.02503648443824, 0.00199702997314, 0.00077269122299, -0.00033902442705, - -0.00294678699585, -0.00039007690599, 0.00030807567722, -0.00006972255302, -0.00003443473716, - 0.00878465177892, 0.00777812963854, -0.01154437574140, -0.00936638912773 - ], - [ - -0.00008299120179, -0.00272597555850, 0.00038448758263, -0.01396874115447, 0.00019124479202, - -0.00796996845458, 0.00199702997314, -0.02918413124002, 0.00099361419288, -0.00294678699585, - 0.00030807567722, -0.00006972255302, -0.00831580669109, 0.00013571897621, -0.00279672819574, - -0.00251085900448, -0.00821286621429, -0.00153039204428, -0.00622386437502 - ], - [ - 0.00000021380548, 0.00000702277450, 0.00014853213109, 0.00019124479202, -0.01351858713356, - 0.00002030483034, 0.00077269122299, 0.00099361419288, -0.02684469027539, -0.00039007690599, - -0.00006972255302, -0.00003443473716, 0.00013571897621, -0.00279672819574, 0.00029057799444, - 0.00789015760008, 0.00719868343548, 0.00944135089382, 0.00814913589233 - ], - [ - -0.00090142990526, -0.01445203384431, -0.00013643690212, -0.00190980298320, -0.00014163627448, - -0.01818952603674, -0.00033902442705, -0.00294678699585, -0.00039007690599, -0.02563070634460, - 0.00066403177471, 0.00035090564283, -0.00910270453424, 0.00007502850470, -0.00874245358696, - -0.00913676610260, -0.01107408168593, -0.01046477748444, -0.01146456481073 - ], - [ - 0.00000473984815, 0.00033391900577, -0.00190980298320, 0.00010970691227, -0.00002569550824, - 0.00070524995886, -0.00294678699585, 0.00030807567722, -0.00006972255302, 0.00066403177471, - -0.00910270453424, 0.00007502850470, 0.00068756471942, 0.00005040470506, 0.00022274776644, - 0.00124025666869, 0.00135413078331, -0.00068224645268, -0.00032923928756 - ], - [ - 0.00000183105977, 0.00012899688747, -0.00014163627448, -0.00002569550824, -0.00001652160690, - 0.00027244649517, -0.00039007690599, -0.00006972255302, -0.00003443473716, 0.00035090564283, - 0.00007502850470, -0.00874245358696, 0.00005040470506, 0.00022274776644, 0.00020687758368, - -0.00412380528180, -0.00051519173670, 0.00491320446628, 0.00097904308284 - ], - [ - -0.00091126369988, -0.01514481783551, 0.00010970691227, -0.00553609000895, 0.00005214006927, - -0.01965271296696, 0.00030807567722, -0.00831580669109, 0.00013571897621, -0.00910270453424, - 0.00068756471942, 0.00005040470506, -0.02840235120105, 0.00033061285791, -0.00923711128151, - -0.00458459601546, -0.01138951947581, -0.00454371602298, -0.01120759511573 - ], - [ - 0.00000235760871, 0.00016609189393, -0.00002569550824, 0.00005214006927, -0.00185450039426, - 0.00035079256242, -0.00006972255302, 0.00013571897621, -0.00279672819574, 0.00007502850470, - 0.00005040470506, 0.00022274776644, 0.00033061285791, -0.00923711128151, 0.00037744020930, - 0.00095088751145, 0.00091755913622, 0.00066686324895, 0.00079498664458 - ], - [ - -0.00090571433548, -0.01475386897318, -0.00001652160690, -0.00185450039426, 0.00011345627547, - -0.01882701369086, -0.00003443473716, -0.00279672819574, 0.00029057799444, -0.00874245358696, - 0.00022274776644, 0.00020687758368, -0.00923711128151, 0.00037744020930, -0.02691937643507, - -0.00793049330280, -0.01147295613562, -0.00845374029895, -0.01156033431781 - ], - [ - -0.00093899785533, -0.00642763371094, 0.00553694631171, -0.00111418876009, 0.00451469309687, - -0.00987165499275, 0.00878465177892, -0.00251085900448, 0.00789015760008, -0.00913676610260, - 0.00124025666869, -0.00412380528180, -0.00458459601546, 0.00095088751145, -0.00793049330280, - -0.01785633292778, -0.01175654591020, -0.00144863365096, -0.00543904115350 - ], - [ - -0.00186143580968, -0.01023119897476, 0.00296253882599, -0.00223702838075, 0.00241810592738, - -0.01795740782584, 0.00777812963854, -0.00821286621429, 0.00719868343548, -0.01107408168593, - 0.00135413078331, -0.00051519173670, -0.01138951947581, 0.00091755913622, -0.01147295613562, - -0.01175654591020, -0.01842598268335, -0.00600898660138, -0.01416862694275 - ], - [ - -0.00093995668834, -0.00663585147245, -0.00592518334643, -0.00084629056834, 0.00477138911517, - -0.01115822875565, -0.01154437574140, -0.00153039204428, 0.00944135089382, -0.01046477748444, - -0.00068224645268, 0.00491320446628, -0.00454371602298, 0.00066686324895, -0.00845374029895, - -0.00144863365096, -0.00600898660138, -0.02521907195360, -0.01660151455045 - ], - [ - -0.00186166418149, -0.01026009701560, -0.00307008036331, -0.00203426014685, 0.00250189743578, - -0.01834575971991, -0.00936638912773, -0.00622386437502, 0.00814913589233, -0.01146456481073, - -0.00032923928756, 0.00097904308284, -0.01120759511573, 0.00079498664458, -0.01156033431781, - -0.00543904115350, -0.01416862694275, -0.01660151455045, -0.02521511777687 - ]]) - - mol = psi4.geometry(""" - units bohr - 0 1 - O1 0.000000000000 0.000000000000 0.224348285559 - H2 -1.423528800232 0.000000000000 -0.897393142237 - H3 1.423528800232 0.000000000000 -0.897393142237 - symmetry c1 - no_com - no_reorient - """) - - # <-- efp - # [Kaliman:2013:2284] Fig. 4 -- Initialize EFP - efpmol = pylibefp.core.efp() - # [Kaliman:2013:2284] Fig. 4 -- Set fragment coordinates - frags = ['h2o', 'nh3', 'nh3'] - efpmol.add_potential(frags) - efpmol.add_fragment(frags) - efpmol.set_frag_coordinates(0, 'xyzabc', - [-4.014110144291, 2.316749370493, -1.801514729931, -2.902133, 1.734999, -1.953647]) - efpmol.set_frag_coordinates(1, 'xyzabc', - [1.972094713645, 3.599497221584, 5.447701074734, -1.105309, 2.033306, -1.488582]) - efpmol.set_frag_coordinates(2, 'xyzabc', - [-7.876296399270, -1.854372164887, -2.414804197762, 2.526442, 1.658262, -2.742084]) - efpmol.prepare() - efpmol.set_opts({}, append='psi') - efpmol.set_electron_density_field_fn(field_fn) - # --> efp - - psi4.set_options({'basis': '6-31g*', 'scf_type': 'pk', 'e_convergence': 1e-8}) - - # Set defaults - maxiter = 40 - E_conv = 1.0E-6 - D_conv = 1.0E-3 - - # Integral generation from Psi4's MintsHelper - wfn = psi4.core.Wavefunction.build(mol, psi4.core.get_global_option('BASIS')) - t = time.time() - mints = psi4.core.MintsHelper(wfn.basisset()) - S = np.asarray(mints.ao_overlap()) - - # Get nbf and ndocc for closed shell molecules - nbf = S.shape[0] - ndocc = wfn.nalpha() - - print('\nNumber of occupied orbitals: %d' % ndocc) - print('Number of basis functions: %d' % nbf) - - # Run a quick check to make sure everything will fit into memory - I_Size = (nbf**4) * 8.e-9 - print("\nSize of the ERI tensor will be %4.2f GB." % I_Size) - - # Estimate memory usage - memory_footprint = I_Size * 1.5 - if I_Size > numpy_memory: - psi4.core.clean() - raise Exception("Estimated memory utilization (%4.2f GB) exceeds numpy_memory \ - limit of %4.2f GB." % (memory_footprint, numpy_memory)) - - # Compute required quantities for SCF - V = np.asarray(mints.ao_potential()) - T = np.asarray(mints.ao_kinetic()) - I = np.asarray(mints.ao_eri()) - - print('\nTotal time taken for integrals: %.3f seconds.' % (time.time() - t)) - - t = time.time() - - # Build H_core - H = T + V - - # <-- efp: add in permanent moment contribution and cache - Vefp = modify_Fock_permanent(mol, nbf, efpmol) - assert compare(1, np.allclose(Vefp, ref_V2), 'EFP permanent Fock contrib') - H = H + Vefp - Horig = H.copy() - set_qm_atoms(mol, efpmol) - # --> efp - - # Orthogonalizer A = S^(-1/2) using Psi4's matrix power. - A = mints.ao_overlap() - A.power(-0.5, 1.e-16) - A = np.asarray(A) - - # Calculate initial core guess - Hp = A.dot(H).dot(A) - e, C2 = np.linalg.eigh(Hp) - C = A.dot(C2) - Cocc = C[:, :ndocc] - D = np.einsum('pi,qi->pq', Cocc, Cocc) - - print('\nTotal time taken for setup: %.3f seconds' % (time.time() - t)) - - print('QM/EFP: iterating Total Energy including QM/EFP Induction') - t = time.time() - E = 0.0 - Enuc = mol.nuclear_repulsion_energy() - Eold = 0.0 - Dold = np.zeros_like(D) - - for SCF_ITER in range(1, maxiter + 1): - - # <-- efp: add contribution to Fock matrix - H = Horig - verbose_dipoles = 1 if (SCF_ITER == 1) else 0 - # [Kaliman:2013:2284] Fig. 4 -- Compute electric field from wavefunction - # [Kaliman:2013:2284] Fig. 4 -- Compute electric field from induced dipoles - Vefp = modify_Fock_induced(nbf, efpmol, verbose=verbose_dipoles) - H = H + Vefp - # --> efp - - # Build fock matrix - J = np.einsum('pqrs,rs->pq', I, D) - K = np.einsum('prqs,rs->pq', I, D) - F = H + J * 2 - K - - diis_e = np.einsum('ij,jk,kl->il', F, D, S) - np.einsum('ij,jk,kl->il', S, D, F) - diis_e = A.dot(diis_e).dot(A) - - # SCF energy and update - # [Kaliman:2013:2284] Fig. 4 -- Compute QM wavefunction - SCF_E = np.einsum('pq,pq->', F + H, D) + Enuc - dRMS = np.mean(diis_e**2)**0.5 - - # <-- efp: add contribution to energy - density = D - # [Kaliman:2013:2284] Fig. 4 -- Compute EFP induced dipoles - efp_wfn_dependent_energy = efpmol.get_wavefunction_dependent_energy() - SCF_E += efp_wfn_dependent_energy - # --> efp - - print('SCF Iteration %3d: Energy = %4.16f dE = % 1.5E dRMS = %1.5E dEFP = %12.8f' % - (SCF_ITER, SCF_E, (SCF_E - Eold), dRMS, efp_wfn_dependent_energy)) - if (abs(SCF_E - Eold) < E_conv) and (dRMS < D_conv): - break - - Eold = SCF_E - Dold = D - - # Diagonalize Fock matrix - Fp = A.dot(F).dot(A) - e, C2 = np.linalg.eigh(Fp) - C = A.dot(C2) - Cocc = C[:, :ndocc] - D = np.einsum('pi,qi->pq', Cocc, Cocc) - - if SCF_ITER == maxiter: - clean() - raise Exception("Maximum number of SCF cycles exceeded.") - - # <-- efp - efpmol.compute() - efpene = efpmol.get_energy(label='psi') - # [Kaliman:2013:2284] Fig. 4 -- Compute one electron EFP contributions to Hamiltonian - efp_wfn_independent_energy = efpene['total'] - efpene['ind'] - SCF_E += efp_wfn_independent_energy - print(efpmol.energy_summary(scfefp=SCF_E, label='psi')) - # --> efp - - print('Total time for SCF iterations: %.3f seconds \n' % (time.time() - t)) - - # references confirmed against Q-Chem & Psi4 - assert compare_values(0.2622598847, efpene['total'] - efpene['ind'], 'EFP corr to SCF', atol=1.e-6) - assert compare_values(-0.0117694790, efpene['ind'], 'QM-EFP Indc', atol=1.e-6) - assert compare_values(-0.0021985285, efpene['disp'], 'EFP-EFP Disp', atol=1.e-6) - assert compare_values(0.0056859871, efpene['exch'], 'EFP-EFP Exch', atol=1.e-6) - assert compare_values(0.2504904057, efpene['total'], 'EFP-EFP Totl', atol=1.e-6) - assert compare_values(-76.0139362744, SCF_E, 'SCF', atol=1.e-6) - efpmol.clean() - print("All passed!") - - -if __name__ == '__main__': - test_qmefp() diff --git a/lib/pylibefp/wrapper.py b/lib/pylibefp/wrapper.py deleted file mode 100644 index 6921ff67..00000000 --- a/lib/pylibefp/wrapper.py +++ /dev/null @@ -1,2051 +0,0 @@ -# -# @BEGIN LICENSE -# -# pylibefp/wrapper/wrapper.py: -# -# Copyright (c) 2017-2019 The Psi4 Developers -# -# All rights reserved. Use of this source code is governed by a -# BSD-style license that can be found in the LICENSE file. -# -# @END LICENSE -# - -import os -import re -import sys -import math -import functools -from pathlib import Path -from typing import Dict - -import qcelemental as qcel - -from . import core -from .exceptions import Fatal, NoMemory, FileNotFound, EFPSyntaxError, UnknownFragment, PolNotConverged, PyEFPSyntaxError - -_lbtl = { - 'libefp': {}, - 'psi': { - 'elec': 'elst', - 'pol': 'ind', - 'xr': 'exch', - 'qq': 'charge_charge', - 'lj': 'lennard-jones', - 'elec_damp': 'elst_damping', - 'pol_damp': 'ind_damping', - 'disp_damp': 'disp_damping', - 'pol_driver': 'ind_driver', - 'ai_elec': 'qm_elst', - 'ai_pol': 'qm_ind', - 'ai_disp': 'qm_disp', - 'ai_xr': 'qm_exch', - 'ai_chtr': 'qm_chtr', - 'ai_qq': 'qm_qq', - }, -} - - -def _rekey(rawdict, label): - newdict = rawdict.copy() - for key in rawdict.keys(): - topic = _lbtl[label].get(key, key) - newdict[topic] = newdict.pop(key) - return newdict - - -def _result_to_error(res, msg=''): - - if res == core.efp_result.EFP_RESULT_SUCCESS: - return - elif res == core.efp_result.EFP_RESULT_FATAL: - raise Fatal(msg) - elif res == core.efp_result.EFP_RESULT_NO_MEMORY: - raise NoMemory(msg) - elif res == core.efp_result.EFP_RESULT_FILE_NOT_FOUND: - raise FileNotFound(msg) - elif res == core.efp_result.EFP_RESULT_SYNTAX_ERROR: - raise EFPSyntaxError(msg) - elif res == core.efp_result.EFP_RESULT_UNKNOWN_FRAGMENT: - raise UnknownFragment(msg) - elif res == core.efp_result.EFP_RESULT_POL_NOT_CONVERGED: - raise PolNotConverged(msg) - - -def prepare(efpobj): - """Prepare the calculation after all fragments added. - - Returns - ------- - None - - """ - res = efpobj._efp_prepare() - _result_to_error(res) - - -def compute(efpobj, do_gradient=False): - """Perform the EFP computation. - - Parameters - ---------- - do_gradient : bool, optional - If True, compute the gradient in addition to energy. - - Returns - ------- - None - - """ - # efp_compute already does pairwise, enable_pairwise just saves the pairwise info - # - res = efpobj._efp_compute(do_gradient) - _result_to_error(res) - -def add_potential(efpobj, potential, fragpath='LIBRARY', duplicates_ok=False): - """Searches for EFP fragments and adds to `efpobj`. - - Parameters - ---------- - potential : str or list - Single fragment name or a list of fragments, with or without - ".efp" extension. - fragpath : string, optional - String with ":"-separated paths that may include absolute - paths, relative paths, "$"-marked environment variables, and - the word LIBRARY. Relative paths and environment variables will - be expanded. "LIBRARY" will be expanded to the native libefp - fragment library. - duplicates_ok : bool, optional - Whether to continue or to return pylibefp.Fatal if asked - to load a duplicate potential according to libefp default - behavior. The `potential` list is always filtered to avoid - duplicates. Activating `duplicates_ok` additionally allows - repeated calls to this function to add duplicate potentials. - - Returns - ------- - None - - .. versionchanged:: 1.9 - Now handles `_L` fragments by only looking in LIBRARY paths for these. - Also now handles "deep" library layouts. Unlike C libefp, a fragment - without _L extension is sought in all fraglib paths, including LIBRARY, - if present. - - """ - - print('POTENTIAL ', potential) - paths = [] - library_paths = [] - for pth in fragpath.split(os.pathsep): - if pth == 'LIBRARY': - for lst in [paths, library_paths]: - for spth in '/Users/lyuda/LIBEFP/libefp_skp_may2025/share/libefp/fraglib;/Users/lyuda/LIBEFP/libefp_skp_may2025/share/libefp/fraglib/databases'.split(';'): - lst.append(spth) - #lst.append('/opt/anaconda1anaconda2anaconda3/share/libefp/fraglib') - #lst.append('/opt/anaconda1anaconda2anaconda3/share/libefp/fraglib/databases') - #lst.append('/opt/anaconda1anaconda2anaconda3/Library/share/libefp/fraglib') - #lst.append('/opt/anaconda1anaconda2anaconda3/Library/share/libefp/fraglib/databases') - #lst.append('/opt/anaconda1anaconda2anaconda3/Library/share/libefp/fraglib') - #lst.append('/opt/anaconda1anaconda2anaconda3/Library/share/libefp/fraglib/databases') - for spth in ''.split(';'): - lst.append(str((Path('/Users/lyuda/LIBEFP/libefp_skp_may2025/python') / '..' / spth).resolve())) - else: - paths.append(os.path.expandvars(os.path.expanduser(pth))) - - # locate efpfrags full path name - abspath_pots = [] - if isinstance(potential, str): - potential = [potential] - uniq_pots = list(set(potential)) - for pot in uniq_pots: - pathpot = Path(pot).with_suffix('.efp') - search_paths = [] - - if pathpot.stem.upper().endswith('_L'): - # if "frag_L", only search for "LIBRARY/frag.efp" - file_pot_name = pathpot.with_name(str(pathpot.stem)[:-2]).with_suffix('.efp') - for pth in library_paths: - search_paths.append((pth / file_pot_name).resolve()) - else: - # otherwise, search all "/frag.efp", possibly incl. LIBRARY - for pth in paths: - search_paths.append((pth / pathpot).resolve()) - - for pth in search_paths: - if pth.is_file(): - abspath_pots.append(str(pth)) - break - - # load the potentials - for ipot, pot in enumerate(abspath_pots): - res = efpobj._efp_add_potential(pot) - try: - _result_to_error(res, uniq_pots[ipot]) - except Fatal as e: - if duplicates_ok: - pass - else: - raise Fatal('Invalid fragment name (probably already added): {}'.format(uniq_pots[ipot])) - - print(r""" EFP fragment {} read from {}""".format(uniq_pots[ipot], pot)) - - -def add_fragment(efpobj, fragments): - """Registers EFP fragments to `efpobj` in order. - - Parameters - ---------- - fragments : list of str - Names of fragments to define the EFP subsystem. - - .. versionchanged:: 1.9 - Fragments are checking `_L` extensions for library files, too. - - Returns - ------- - None - - """ - if isinstance(fragments, str): - fragments = [fragments] - for frag in fragments: - res = efpobj._efp_add_fragment(frag) - try: - _result_to_error(res, frag) - except UnknownFragment as e: - res = efpobj._efp_add_fragment(frag + "_L") - _result_to_error(res, frag) - - -#def add_ligand(efpobj, ligand_index): -# """Adds ligand to `efpobj` -# -# Parameters -# ---------- -# ligand_index : index of the ligand -# -# Returns -# ------- -# None -# -# """ -# res = efpobj._efp_add_ligand(ligand_index) -# _result_to_error(res) - - - -def get_opts(efpobj, label='libefp'): - """Returns the options state of *efpobj* as a dictionary. - - Parameters - ---------- - label : {'libefp', 'psi'}, optional - Returned dictionary keys are identical to libefp efp_opts struct - names unless custom renaming requested via `label`. - - Returns - ------- - dict - Current options state of `efpobj` translated into bools, strings, - and floats, rather than libefp custom datatypes. - - """ - opts = core.efp_opts() - res = efpobj._efp_get_opts(opts) - _result_to_error(res) - - dopts = {} - - dopts['elec'] = bool(opts.terms & core.efp_term.EFP_TERM_ELEC) - dopts['pol'] = bool(opts.terms & core.efp_term.EFP_TERM_POL) - dopts['disp'] = bool(opts.terms & core.efp_term.EFP_TERM_DISP) - dopts['xr'] = bool(opts.terms & core.efp_term.EFP_TERM_XR) - dopts['chtr'] = bool(opts.terms & core.efp_term.EFP_TERM_CHTR) - dopts['qq'] = bool(opts.terms & core.efp_term.EFP_TERM_QQ) # SKP - dopts['lj'] = bool(opts.terms & core.efp_term.EFP_TERM_LJ) # SKP - - dopts['spec_elec'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_ELEC) # SKP - dopts['spec_pol'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_POL) # SKP - dopts['spec_disp'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_DISP) # SKP - dopts['spec_xr'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_XR) # SKP - dopts['spec_chtr'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_CHTR) # SKP - dopts['spec_qq'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_QQ) # SKP - dopts['spec_lj'] = bool(opts.special_terms & core.efp_special_term.EFP_SPEC_TERM_LJ) # SKP - - dopts['elec_damp'] = { - core.EFP_ELEC_DAMP_SCREEN: 'screen', - core.EFP_ELEC_DAMP_OVERLAP: 'overlap', - core.EFP_ELEC_DAMP_OFF: 'off', - }[opts.elec_damp] - - dopts['pol_damp'] = { - core.EFP_POL_DAMP_TT: 'tt', - core.EFP_POL_DAMP_OFF: 'off', - }[opts.pol_damp] - - dopts['disp_damp'] = { - core.EFP_DISP_DAMP_TT: 'tt', - core.EFP_DISP_DAMP_OVERLAP: 'overlap', - core.EFP_DISP_DAMP_OFF: 'off', - }[opts.disp_damp] - - dopts['pol_damp_tt_value'] = opts.pol_damp_tt_value - dopts['enable_pbc'] = bool(opts.enable_pbc) - dopts['enable_elpot'] = bool(opts.enable_elpot) - dopts['enable_cutoff'] = bool(opts.enable_cutoff) - dopts['swf_cutoff'] = opts.swf_cutoff - dopts['xr_cutoff'] = opts.xr_cutoff - dopts['special_fragment'] = opts.special_fragment - dopts['enable_pairwise'] = bool(opts.enable_pairwise) # SKP - dopts['symmetry'] = bool(opts.symmetry) # SKP - - dopts['symm_frag'] = { - core.EFP_SYMM_FRAG_FRAG: 'frag', - core.EFP_SYMM_FRAG_LIST: 'list', - }[opts.symm_frag] - - dopts['ligand'] = opts.ligand # SKP - dopts['print'] = opts.print - - dopts['pol_driver'] = { - core.EFP_POL_DRIVER_ITERATIVE: 'iterative', - core.EFP_POL_DRIVER_DIRECT: 'direct', - }[opts.pol_driver] - - dopts['ai_elec'] = bool(opts.terms & core.efp_term.EFP_TERM_AI_ELEC) - dopts['ai_pol'] = bool(opts.terms & core.efp_term.EFP_TERM_AI_POL) - dopts['ai_disp'] = bool(opts.terms & core.efp_term.EFP_TERM_AI_DISP) - dopts['ai_xr'] = bool(opts.terms & core.efp_term.EFP_TERM_AI_XR) - dopts['ai_chtr'] = bool(opts.terms & core.efp_term.EFP_TERM_AI_CHTR) - dopts['ai_qq'] = bool(opts.terms & core.efp_term.EFP_TERM_AI_QQ) # SKP - - return _rekey(dopts, label=label) - - -def set_opts(efpobj, dopts, label='libefp', append='libefp'): - """Sets the options state of `efpobj` from dictionary `dopts`. - - Parameters - ---------- - dopts : dict - Input dict with keys from libefp efp_opts (see `label`) and - values bools, strings, floats, and ints, as appropriate, rather - than libefp custom datatypes. - label : {'libefp', 'psi'}, optional - Input `dopts` keys are read as libefp efp_opts struct names or - by the custom translation set defined for `label`. - append : {'libefp', 'psi', 'append'}, optional - When ``libefp``, input `dopts` keys are applied to the default - (generally OFF) efp_opts state. When ``psi``, input `dopts` - keys are applied to the default (generally ON) Psi efp_opts - state. When ``append``, input `dopts` keys are applied to the - current *efpobj* opt_opts state. - - Returns - ------- - dict - After setting the options state, `efpobj` is queried as to the - current options state, which is then returned. - - """ - # warn on stray dopts keys - allowed = [ - 'elec', 'pol', 'disp', 'xr', 'elec_damp', 'pol_damp', 'disp_damp', - 'pol_damp_tt_value', 'enable_pbc', 'enable_elpot', 'enable_cutoff', 'swf_cutoff', 'xr_cutoff', - 'pol_driver', 'ai_elec', 'ai_pol', 'enable_pairwise', 'ligand', 'symmetry', 'symm_frag', - 'spec_elec', 'spec_pol', 'spec_disp', 'spec_xr', 'spec_chtr', 'ai_qq', 'qq', 'lj', 'special_fragment', - 'spec_qq', 'spec_lj', 'print' - ] - label_allowed = [_lbtl[label].get(itm, itm) for itm in allowed] - for key in dopts.keys(): - if key not in label_allowed: - print('Warning: unrecognized key {}'.format(key)) - trues = [True, 1, 'yes', 'true', 'on'] - falses = [False, 0, 'no', 'false', 'off'] - - # prepare base options state for dopts - opts = core.efp_opts() - # default values of parameters - if append == 'libefp': - opts.ligand = -100 - opts.special_fragment = -100 - #opts.terms |= core.efp_term.EFP_TERM_ELEC - #opts.terms |= core.efp_term.EFP_TERM_POL - #opts.terms |= core.efp_term.EFP_TERM_DISP - #opts.terms |= core.efp_term.EFP_TERM_XR - opts.elec_damp = core.EFP_ELEC_DAMP_SCREEN - opts.pol_damp = core.EFP_POL_DAMP_TT - opts.disp_damp = core.EFP_DISP_DAMP_OVERLAP - elif append == 'psi': - opts.terms |= core.efp_term.EFP_TERM_ELEC - opts.terms |= core.efp_term.EFP_TERM_POL - opts.terms |= core.efp_term.EFP_TERM_DISP - opts.terms |= core.efp_term.EFP_TERM_XR - opts.elec_damp = core.EFP_ELEC_DAMP_SCREEN - opts.pol_damp = core.EFP_POL_DAMP_TT - opts.disp_damp = core.EFP_DISP_DAMP_OVERLAP - opts.terms |= core.efp_term.EFP_TERM_AI_ELEC - opts.terms |= core.efp_term.EFP_TERM_AI_POL - opts.ligand = -100 - opts.special_fragment = -100 - #elif append == 'qchem': - # # q-chem and psi4 have different defaults for at least this option - # opts.disp_damp = core.EFP_DISP_DAMP_TT - elif append == 'append': - res = efpobj._efp_get_opts(opts) - _result_to_error(res) - else: - raise PyEFPSyntaxError('Unrecognized opts default set: {}'.format(append)) - - # apply dopts to options state - topic = _lbtl[label].get('elec', 'elec') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_ELEC - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_ELEC - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('pol', 'pol') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_POL - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_POL - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('disp', 'disp') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_DISP - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_DISP - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('xr', 'xr') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_XR - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_XR - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) -#========== SKP changes ======================================================================# - topic = _lbtl[label].get('qq', 'qq') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_QQ - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_QQ - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('lj', 'lj') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_LJ - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_LJ - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('spec_qq', 'spec_qq') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_special_term.EFP_SPEC_TERM_QQ - elif dopts[topic] in falses: - opts.terms &= ~core.efp_special_term.EFP_SPEC_TERM_QQ - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('spec_lj', 'spec_lj') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_special_term.EFP_SPEC_TERM_LJ - elif dopts[topic] in falses: - opts.terms &= ~core.efp_special_term.EFP_SPEC_TERM_LJ - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('spec_elec', 'spec_elec') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_special_term.EFP_SPEC_TERM_ELEC - elif dopts[topic] in falses: - opts.terms &= ~core.efp_special_term.EFP_SPEC_TERM_ELEC - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('spec_pol', 'spec_pol') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_special_term.EFP_SPEC_TERM_POL - elif dopts[topic] in falses: - opts.terms &= ~core.efp_special_term.EFP_SPEC_TERM_POL - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('spec_xr', 'spec_xr') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_special_term.EFP_SPEC_TERM_XR - elif dopts[topic] in falses: - opts.terms &= ~core.efp_special_term.EFP_SPEC_TERM_XR - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - - topic = _lbtl[label].get('spec_disp', 'spec_disp') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_special_term.EFP_SPEC_TERM_DISP - elif dopts[topic] in falses: - opts.terms &= ~core.efp_special_term.EFP_SPEC_TERM_DISP - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - -#================================================================================================# - # may be enabled in a future libefp release - # topic = _lbtl[label].get('chtr', 'chtr') - - topic = _lbtl[label].get('elec_damp', 'elec_damp') - if topic in dopts: - try: - opts.elec_damp = { - 'screen': core.EFP_ELEC_DAMP_SCREEN, - 'overlap': core.EFP_ELEC_DAMP_OVERLAP, - 'off': core.EFP_ELEC_DAMP_OFF, - }[dopts[topic].lower()] - except KeyError: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [screen/overlap/off] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('pol_damp', 'pol_damp') - if topic in dopts: - try: - opts.pol_damp = { - 'tt': core.EFP_POL_DAMP_TT, - 'off': core.EFP_POL_DAMP_OFF, - }[dopts[topic].lower()] - except KeyError: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [tt/off] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('disp_damp', 'disp_damp') - if topic in dopts: - try: - opts.disp_damp = { - 'overlap': core.EFP_DISP_DAMP_OVERLAP, - 'tt': core.EFP_DISP_DAMP_TT, - 'off': core.EFP_DISP_DAMP_OFF, - }[dopts[topic].lower()] - except KeyError: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [overlap/tt/off] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('enable_pbc', 'enable_pbc') - if topic in dopts: - if dopts[topic] in trues: - opts.enable_pbc = 1 - elif dopts[topic] in falses: - opts.enable_pbc = 0 - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('enable_elpot', 'enable_elpot') - if topic in dopts: - if dopts[topic] in trues: - opts.enable_elpot = 1 - elif dopts[topic] in falses: - opts.enable_elpot = 0 - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('symmetry', 'symmetry') - if topic in dopts: - if dopts[topic] in trues: - opts.symmetry = 1 - elif dopts[topic] in falses: - opts.symmetry = 0 - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('symm_frag', 'symm_frag') - if topic in dopts: - try: - opts.symm_frag = { - 'frag': core.EFP_SYMM_FRAG_FRAG, - 'list': core.EFP_SYMM_FRAG_LIST, - }[dopts[topic].lower()] - except KeyError: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [frag/list] {}: {}'.format(topic, dopts[topic])) - - # PAIRWISE - SKP - topic = _lbtl[label].get('enable_pairwise', 'enable_pairwise') - if topic in dopts: - if dopts[topic] in trues: - opts.enable_pairwise = 1 - elif dopts[topic] in falses: - opts.enable_pairwise = 0 - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) -# LIGAND NUMBER - SKP - topic = _lbtl[label].get('ligand', 'ligand') - if topic in dopts: - ligand_idx = dopts[topic] - if not isinstance(ligand_idx, int): - raise TypeError(f"ligand value must be an integer, got: {ligand_idx}") - if ligand_idx >= efpobj.get_frag_count(): - raise ValueError(f"Invalid ligand index: {ligand_idx}, only {efpobj.get_frag_count()} fragments present.") - opts.ligand = ligand_idx - -# SPECIAL-FRAGMENT NUMBER - SKP - topic = _lbtl[label].get('special_fragment', 'special_fragment') - if topic in dopts: - special_frag_idx = dopts[topic] - if not isinstance(special_frag_idx, int): - raise TypeError(f"special_fragment value must be an integer, got: {special_frag_idx}") - if special_frag_idx >= efpobj.get_frag_count(): - raise ValueError(f"Invalid special_fragment index: {special_frag_idx}, only {efpobj.get_frag_count()} fragments present.") - opts.special_fragment = special_frag_idx - - topic = _lbtl[label].get('enable_cutoff', 'enable_cutoff') - if topic in dopts: - if dopts[topic] in trues: - opts.enable_cutoff = 1 - elif dopts[topic] in falses: - opts.enable_cutoff = 0 - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('swf_cutoff', 'swf_cutoff') - if topic in dopts: - opts.swf_cutoff = float(dopts[topic]) - - topic = _lbtl[label].get('xr_cutoff', 'xr_cutoff') - if topic in dopts: - opts.xr_cutoff = float(dopts[topic]) - - topic = _lbtl[label].get('print', 'print') - if topic in dopts: - opts.print = int(dopts[topic]) - - topic = _lbtl[label].get('pol_driver', 'pol_driver') - if topic in dopts: - try: - opts.pol_driver = { - 'iterative': core.EFP_POL_DRIVER_ITERATIVE, - 'direct': core.EFP_POL_DRIVER_DIRECT, - }[dopts[topic].lower()] - except KeyError: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [iterative/direct] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('pol_damp_tt_value', 'pol_damp_tt_value') - if topic in dopts: - opts.pol_damp_tt_value = float(dopts[topic]) - else: - opts.pol_damp_tt_value = 0.6 # libefp default set in efpmd - - topic = _lbtl[label].get('ai_elec', 'ai_elec') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_AI_ELEC - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_AI_ELEC - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) - - topic = _lbtl[label].get('ai_pol', 'ai_pol') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_AI_POL - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_AI_POL - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) -#=================== SKP addition ===================================================# - topic = _lbtl[label].get('ai_qq', 'ai_qq') - if topic in dopts: - if dopts[topic] in trues: - opts.terms |= core.efp_term.EFP_TERM_AI_QQ - elif dopts[topic] in falses: - opts.terms &= ~core.efp_term.EFP_TERM_AI_QQ - else: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [T/F] {}: {}'.format(topic, dopts[topic])) -#======================================================================================# - # may be enabled in a future libefp release - # topic = _lbtl[label].get('ai_disp', 'ai_disp') - # topic = _lbtl[label].get('ai_xr', 'ai_xr') - # topic = _lbtl[label].get('ai_chtr', 'ai_chtr') - -# set some defaults - if opts.xr_cutoff == 0 and opts.enable_cutoff == 1: - opts.xr_cutoff = opts.swf_cutoff - - - # set computed options state - res = efpobj._efp_set_opts(opts) - _result_to_error(res) - - # we need to initialize the ligand structure if pairwise calcs are requested - # do it here - there is no other time before compute starts... - if opts.enable_pairwise == 1 and opts.ligand >= 0: - efpobj._efp_add_ligand(opts.ligand) - - # prepares symmetry info for symmetric crystal calculations - res = efpobj._efp_set_symmlist() - _result_to_error(res) - - return efpobj.get_opts(label=label) - - -def set_periodic_box(efpobj, xyz, alpha=90.0, beta=90.0, gamma=90.0): - """Set periodic box size. - - Parameters - ---------- - xyz : list - (3,) Box sizes in three dimensions [x, y, z] in Bohr. - alpha - Unit cell alpha angle in degrees. - beta - Unit cell beta angle in degrees. - gamma - Unit cell gamma angle in degrees. - - Returns - ------- - None - - .. versionchanged:: 1.9 - Parameters alpha, beta, and gamma added. - - """ - - if len(xyz) == 3: - res = efpobj._efp_set_periodic_box(xyz[0], xyz[1], xyz[2], alpha, beta, gamma) - _result_to_error(res) - elif len(xyz) == 6: - res = efpobj._efp_set_periodic_box(xyz[0], xyz[1], xyz[2], xyz[3], xyz[4], xyz[5]) - _result_to_error(res) - else : - raise PyEFPSyntaxError('Invalid periodic box setting: {}'.format(xyz)) - - (res, xyzabc) = efpobj._efp_get_periodic_box() - _result_to_error(res) - - -def get_periodic_box(efpobj): - """Get periodic box size. - - Returns - ------- - list - Box sizes in three dimensions [x, y, z] in Bohr. - And box angles [alpha, beta, gamma] in degrees. - - .. versionchanged:: 1.9 - Return size extended from 3 to 6 to include angles. - - """ - (res, xyzabc) = efpobj._efp_get_periodic_box() - _result_to_error(res) - - return xyzabc - - -#def opts_summary(efpobj, labels='libefp'): -# -# opts = efpobj.get_opts() -## py::dict opts = opts_to_dict(efp); -# -# elec = 'Electrostatics' -# xr = 'Exchange' -# disp = 'Dispersion' -# if labels == 'libefp': -# pol = 'Polarization' -# elif labels == 'psi4': -# pol = 'Induction' -# -# text = '' -# text += '\n ==> EFP/EFP Setup <==\n\n' -# text += ' {:<30} {:12}\n'.format(elec + ' enabled?:', 'true' if opts["elec"] else 'false') -# text += ' {:<30} {:12}\n'.format(pol + ' enabled?:', 'true' if opts["pol"] else 'false') -# text += ' {:<30} {:12}\n'.format(disp + ' enabled?:', 'true' if opts["disp"] else 'false') -# text += ' {:<30} {:12}\n'.format(xr + ' enabled?:', 'true' if opts["xr"] else 'false') -# text += ' {:<30} {:12}\n'.format('Charge-Transfer enabled?:', 'undefined') -# -# text += '\n {:<30} {:12}\n'.format(elec + ' damping:', opts["elec_damp"]) -# text += ' {:<30} {:12}\n'.format(pol + 'damping:', opts["pol_damp"]) -# text += ' {:<30} {:12}\n'.format(disp + ' damping:', opts["disp_damp"]) -# text += ' {:<30} {:12}\n'.format(pol + ' driver:', opts["pol_driver"]) -# -# text += '\n ==> QM/EFP Setup <==\n\n' -##// sprintf(buffer, " Number of QM fragments: %12d\n", -1); //, nfrag_); -# text += ' Electrostatics enabled?: {:12}\n'.format('true' if opts["ai_elec"] else 'false') -# text += ' Polarization enabled?: {:12}\n'.format('true' if opts["ai_pol"] else 'false') -# text += ' Dispersion enabled?: {:12}\n'.format('undefined') -# text += ' Exchange enabled?: {:12}\n'.format('undefined') -# text += ' Charge-Transfer enabled?: {:12}\n'.format('undefined') -# -# return text - - -def get_energy(efpobj, label='libefp'): - """Gets the energy components from `efpobj` computation as a dictionary. - - Parameters - ---------- - label : {'libefp', 'psi'}, optional - Returned dictionary keys are identical to libefp efp_energy struct - names plus elec, pol, disp, xr, & total components unless custom renaming - requested via `label`. - - Returns - ------- - dict - Individual terms, summed components, and total energies. - - """ - ene = core.efp_energy() - res = efpobj._efp_get_energy(ene) - _result_to_error(res) - - energies = { - 'electrostatic': ene.electrostatic, - 'charge_penetration': ene.charge_penetration, - 'electrostatic_point_charges': ene.electrostatic_point_charges, - 'polarization': ene.polarization, - 'dispersion': ene.dispersion, - 'exchange_repulsion': ene.exchange_repulsion, - 'total': ene.total, - 'elec': ene.electrostatic + ene.charge_penetration + ene.electrostatic_point_charges, - 'xr': ene.exchange_repulsion, - 'pol': ene.polarization, - 'disp': ene.dispersion, - 'qq': ene.qq, - 'lj':ene.lj, - } - - return _rekey(energies, label=label) - - -def print_pairwise_energies(efpobj): - """Prints pairwise energy between ligand and all fragments.""" - - ligand_index = efpobj.get_opts().get("ligand", 0) - nfrag = efpobj.get_frag_count() - - energies = efpobj._efp_get_pairwise_energy(nfrag) - - ene_elec = 0.0 - ene_pol = 0.0 - ene_disp = 0.0 - ene_xr = 0.0 - ene_chpn = 0.0 - ene_total = 0.0 - for i in range(nfrag): - if i == ligand_index: - continue - - print(f"\nPAIRWISE ENERGY BETWEEN FRAGMENT {i} AND LIGAND {ligand_index}") - energy = energies[i] - print(f"{'ELECTROSTATIC':>40} {energy['electrostatic']:16.10f}") - print(f"{'POLARIZATION':>40} {energy['polarization']:16.10f}") - print(f"{'DISPERSION':>40} {energy['dispersion']:16.10f}") - print(f"{'EXCHANGE REPULSION':>40} {energy['exchange_repulsion']:16.10f}") - print(f"{'CHARGE PENETRATION':>40} {energy['charge_penetration']:16.10f}") - print(f"{'TOTAL':>40} {energy['total']:16.10f}") - print("------------------------------------------------------------") - - ene_elec += energy['electrostatic'] - ene_pol += energy['polarization'] - ene_disp += energy['dispersion'] - ene_xr += energy['exchange_repulsion'] - ene_chpn += energy['charge_penetration'] - ene_total += energy['total'] - - print(f"\nTOTAL PAIRWISE ENERGY OF LIGAND {ligand_index}") - print(f"{'ELECTROSTATIC':>40} {ene_elec:16.10f}") - print(f"{'POLARIZATION':>40} {ene_pol:16.10f}") - print(f"{'DISPERSION':>40} {ene_disp:16.10f}") - print(f"{'EXCHANGE REPULSION':>40} {ene_xr:16.10f}") - print(f"{'CHARGE PENETRATION':>40} {ene_chpn:16.10f}") - print(f"{'TOTAL':>40} {ene_total:16.10f}") - print("------------------------------------------------------------") - print("------------------------------------------------------------") - - - -def get_frag_count(efpobj): - """Gets the number of fragments in `efpobj` computation. - - Returns - ------- - int - Number of fragments in calculation. - - """ - (res, nfrag) = efpobj._efp_get_frag_count() - _result_to_error(res) - - return nfrag - - -def get_multipole_count(efpobj): - """Gets the number of multipoles in `efpobj` computation. - - Returns - ------- - int - Total number of multipoles from electrostatics calculation. - - """ - (res, nmult) = efpobj._efp_get_multipole_count() - _result_to_error(res) - - return nmult - - -def get_multipole_coordinates(efpobj, verbose=1): - """Gets the coordinates of `efpobj` electrostatics multipoles. - - Parameters - ---------- - verbose : int, optional - Whether to print out the multipole coordinates. 0: no printing. 1: - print charges and dipoles. 2: additionally print quadrupoles - and octupoles. - - Returns - ------- - list - ``3 n_mult`` (flat) array of multipole locations. - - Examples - -------- - - >>> # Use with NumPy - >>> n_mult = efpobj.get_multipole_count() - >>> xyz_mult = np.asarray(efpobj.get_multipole_coordinates()).reshape(n_mult, 3) - - """ - nmult = efpobj.get_multipole_count() - (res, xyz) = efpobj._efp_get_multipole_coordinates(nmult) - _result_to_error(res) - - if verbose >= 1: - xyz3 = list(map(list, zip(*[iter(xyz)] * 3))) - - text = '\n ==> EFP Multipole Coordinates <==\n\n' - for mu in range(nmult): - text += '{:6d} {:14.8f} {:14.8f} {:14.8f}\n'.format(mu, *xyz3[mu]) - print(text) - - return xyz - - -def get_multipole_values(efpobj, verbose=1): - """Gets the computed per-point multipoles of `efpobj`. - - Parameters - ---------- - verbose : int, optional - Whether to print out the multipole arrays. 0: no printing. 1: - print charges and dipoles. ``2``: additionally print quadrupoles - and octupoles. - - Returns - ------- - list - ``20 n_mult`` (flat) array of per-point multipole values including - charges + dipoles + quadrupoles + octupoles. - Dipoles stored as x, y, z. - Quadrupoles stored as xx, yy, zz, xy, xz, yz. - Octupoles stored as xxx, yyy, zzz, xxy, xxz, xyy, yyz, xzz, yzz, xyz. - - Examples - -------- - >>> # Use with NumPy - >>> n_mult = efpobj.get_multipole_count() - >>> val_mult = np.asarray(efpobj.get_multipole_values()).reshape(n_mult, 20) - - """ - nmult = efpobj.get_multipole_count() - (res, mult) = efpobj._efp_get_multipole_values(nmult) - _result_to_error(res) - - if verbose >= 1: - mult20 = list(map(list, zip(*[iter(mult)] * 20))) - - text = '\n ==> EFP Multipoles: Charge & Dipole <==\n\n' - for mu in range(nmult): - text += '{:6d} {:14.8f} {:14.8f} {:14.8f} {:14.8f}\n'.format(mu, *mult20[mu][:4]) - - if verbose >= 2: - text += '\n ==> EFP Multipoles: Quadrupole <==\n\n' - for mu in range(nmult): - text += '{:6d} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f}\n'.format(mu, *mult20[mu][4:10]) - text += '\n ==> EFP Multipoles: Octupole <==\n\n' - for mu in range(nmult): - text += '{:6d} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f} {:12.6f}\n'.format( - mu, *mult20[mu][10:]) - print(text) - - return mult - - -def get_induced_dipole_count(efpobj): - """Gets the number of polarization induced dipoles in `efpobj` computation. - - Returns - ------- - int - Total number of polarization induced dipoles. - - """ - (res, ndip) = efpobj._efp_get_induced_dipole_count() - _result_to_error(res) - - return ndip - - -def get_induced_dipole_coordinates(efpobj, verbose=1): - """Gets the coordinates of `efpobj` induced dipoles. - - Parameters - ---------- - verbose : int, optional - Whether to print out the multipole arrays. 0: no printing. 1: - print induced dipole coordinates. - - Returns - ------- - list - (3 * n_dip, ) (flat) array of induced dipole locations. - - """ - ndip = efpobj.get_induced_dipole_count() - (res, xyz) = efpobj._efp_get_induced_dipole_coordinates(ndip) - _result_to_error(res) - - if verbose >= 1: - xyz3 = list(map(list, zip(*[iter(xyz)] * 3))) - - text = '\n ==> EFP Induced Dipole Coordinates <==\n\n' - for mu in range(ndip): - text += '{:6d} {:14.8f} {:14.8f} {:14.8f}\n'.format(mu, *xyz3[mu]) - print(text) - - return xyz - - -def get_induced_dipole_values(efpobj, verbose=1): - """Gets the values of polarization induced dipoles of `efpobj`. - - Parameters - ---------- - verbose : int, optional - Whether to print out the induced dipole arrays. 0: no - printing. 1: print induced dipole values. - - Returns - ------- - list - ``3*n_dip`` (flat) array of polarization induced dipole values. - - Examples - -------- - >>> # Use with NumPy - >>> n_dip = efpobj.get_induced_dipole_count() - >>> val_dip = np.asarray(efpobj.get_induced_dipole_values()).reshape(n_dip, 3) - - """ - ndip = efpobj.get_induced_dipole_count() - (res, vals) = efpobj._efp_get_induced_dipole_values(ndip) - _result_to_error(res) - - if verbose >= 1: - vals3 = list(map(list, zip(*[iter(vals)] * 3))) - - text = '\n ==> EFP Induced Dipoles <==\n\n' - for mu in range(ndip): - text += '{:6d} {:14.8f} {:14.8f} {:14.8f}\n'.format(mu, *vals3[mu]) - print(text) - - return vals - - -def get_induced_dipole_conj_values(efpobj, verbose=1): - """Gets the values of polarization conjugated induced dipoles of `efpobj`. - - Parameters - ---------- - verbose : int, optional - Whether to print out the induced dipole conj arrays. - 0: no printing. 1: print induced dipole values. - - Returns - ------- - list - 3 x n_dip (flat) array of conjugate induced dipole values. - - """ - ndip = efpobj.get_induced_dipole_count() - (res, vals) = efpobj._efp_get_induced_dipole_conj_values(ndip) - _result_to_error(res) - - if verbose >= 1: - vals3 = list(map(list, zip(*[iter(vals)] * 3))) - - text = '\n ==> EFP Conj. Induced Dipoles <==\n\n' - for mu in range(ndip): - text += '{:6d} {:14.8f} {:14.8f} {:14.8f}\n'.format(mu, *vals3[mu]) - print(text) - - return vals - - -def get_point_charge_count(efpobj): - """Gets the number of set point charges `efpobj`. - - Returns - ------- - int - Total number of set point charges. - - """ - (res, nptc) = efpobj._efp_get_point_charge_count() - _result_to_error(res) - - return nptc - - -def get_point_charge_coordinates(efpobj, verbose=1): - """Gets the coordinates of set point charges on `efpobj`. - - Parameters - ---------- - verbose : int, optional - Whether to print out the point charge arrays. 0: no printing. - 1: print point charge coordinates. - - Returns - ------- - list - 3 x n_ptc (flat) array of point charge locations. - - """ - nptc = efpobj.get_point_charge_count() - (res, xyz) = efpobj._efp_get_point_charge_coordinates(nptc) - _result_to_error(res) - - if verbose >= 1: - xyz3 = list(map(list, zip(*[iter(xyz)] * 3))) - - text = '\n ==> EFP Point Charge Coordinates <==\n\n' - for mu in range(nptc): - text += '{:6d} {:14.8f} {:14.8f} {:14.8f}\n'.format(mu, *xyz3[mu]) - print(text) - - return xyz - - -def get_point_charge_values(efpobj, verbose=1): - """Gets the values of set point charges on `efpobj`. - - Parameters - ---------- - verbose : int, optional - Whether to print out the point charge arrays. 0: no - printing. 1: print point charge values. - - Returns - ------- - list - ``n_ptc`` array of point charge values. - - Examples - -------- - >>> # Use with NumPy - >>> val_ptc = np.asarray(efpobj.get_point_charge_values()) - - """ - nptc = efpobj.get_point_charge_count() - (res, vals) = efpobj._efp_get_point_charge_values(nptc) - _result_to_error(res) - - if verbose >= 1: - text = '\n ==> EFP Point Charges <==\n\n' - for mu in range(nptc): - text += '{:6d} {:14.8f}\n'.format(mu, vals[mu]) - print(text) - - return vals - - -def get_wavefunction_dependent_energy(efpobj): - """Updates wavefunction-dependent energy terms for SCF. - - Returns - ------- - float - Wavefunction-dependent EFP energy. - - """ - (res, wde) = efpobj._efp_get_wavefunction_dependent_energy() - _result_to_error(res) - - return wde - - -def get_gradient(efpobj): - """Gets the computed per-fragment EFP energy gradient of `efpobj`. - - Returns - ------- - list - ``6 x n_frag`` array of per-fragment negative force and torque. - - """ - nfrag = efpobj.get_frag_count() - (res, grad) = efpobj._efp_get_gradient(nfrag) - _result_to_error(res) - - return grad - -# SKP - -def get_pairwise_energy(efpobj): - """Gets the per-fragment pairwise energy breakdowns. - - Returns - ------- - list of dict - A list of `n_frag` dictionaries, each containing energy components: - 'electrostatic', 'exchange_repulsion', 'polarization', - 'dispersion', and 'total'. - """ - nfrag = efpobj.get_frag_count() - energies = efpobj._efp_get_pairwise_energy(nfrag) - return energies - -#SKP - -#def set_pairwise_energy(efpobj, pair_energies): -# """Sets pairwise energy values per fragment. -# -# Parameters -# ---------- -# pair_energies : list of dict -# A list of dicts with energy components for each fragment, where each dict includes: -# 'electrostatic', 'exchange_repulsion', 'polarization', 'dispersion', and 'total'. -# -# Returns -# ------- -# None -# """ -# nfrag = efpobj.get_frag_count() -# if len(pair_energies) != nfrag: -# raise PyEFPSyntaxError(f"Expected {nfrag} energy entries, got {len(pair_energies)}") -# -# res = efpobj._efp_set_pairwise_energy(nfrag, pair_energies) -# _result_to_error(res) - -def gradient_summary(efpobj): - """Gets the computed per-fragment EFP energy gradient of `efpobj`. - - Returns - ------- - str - Formatted text of the `6 x n_frag` gradient and torque. - - """ - grad = efpobj.get_gradient() - grad6 = list(map(list, zip(*[iter(grad)] * 6))) - - text = '\n ==> EFP Gradient & Torque <==\n\n' - for fr in grad6: - text += '{:14.8f} {:14.8f} {:14.8f} {:14.8f} {:14.8f} {:14.8f}\n'.format(*fr) - - text += '\n' - return text - - -def energy_summary(efpobj, label='libefp', scfefp=None): - """Forms summary of EFP and SCFEFP energy components from `efpobj`. - - Parameters - ---------- - label : {'libefp', 'psi'}, optional - Text labels use libefp terms names unless custom renaming - requested via `label`. - scfefp : float, optional - Total SCF energy (Hartrees) including EFP wavefunction dependent - and wavefunction independent terms. Used for add'l printing. - - Returns - ------- - str - Summary suitable for printing indicating energy components - (electrostatics, exchange, induction, dispersion, total), whether - each are enabled in options, and breakdown into pure-EFP and - QM-EFP, where available. If scfefp, includes a section on SCF - iterated and SCF total. - - """ - opt = efpobj.get_opts() - ene = efpobj.get_energy() - - def _enabled(tf, t='*', f='', suffix=''): - if tf: - return t + suffix - else: - return f - - elec = 'Electrostatics' - disp = 'Dispersion' - if label == 'libefp': - xr = 'Exchange-Repulsion' - indc = 'Polarization' - elif label == 'psi': - xr = 'Exchange' - indc = 'Induction' - - # yapf: disable - text = '\n' - text += '\n EFP Results\n' - text += ' ------------------------------------------------------------\n' - text += ' {:<30}{:20.12f} [Eh] {}\n'.format(elec, ene['electrostatic'] + - ene['charge_penetration'] + - ene['electrostatic_point_charges'], - _enabled(opt['elec'] or opt['ai_elec'], - suffix=(' (' + opt['elec_damp'] + ' damping)'))) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format('EFP/EFP', ene['electrostatic'] + - ene['charge_penetration'], - _enabled(opt['elec'])) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format('QM-Nuc/EFP', - ene['electrostatic_point_charges'], - _enabled(opt['ai_elec'])) - text += '\n {:<30}{:20.12f} [Eh] {}\n'.format(xr, ene['exchange_repulsion'], - _enabled(opt['xr'])) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format('EFP/EFP', ene['exchange_repulsion'], - _enabled(opt['xr'])) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format('QM/EFP', 0.0, '') - text += '\n {:<30}{:20.12f} [Eh] {}\n'.format(indc, ene['polarization'], - _enabled(opt['pol'] or opt['ai_pol'], - suffix=(' (' + opt['pol_damp'] + ' damping)'))) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format(_enabled(opt['ai_pol'], t='QM/EFP', f='EFP/EFP'), - ene['polarization'], - _enabled(opt['pol'] or opt['ai_pol'])) - text += '\n {:<30}{:20.12f} [Eh] {}\n'.format(disp, ene['dispersion'], - _enabled(opt['disp'], - suffix=(' (' + opt['disp_damp'] + ' damping)'))) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format('EFP/EFP', ene['dispersion'], - _enabled(opt['disp'])) - text += ' {:<28}{:20.12f} [Eh] {}\n'.format('QM/EFP', 0.0, '') - text += '\n {:<30}{:20.12f} [Eh]\n'.format('Total EFP', ene['total']) - # yapf: enable - if scfefp is not None: - wie = ene['total'] - ene['pol'] - text += ' EFP excluding EFP {:<12}{:20.12f} [Eh]\n'.format(indc, wie) - text += ' SCF including EFP {:<12}{:20.12f} [Eh]\n'.format(indc, scfefp - wie) - text += ' Total SCF including Total EFP {:20.12f} [Eh]\n'.format(scfefp) - - text += '\n' - return text - - -def geometry_summary(efpobj, units_to_bohr=1.0): - """Formatted geometry and fragments for `efpobj`. - - Parameters - ---------- - units_to_bohr : float,optional - Conversion factor for printing; for Angstroms, approx. 0.529177. - - Returns - ------- - str - Summary of EFP geometry & point charges (QM atoms) suitable for printing. - - """ - text = '' - text += '\n ==> EFP Geometry <==\n\n' - text += ' Geometry (in {} * {:12.8f}):\n\n'.format('Bohr', units_to_bohr) - text += ' Center X Y Z QM/EFP\n' - text += ' ------------ ----------------- ----------------- ----------------- ------------\n' - - mol_info = efpobj.get_atoms() - terminal_frag = [fr[0] for fr in mol_info['fragments'][1:]] - frag_names = efpobj.get_frag_name() - - ifr = 0 - for iat, at in enumerate(mol_info['full_atoms']): - if iat in terminal_frag: - text += ' --\n' - ifr += 1 - text += ' {:8}{:4} {:17.12f} {:17.12f} {:17.12f} {}\n'.format(at['symbol'], '', - at['x'] * units_to_bohr, - at['y'] * units_to_bohr, - at['z'] * units_to_bohr, - frag_names[ifr].lower()) - - # TODO move into dict? - ptc_info = { - 'n': efpobj.get_point_charge_count(), - 'xyz': efpobj.get_point_charge_coordinates(verbose=0), - 'val': efpobj.get_point_charge_values(verbose=0) - } - - if ptc_info['n'] > 0: - mult3 = list(map(list, zip(*[iter(ptc_info['xyz'])] * 3))) - text += ' ------------\n' - for ptc in range(ptc_info['n']): - text += ' {:8}{:4} {:17.12f} {:17.12f} {:17.12f} {}\n'.format(ptc_info['val'][ptc], '', - mult3[ptc][0] * units_to_bohr, - mult3[ptc][1] * units_to_bohr, - mult3[ptc][2] * units_to_bohr, - 'point_charge') - - text += '\n' - return text - - -def nuclear_repulsion_energy(efpobj, use_efp_frags=True, use_point_charges=False): - """Computes nuclear repulsion energy for `efpobj`. - - Parameters - ---------- - use_efp_frags : bool, optional - If True (default), compute NRE using the efp fragment subsystem. - use_point_charges : bool, optional - If True (not default), include point charges (generally QM atoms) - in NRE computation. - - Returns - ------- - float - Nuclear repulsion energy [E_h] for specified geometry subsystem - - """ - nre = 0.0 - loc = [] - - if use_efp_frags: - loc.extend(efpobj.get_atoms()['full_atoms']) - if use_point_charges: - ptc_xyz = efpobj.get_point_charge_coordinates(verbose=0) - ptc_val = efpobj.get_point_charge_values(verbose=0) - for ptc in range(efpobj.get_point_charge_count()): - loc.append({ - 'Z': ptc_val[ptc], - 'x': ptc_xyz[ptc * 3], - 'y': ptc_xyz[ptc * 3 + 1], - 'z': ptc_xyz[ptc * 3 + 2] - }) - - for iat1, at1 in enumerate(loc): - for iat2, at2 in enumerate(loc): - if iat2 < iat1: - ZZ = at1['Z'] * at2['Z'] - dx = at1['x'] - at2['x'] - dy = at1['y'] - at2['y'] - dz = at1['z'] - at2['z'] - dist = math.sqrt(dx * dx + dy * dy + dz * dz) - nre += ZZ / dist - - return nre - - -#def _frag_idx_validation(efpobj, ifr): -# nfr = efpobj.get_frag_count() -# if (ifr < 0) or (ifr >= nfr): -# raise PyEFPSyntaxError('Invalid fragment index for 0-indexed {}-fragment EFP: {}'.format(nfr, ifr)) - - -def set_frag_coordinates(efpobj, ifr, ctype, coord): - """Set fragment orientation on `efpobj` from hint. - - Parameters - ---------- - ifr : int - Index of fragment (0-indexed). - ctype : core.efp_coord_type or str {'xyzabc', 'points', 'rotmat'} - Type of coodinates hint among ``xyzabc``, `points`, & `rotmat`. - coord : list of floats - 6-, 9-, or 12-element hint of coordinates. - - Returns - ------- - None - - """ - if isinstance(ctype, str): - try: - ctype = { - 'xyzabc': core.EFP_COORD_TYPE_XYZABC, - 'points': core.EFP_COORD_TYPE_POINTS, - 'rotmat': core.EFP_COORD_TYPE_ROTMAT, - 'atoms': core.EFP_COORD_TYPE_ATOMS, - }[ctype.lower()] - except KeyError: - _result_to_error(core.efp_result.EFP_RESULT_SYNTAX_ERROR, - 'invalid value for [xyzabc/points/rotmat/atoms] {}: {}'.format('ctype', ctype)) - - efpobj.input_units_to_au = 1.0 - res = efpobj._efp_set_frag_coordinates(ifr, ctype, coord) - _result_to_error(res) - - -def set_point_charge_coordinates(efpobj, xyz): - """Reset arbitrary point charge locations (often QM atoms) - interacting with the EFP subsystem. Must have been initially set - with set_point_charges. - - Parameters - ---------- - xyz : list - ``3 * n_ptc`` array of XYZ coordinates of charge positions, - generally QM coordinates. - - Returns - ------- - None - - """ - n_ptc = efpobj.get_point_charge_count() - if n_ptc == 0: - raise PyEFPSyntaxError('Must initialize point charges with set_point_charges') - if len(xyz) != (3 * n_ptc): - raise PyEFPSyntaxError('Invalid point charge length: {}'.format(xyz)) - - res = efpobj._efp_set_point_charge_coordinates(len(xyz), xyz) - _result_to_error(res) - - -def set_point_charge_values(efpobj, ptc): - """Reset arbitrary point charge values (often QM atoms) - interacting with the EFP subsystem. Must have been initially set - with set_point_charges. - - Parameters - ---------- - ptc : list of float - array of charge values, generally QM nuclear charges. - - Returns - ------- - None - - """ - n_ptc = efpobj.get_point_charge_count() - if n_ptc == 0: - raise PyEFPSyntaxError('Must initialize point charges with set_point_charges') - if len(ptc) != n_ptc: - raise PyEFPSyntaxError('Invalid point charge length: {}'.format(ptc)) - - res = efpobj._efp_set_point_charge_values(len(ptc), ptc) - _result_to_error(res) - - -def set_point_charges(efpobj, ptc, coord): - """Sets arbitrary point charges (often QM atoms) interacting with the - EFP subsystem. - - Parameters - ---------- - ptc : list - (n_ptc, ) array of charge values, generally QM Z. - coord : list - (3 * n_ptc, ) or (n_ptc, 3) array (that is, flat or nested) - of XYZ coordinates [a0] of charge positions, generally QM coordinates. - - Returns - ------- - None - - """ - if len(ptc) == len(coord): - coord = sum(coord, []) - - if (len(ptc) * 3) != len(coord): - raise PyEFPSyntaxError('Invalid point charges setting: {}'.format(coord)) - - res = efpobj._efp_set_point_charges(len(ptc), ptc, coord) - _result_to_error(res) - - -def get_frag_name(efpobj, ifr=None): - """Gets system name on fragment(s) of `efpobj`. - - Parameters - ---------- - ifr : int, optional - Index of fragment (0-indexed) if not all. - - Returns - ------- - str, list of str - If `ifr`, name of fragment `ifr`. Otherwise, names of all - fragments in list. - - """ - return _get_frag_common(efpobj=efpobj, ifr=ifr, topic='name') - - -def _get_frag_common(efpobj, ifr, topic): - nfr = efpobj.get_frag_count() - - fn_mapper = { - 'name': efpobj._efp_get_frag_name, - 'charge': efpobj._efp_get_frag_charge, - 'xyzabc': efpobj._efp_get_frag_xyzabc, - 'atom_count': efpobj._efp_get_frag_atom_count, - 'multiplicity': efpobj._efp_get_frag_multiplicity, - } - - if ifr is None: - frags = [] - for fr in range(nfr): - (res, ftopic) = fn_mapper[topic](fr) - _result_to_error(res) - frags.append(ftopic) - - return frags - - else: - if ifr in range(nfr): - (res, ftopic) = fn_mapper[topic](ifr) - _result_to_error(res) - - return ftopic - else: - raise PyEFPSyntaxError('Invalid fragment index for 0-indexed {}-fragment EFP: {}'.format(nfr, ifr)) - - -def get_frag_charge(efpobj, ifr=None, zero=1e-8): - """Gets total charge on fragment(s) of `efpobj`. - - Parameters - ---------- - ifr : int, optional - Index of fragment (0-indexed) if not all. - zero : float, optional - Absolute value under which to zero charge. - - Returns - ------- - str, list of str - If `ifr`, charge of fragment `ifr`. Otherwise, charges of all - fragments in list. - - """ - chg = _get_frag_common(efpobj=efpobj, ifr=ifr, topic='charge') - if ifr is None: - return [(0.0 if math.fabs(c) < zero else c) for c in chg] - else: - if math.fabs(chg) < zero: - return 0.0 - else: - return chg - - -def get_frag_multiplicity(efpobj, ifr=None): - """Gets spin multiplicity on fragment(s) of `efpobj`. - - Parameters - ---------- - ifr : int, optional - Index of fragment (0-indexed) if not all. - - Returns - ------- - str, list of str - If `ifr`, multiplicity of fragment `ifr`. Otherwise, multiplicity - of all fragments in list. - - """ - return _get_frag_common(efpobj=efpobj, ifr=ifr, topic='multiplicity') - - -def get_frag_atom_count(efpobj, ifr=None): - """Gets atom count on fragment(s) of `efpobj`. - - Parameters - ---------- - ifr : int, optional - Index of fragment (0-indexed) if not all. - - Returns - ------- - str, list of str - If `ifr`, atom count of fragment `ifr`. Otherwise, atom counts - of all fragments in list. - - """ - return _get_frag_common(efpobj=efpobj, ifr=ifr, topic='atom_count') - - -def get_frag_atoms(efpobj, ifr): - """Gets geometry information for atoms modeled by fragment in `efpobj`. - - Parameters - ---------- - ifr : int - Index of fragment (0-indexed). - - Returns - ------- - list of dict - Each atom in fragment `ifr` has position, charge, and element - fields below in a dictionary at list index `ifr` - ``Z`` (*float*) nuclear charge. - ``label`` (*str*) atom label from EFP file, e.g., A02H2. - ``x`` (*float*) X coordinate of atom position. - ``y`` (*float*) Y coordinate of atom position. - ``z`` (*float*) Z coordinate of atom position. - ``mass`` (*float*) atom mass [amu] - ``symbol`` (*str*) atomic symbol extracted from label. - - """ - nfr = efpobj.get_frag_count() - nat = efpobj.get_frag_atom_count(ifr) - - if ifr in range(nfr): - (res, atoms) = efpobj._efp_get_frag_atoms(ifr, nat) - _result_to_error(res) - - for at in atoms: - mobj = re.match(r'\AA\d*(?P[A-Z]{1,3})\d*\Z', at['label']) - if mobj: - at['symbol'] = mobj.group('symbol').capitalize() - return atoms - else: - raise PyEFPSyntaxError('Invalid fragment index for 0-indexed {}-fragment EFP: {}'.format(nfr, ifr)) - - -def get_atoms(efpobj): - #enum efp_result res; - #size_t frag_natom, natom=0; - #double frag_chg; - #int frag_mult; - #py::list fr, frt, frcg, frmp, full_atoms; - - natom = 0 - frag_count = efpobj.get_frag_count() - frag_natom = efpobj.get_frag_atom_count() - fr = [] - full_atoms = [] - for ifr in range(frag_count): - frat = frag_natom[ifr] - - fr.append([natom, natom + frat]) - natom += frat - - pyat = efpobj.get_frag_atoms(ifr) - full_atoms.extend(pyat) - - mol_info = {} - # mol_info["units"] = "Bohr" - mol_info["input_units_to_au"] = 1.0 - mol_info["fix_com"] = True - mol_info["fix_orientation"] = True - mol_info["fix_symmetry"] = "c1" - - mol_info['fragments'] = fr - mol_info['fragment_types'] = ['Real'] * frag_count - mol_info['fragment_charges'] = efpobj.get_frag_charge() - mol_info['fragment_multiplicities'] = efpobj.get_frag_multiplicity() - mol_info['full_atoms'] = full_atoms - - return mol_info - - -def to_viz_dict(efpobj): - - pyat = efpobj.get_atoms() - for at in pyat['full_atoms']: - at['ghosted'] = False - at['at_type'] = 'efpxyz' - mobj = re.match(r'\AA\d*(?P[A-Z]{1,3})\d*\Z', at['label']) - if mobj: - at['symbol'] = mobj.group('symbol').capitalize() - at['charge'] = at['Z'] - #pyat['molecule']['fragment_charges'].append(efpobj.get_frag_charges(fr) - #pyat['molecule']['fragment_multiplicities'].append(efpobj.get_frag_multiplicity(fr) - - return pyat - - -def get_frag_xyzabc(efpobj, ifr=None): - """Get the XYZABC coordinates hint on fragment(s) from `efpobj`. - - Parameters - ---------- - ifr : int, optional - Index of fragment (0-indexed) if not all. - - Returns - ------- - list, list of list - If `ifr`, hint for fragment `ifr`. Otherwise, hints of all - fragments in list. Note that fragments inputted through POINTS - will still be returned as XYZABC. Also, fragments inputted - through XYZABC will have the angles standardized to (-pi, pi]. - - """ - return _get_frag_common(efpobj=efpobj, ifr=ifr, topic='xyzabc') - - -def to_dict(efpobj, dtype='psi4'): - molrec = {} - - nfr = efpobj.get_frag_count() - fnat = efpobj.get_frag_atom_count() - frs = functools.reduce(lambda c, x: c + [c[-1] + x], fnat, - [0])[1:] # np.cumsum(fnat) https://stackoverflow.com/a/33034961 - nat = frs[-1] - - molrec['units'] = 'Bohr' - molrec['fix_com'] = True - molrec['fix_orientation'] = True - - atommajor = efpobj.get_atoms()['full_atoms'] - geom = [] - for at in atommajor: - xyz = [at['x'], at['y'], at['z']] - geom.extend(xyz) - molrec['geom'] = geom - molrec['elea'] = [-1] * nat - molrec['elez'] = [int(at['Z']) for at in atommajor] - molrec['elem'] = [at['symbol'] for at in atommajor] - molrec['mass'] = [at['mass'] for at in atommajor] - molrec['real'] = [True] * nat - molrec['elbl'] = ['_' + at['label'].lower() for at in atommajor] - - molrec['fragment_separators'] = frs[:-1] - molrec['fragment_charges'] = efpobj.get_frag_charge() - molrec['fragment_multiplicities'] = efpobj.get_frag_multiplicity() - - def _high_spin_sum(mult_list): - mm = 1 - for m in mult_list: - mm += m - 1 - return mm - - molrec['molecular_charge'] = sum(molrec['fragment_charges']) - molrec['molecular_multiplicity'] = _high_spin_sum(molrec['fragment_multiplicities']) - molrec['provenance'] = provenance_stamp(__name__ + '.' + sys._getframe().f_code.co_name) - - molrec['fragment_files'] = [fl.lower() for fl in efpobj.get_frag_name()] - molrec['hint_types'] = ['xyzabc'] * nfr - molrec['geom_hints'] = efpobj.get_frag_xyzabc() - - return qcel.molparse.to_schema(molrec, dtype=dtype) - - -def old_to_dict(efpobj): - pysys = {} - pysys['full_fragments'] = [] - - for fr in range(efpobj.get_frag_count()): - pysys['full_fragments'].append({ - 'coordinates_hint': efpobj.get_frag_xyzabc(fr), - 'efp_type': 'xyzabc', - 'fragment_file': efpobj.get_frag_name(fr).lower(), - }) - - #pysys['molecule'] = { - # 'fix_com': True, - # 'fix_orientation': True, - # 'fix_symmetry': 'c1', - # 'fragment_charges': [], - # 'fragment_multiplicities': [], - # 'fragment_types': [], - # 'fragments': [], - # 'full_atoms': [], - # #'input_units_to_au': 1.8897261328856432, - # 'name': 'default', - # 'input_units_to_au': 1.0} - # #'units': 'Bohr'} - pysys['molecule'] = {'input_units_to_au': efpobj.input_units_to_au} - - return pysys - - -# only wrapped to throw Py exceptions -core.efp.prepare = prepare -core.efp.compute = compute - -core.efp.add_potential = add_potential -core.efp.add_fragment = add_fragment -#core.efp.add_ligand = add_ligand -core.efp.get_opts = get_opts -core.efp.set_opts = set_opts -core.efp.get_frag_count = get_frag_count -core.efp.get_energy = get_energy -core.efp.get_gradient = get_gradient -core.efp.get_pairwise_energy = get_pairwise_energy -#core.efp.set_pairwise_energy = set_pairwise_energy -core.efp.print_pairwise_energies = print_pairwise_energies -core.efp.energy_summary = energy_summary -core.efp.nuclear_repulsion_energy = nuclear_repulsion_energy -core.efp.to_viz_dict = to_viz_dict -core.efp.to_dict = to_dict -core.efp.get_frag_name = get_frag_name -core.efp.get_frag_charge = get_frag_charge -core.efp.get_frag_multiplicity = get_frag_multiplicity -core.efp.set_frag_coordinates = set_frag_coordinates -core.efp.set_point_charges = set_point_charges -core.efp.set_point_charge_coordinates = set_point_charge_coordinates -core.efp.set_point_charge_values = set_point_charge_values -core.efp.get_point_charge_count = get_point_charge_count -core.efp.get_point_charge_coordinates = get_point_charge_coordinates -core.efp.get_point_charge_values = get_point_charge_values -core.efp.get_multipole_count = get_multipole_count -core.efp.get_multipole_coordinates = get_multipole_coordinates -core.efp.get_multipole_values = get_multipole_values -core.efp.get_induced_dipole_count = get_induced_dipole_count -core.efp.get_induced_dipole_coordinates = get_induced_dipole_coordinates -core.efp.get_induced_dipole_values = get_induced_dipole_values -core.efp.get_induced_dipole_conj_values = get_induced_dipole_conj_values -core.efp.get_frag_atom_count = get_frag_atom_count -core.efp.get_wavefunction_dependent_energy = get_wavefunction_dependent_energy -core.efp.set_periodic_box = set_periodic_box -core.efp.get_periodic_box = get_periodic_box -core.efp.get_frag_xyzabc = get_frag_xyzabc - -core.efp.get_frag_atoms = get_frag_atoms -core.efp.get_atoms = get_atoms -core.efp.geometry_summary = geometry_summary -core.efp.gradient_summary = gradient_summary - - -def process_units(molrec): - """From any (not both None) combination of `units` and - `input_units_to_au`, returns both quantities validated. The degree - of checking is unnecessary if coming from a molrec (prevalidated and - guaranteed to have "units"), but function is general-purpose. - - """ - units = molrec.get('units', None) - input_units_to_au = molrec.get('input_units_to_au', None) - - b2a = qcel.constants.bohr2angstroms - a2b = 1. / b2a - - def perturb_check(candidate, reference): - return (abs(candidate, reference) < 0.05) - - if units is None and input_units_to_au is not None: - if perturb_check(input_units_to_au, 1.): - funits = 'Bohr' - fiutau = input_units_to_au - elif perturb_check(input_units_to_au, a2b): - funits = 'Angstrom' - fiutau = input_units_to_au - else: - raise PyEFPSyntaxError("""No big perturbations to physical constants! {} !~= ({} or {})""".format( - input_units_to_au, 1.0, a2b)) - - elif units in ['Angstrom', 'Bohr'] and input_units_to_au is None: - funits = units - - if funits == 'Bohr': - fiutau = 1. - elif funits == 'Angstrom': - fiutau = a2b - - elif units in ['Angstrom', 'Bohr'] and input_units_to_au is not None: - expected_iutau = a2b if units == 'Angstrom' else 1. - - if perturn_check(input_units_to_au, expected_iutau): - funits = units - fiutau = input_units_to_au - else: - raise PyEFPSyntaxError("""No big perturbations to physical constants! {} !~= {}""".format( - input_units_to_au, expected_iutau)) - - else: - raise PyEFPSyntaxError('Insufficient information: {} & {}'.format(units, input_units_to_au)) - - return funits, fiutau - - -def from_dict(efp_init): - """Instantiate an EFP object from `efp_init`. - - Parameters - ---------- - efp_init : nested dict - Dictionary of prescribed format to specify EFP fragments (no QM hints). - - Returns - ------- - :py:class:`pylibefp.core.efp` - New EFP instance with fragments defined and finished off through - :py:func:`pylibefp.core.efp.prepare`. - - """ - efpobj = core.efp() - - units, input_units_to_au = process_units(efp_init) - - def hint_to_au(hint, htype, iutau): - if htype == 'xyzabc': - return [(h * iutau if idx < 3 else h) for idx, h in enumerate(hint)] - elif htype == 'points': - return [h * iutau for h in hint] - elif htype == 'atoms': - return [(h * iutau if idx % 4 != 0 else h) for idx, h in enumerate(hint)] - - for ifr, (fl, ht, gh) in enumerate(zip(efp_init['fragment_files'], efp_init['hint_types'], - efp_init['geom_hints'])): - efpobj.add_potential(fl, duplicates_ok=True) - efpobj.add_fragment(fl) - hint = hint_to_au(gh, ht, input_units_to_au) - efpobj.set_frag_coordinates(ifr, ht, hint) - - #efpobj.input_units_to_au = efp_init['input_units_to_au'] - efpobj.input_units_to_au = input_units_to_au - efpobj.prepare() - return efpobj - - -def provenance_stamp(routine: str) -> Dict[str, str]: - """Return dictionary satisfying QCSchema, - https://github.com/MolSSI/QCSchema/blob/master/qcschema/dev/definitions.py#L23-L41 - with PylibEFP's credentials for creator and version. The - generating routine's name is passed in through `routine`. - - """ - from pylibefp import __version__ - return {'creator': 'PylibEFP', 'version': __version__, 'routine': routine} diff --git a/module.sh b/module.sh index bfcfb789..10508d41 100755 --- a/module.sh +++ b/module.sh @@ -1,4 +1,4 @@ -module load cmake/3.18.2 -module load openblas/0.3.8 +#module load cmake/3.18.2 +module load openblas/0.3.21 module load netlib-lapack/3.8.0 module load gcc/10.2.0 diff --git a/nnlib/ANIMM.pt b/nnlib/ANIMM.pt new file mode 100644 index 00000000..78da33f5 Binary files /dev/null and b/nnlib/ANIMM.pt differ diff --git a/nnlib/ANIMM_custom.pt b/nnlib/ANIMM_custom.pt new file mode 100644 index 00000000..078beab9 Binary files /dev/null and b/nnlib/ANIMM_custom.pt differ diff --git a/nnlib/ani1x_scripted_shifted.pt b/nnlib/ani1x_scripted_shifted.pt new file mode 100644 index 00000000..0ebf0a29 Binary files /dev/null and b/nnlib/ani1x_scripted_shifted.pt differ diff --git a/setup.sh b/setup.sh index c32afcff..eaafadcc 100644 --- a/setup.sh +++ b/setup.sh @@ -2,29 +2,12 @@ export TORCH_SWITCH=ON -export LIBEFP_DIR="/Users/lyuda/LIBEFP/libefp_skp_may2025" +export LIBEFP_DIR="/Users/lyuda/LIBEFP/libefp_2026" export INSTALLATION_DIR="$LIBEFP_DIR" export PYTHONPATH="$LIBEFP_DIR/lib" if [[ "$TORCH_SWITCH" == "ON" ]]; then - # Set the installation directory for LibTorch - export TORCH_INSTALLED_DIR="/Users/lyuda/LIBEFP/LIBTORCH/libtorch" - export LIBTORCH_INCLUDE_DIRS="$TORCH_INSTALLED_DIR/include/;$TORCH_INSTALLED_DIR/include/torch/csrc/api/include" - export TORCHANI_DIR="$LIBEFP_DIR/efpmd/torch" - - echo "Environment variables set for Torch integration:" - echo "LIBEFP_DIR=$LIBEFP_DIR" - echo "TORCH_INSTALLED_DIR=$TORCH_INSTALLED_DIR" - echo "LIBTORCH_INCLUDE_DIRS=$LIBTORCH_INCLUDE_DIRS" - echo "TORCHANI_DIR=$TORCHANI_DIR" - echo "PYTHON_REQS=$PYTHON_REQS" -else - unset LIBTORCH_INCLUDE_DIRS - unset TORCH_INSTALLED_DIR - unset TORCHANI_DIR - - echo "Torch integration is disabled. Only basic environment variables are set:" - echo "LIBEFP_DIR=$LIBEFP_DIR" + export CMAKE_PREFIX_PATH="/Users/lyuda/LIBEFP/LIBTORCH/libtorch:$CMAKE_PREFIX_PATH" fi echo "TORCH_SWITCH=$TORCH_SWITCH" diff --git a/src/efp.c b/src/efp.c index 144ff0a9..74c92d95 100644 --- a/src/efp.c +++ b/src/efp.c @@ -115,12 +115,16 @@ set_coord_atoms(struct frag *frag, const double *coord) // printf("%12.6lf %12.6lf %12.6lf\n", coord[3 * i] * BOHR_RADIUS, coord[3 * i + 1] * BOHR_RADIUS, coord[3 * i + 2] * BOHR_RADIUS); //} - double current_coord[3*natoms]; + double *current_coord = (double*)calloc(natoms * 3, sizeof(double)); + if (current_coord == NULL) + return EFP_RESULT_NO_MEMORY; for (size_t i=0; i<3*natoms; i++) { current_coord[i] = coord[i]; } - double ref_coord[3*natoms]; + double *ref_coord = (double*)calloc(natoms * 3, sizeof(double)); + if (ref_coord == NULL) + return EFP_RESULT_NO_MEMORY; for (size_t i=0; ilib->atoms[i].x; ref_coord[3*i+1] = frag->lib->atoms[i].y; @@ -167,6 +171,9 @@ set_coord_atoms(struct frag *frag, const double *coord) efp_update_disp(frag); efp_update_xr(frag); + free(current_coord); + free(ref_coord); + return EFP_RESULT_SUCCESS; } diff --git a/src/elec.c b/src/elec.c index 3382029b..600a7b3a 100644 --- a/src/elec.c +++ b/src/elec.c @@ -96,68 +96,157 @@ mult_mult_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, } // charge - monopole - if (pt_i->if_znuc && pt_j->if_mon) energy += ccdamp_j * efp_charge_charge_energy(pt_i->znuc, pt_j->monopole, &dr); // monopole - charge - if (pt_j->if_znuc && pt_i->if_mon) energy += ccdamp_i * efp_charge_charge_energy(pt_j->znuc, pt_i->monopole, &dr); // charge-charge - if (pt_i->if_znuc && pt_j->if_znuc) energy += efp_charge_charge_energy(pt_i->znuc, pt_j->znuc, &dr); // monopole - monopole - if (pt_i->if_mon && pt_j->if_mon) energy += ccdamp * efp_charge_charge_energy(pt_i->monopole, pt_j->monopole, &dr); // monopole - dipole - if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_dip) energy += efp_charge_dipole_energy(qi, &pt_j->dipole, &dr); // dipole - monopole - if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_dip) energy -= efp_charge_dipole_energy(qj, &pt_i->dipole, &dr); // monopole - quadrupole - if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_quad) energy += efp_charge_quadrupole_energy(qi, pt_j->quadrupole, &dr); // quadrupole - monopole - if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_quad) energy += efp_charge_quadrupole_energy(qj, pt_i->quadrupole, &dr); // monopole - octupole - if ((pt_i->if_znuc || pt_i->if_mon) && pt_j->if_oct) energy += efp_charge_octupole_energy(qi, pt_j->octupole, &dr); // octupole - monopole - if ((pt_j->if_znuc || pt_j->if_mon) && pt_i->if_oct) energy -= efp_charge_octupole_energy(qj, pt_i->octupole, &dr); /* dipole - dipole */ - if (pt_i->if_dip && pt_j->if_dip) energy += efp_dipole_dipole_energy(&pt_i->dipole, &pt_j->dipole, &dr); /* dipole - quadrupole */ - if (pt_i->if_dip && pt_j->if_quad) energy += efp_dipole_quadrupole_energy(&pt_i->dipole, pt_j->quadrupole, &dr); /* quadrupole - dipole */ - if (pt_j->if_dip && pt_i->if_dip) energy -= efp_dipole_quadrupole_energy(&pt_j->dipole, pt_i->quadrupole, &dr); /* quadrupole - quadrupole */ - if (pt_i->if_quad && pt_j->if_quad) energy += efp_quadrupole_quadrupole_energy(pt_i->quadrupole, pt_j->quadrupole, &dr); return energy; } +static double +ch_mult_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, + size_t pt_i_idx, size_t pt_j_idx, const struct swf *swf) +{ + struct frag *fr_i = efp->frags + fr_i_idx; + struct frag *fr_j = efp->frags + fr_j_idx; + struct multipole_pt *pt_i = fr_i->multipole_pts + pt_i_idx; + struct multipole_pt *pt_j = fr_j->multipole_pts + pt_j_idx; + + vec_t dr = { + pt_j->x - pt_i->x - swf->cell.x, + pt_j->y - pt_i->y - swf->cell.y, + pt_j->z - pt_i->z - swf->cell.z + }; + + double energy = 0.0, ccdamp = 1.0, ccdamp_i = 1.0, ccdamp_j = 1.0; + double qi = pt_i->monopole + pt_i->znuc; + double qj = pt_j->monopole + pt_j->znuc; + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + //double screen_i = fr_i->screen_params[pt_i_idx]; + //double screen_j = fr_j->screen_params[pt_j_idx]; + double screen_i = pt_i->screen2; + double screen_j = pt_j->screen2; + + ccdamp = get_screen_damping(r, screen_i, screen_j); + ccdamp_j = get_screen_damping(r, screen_j, HUGE_VAL); + ccdamp_i = get_screen_damping(r, screen_i, HUGE_VAL); + } + + // charge - monopole + energy += ccdamp_j * efp_charge_charge_energy(pt_i->znuc, pt_j->monopole, &dr); + + // monopole - charge + energy += ccdamp_i * efp_charge_charge_energy(pt_j->znuc, pt_i->monopole, &dr); + + // charge-charge + energy += efp_charge_charge_energy(pt_i->znuc, pt_j->znuc, &dr); + + // monopole - monopole + energy += ccdamp * efp_charge_charge_energy(pt_i->monopole, + pt_j->monopole, &dr); + + // monopole - dipole + energy += efp_charge_dipole_energy(qi, &pt_j->dipole, &dr); + + // monopole - quadrupole + energy += efp_charge_quadrupole_energy(qi, pt_j->quadrupole, &dr); + + // monopole - octupole + energy += efp_charge_octupole_energy(qi, pt_j->octupole, &dr); + + return energy; +} + +static double +ch_ch_energy(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, + size_t pt_i_idx, size_t pt_j_idx, const struct swf *swf) +{ + struct frag *fr_i = efp->frags + fr_i_idx; + struct frag *fr_j = efp->frags + fr_j_idx; + struct multipole_pt *pt_i = fr_i->multipole_pts + pt_i_idx; + struct multipole_pt *pt_j = fr_j->multipole_pts + pt_j_idx; + + vec_t dr = { + pt_j->x - pt_i->x - swf->cell.x, + pt_j->y - pt_i->y - swf->cell.y, + pt_j->z - pt_i->z - swf->cell.z + }; + + double energy = 0.0, ccdamp = 1.0, ccdamp_i = 1.0, ccdamp_j = 1.0; + double qi = pt_i->monopole + pt_i->znuc; + double qj = pt_j->monopole + pt_j->znuc; + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + //double screen_i = fr_i->screen_params[pt_i_idx]; + //double screen_j = fr_j->screen_params[pt_j_idx]; + double screen_i = pt_i->screen2; + double screen_j = pt_j->screen2; + + ccdamp = get_screen_damping(r, screen_i, screen_j); + ccdamp_j = get_screen_damping(r, screen_j, HUGE_VAL); + ccdamp_i = get_screen_damping(r, screen_i, HUGE_VAL); + } + + // charge - monopole + energy += ccdamp_j * efp_charge_charge_energy(pt_i->znuc, pt_j->monopole, &dr); + + // monopole - charge + energy += ccdamp_i * efp_charge_charge_energy(pt_j->znuc, pt_i->monopole, &dr); + + // charge-charge + energy += efp_charge_charge_energy(pt_i->znuc, pt_j->znuc, &dr); + + // monopole - monopole + energy += ccdamp * efp_charge_charge_energy(pt_i->monopole, + pt_j->monopole, &dr); + + return energy; +} + static void -mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, +ch_ch_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, size_t pt_i_idx, size_t pt_j_idx, const struct swf *swf) { struct frag *fr_i = efp->frags + fr_i_idx; @@ -174,21 +263,132 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, double qi = pt_i->monopole + pt_i->znuc; double qj = pt_j->monopole + pt_j->znuc; - bool if_qi = pt_i->if_mon || pt_i->if_znuc; - bool if_qj = pt_j->if_mon || pt_j->if_znuc; - vec_t force_, torque_i_, torque_j_; vec_t force = vec_zero, torque_i = vec_zero, torque_j = vec_zero; // charge-charge - if (pt_i->if_znuc && pt_j->if_znuc) { efp_charge_charge_grad(pt_i->znuc, pt_j->znuc, &dr, &force_, &torque_i_, &torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + + + // monopole - monopole + { efp_charge_charge_grad(pt_i->monopole, pt_j->monopole, &dr, + &force_, &torque_i_, &torque_j_); + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + double screen_i = pt_i->screen2; + double screen_j = pt_j->screen2; + double gdamp = get_screen_damping_grad(r, screen_i, screen_j); + + force_.x *= gdamp; + force_.y *= gdamp; + force_.z *= gdamp; + } + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + } + + // charge-monopole + { efp_charge_charge_grad(pt_i->znuc, pt_j->monopole, &dr, + &force_, &torque_i_, &torque_j_); + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + double screen_j = pt_j->screen2; + double gdamp_j = get_screen_damping_grad(r, screen_j, HUGE_VAL); + + force_.x *= gdamp_j; + force_.y *= gdamp_j; + force_.z *= gdamp_j; + //printf("MM %d %d %d %d gdamp %lf \n", + // fr_i_idx, fr_j_idx, pt_i_idx, pt_j_idx, gdamp_j); + } + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + } + + // monopole-charge + { + efp_charge_charge_grad(pt_i->monopole, pt_j->znuc, &dr, + &force_, &torque_i_, &torque_j_); + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + double screen_i = pt_i->screen2; + double gdamp_i = get_screen_damping_grad(r, screen_i, HUGE_VAL); + + force_.x *= gdamp_i; + force_.y *= gdamp_i; + force_.z *= gdamp_i; + } + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); } + vec_scale(&force, swf->swf); + vec_scale(&torque_i, swf->swf); + vec_scale(&torque_j, swf->swf); + + efp_add_stress(&swf->dr, &force, &efp->stress); + + // a check for torch special model with elpot on special fragment + // gradient is not added to the special fragment in this case + // this assumes that we use ml/efp fragment that induces field to other fragments due to its efp nature (multipoles and ind dipoles) + // this might need to be changed if ml fragment uses ml-predicted charges instead + if (!efp->opts.enable_elpot) { + efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + } + else if ( efp->opts.special_fragment >= 0) { + if ((size_t)efp->opts.special_fragment != fr_i_idx && (size_t)efp->opts.special_fragment != fr_j_idx) { + efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + } + else if ((size_t)efp->opts.special_fragment == fr_i_idx) + efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + else if ((size_t)efp->opts.special_fragment == fr_j_idx) + efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + } + else + printf("\nERROR: special fragment is not defined in elpot model!\n"); + + // if (!efp->opts.enable_elpot || (efp->opts.special_fragment != fr_i_idx && efp->opts.special_fragment != fr_j_idx)) { + // efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + // efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + // } + // else if (efp->opts.enable_elpot && efp->opts.special_fragment == fr_i_idx) + // efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + // else if (efp->opts.enable_elpot && efp->opts.special_fragment == fr_j_idx) + // efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); +} + +static void +ch_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, + size_t pt_i_idx, size_t pt_j_idx, const struct swf *swf) +{ + struct frag *fr_i = efp->frags + fr_i_idx; + struct frag *fr_j = efp->frags + fr_j_idx; + struct multipole_pt *pt_i = fr_i->multipole_pts + pt_i_idx; + struct multipole_pt *pt_j = fr_j->multipole_pts + pt_j_idx; + + vec_t dr = { + pt_j->x - pt_i->x - swf->cell.x, + pt_j->y - pt_i->y - swf->cell.y, + pt_j->z - pt_i->z - swf->cell.z + }; + + double qi = pt_i->monopole + pt_i->znuc; + double qj = pt_j->monopole + pt_j->znuc; + + vec_t force_, torque_i_, torque_j_; + vec_t force = vec_zero, torque_i = vec_zero, torque_j = vec_zero; + + // charge-charge + efp_charge_charge_grad(pt_i->znuc, pt_j->znuc, &dr, + &force_, &torque_i_, &torque_j_); + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + // monopole - monopole - if (pt_i->if_mon && pt_j->if_mon) { + { efp_charge_charge_grad(pt_i->monopole, pt_j->monopole, &dr, &force_, &torque_i_, &torque_j_); @@ -206,7 +406,7 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, } // charge-monopole - if (pt_i->if_znuc && pt_j->if_mon) { + { efp_charge_charge_grad(pt_i->znuc, pt_j->monopole, &dr, &force_, &torque_i_, &torque_j_); @@ -225,7 +425,7 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, } // monopole-charge - if (pt_j->if_znuc && pt_i->if_mon) { + { efp_charge_charge_grad(pt_i->monopole, pt_j->znuc, &dr, &force_, &torque_i_, &torque_j_); @@ -242,80 +442,194 @@ mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, } // monopole - dipole - if (if_qi && pt_j->if_dip) { efp_charge_dipole_grad(qi, &pt_j->dipole, &dr, &force_, &torque_i_, &torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + + // monopole - quadrupole + efp_charge_quadrupole_grad(qi, pt_j->quadrupole, &dr, + &force_, &torque_i_, &torque_j_); + vec_negate(&torque_j_); + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + + // monopole - octupole + efp_charge_octupole_grad(qi, pt_j->octupole, &dr, + &force_, &torque_i_, &torque_j_); + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + + vec_scale(&force, swf->swf); + vec_scale(&torque_i, swf->swf); + vec_scale(&torque_j, swf->swf); + + efp_add_stress(&swf->dr, &force, &efp->stress); + + // a check for torch special model with elpot on special fragment + // gradient is not added to the special fragment in this case + // this assumes that we use ml/efp fragment that induces field to other fragments due to its efp nature (multipoles and ind dipoles) + // this might need to be changed if ml fragment uses ml-predicted charges instead + if (!efp->opts.enable_elpot) { + efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + } + else if ( efp->opts.special_fragment >= 0) { + if ((size_t)efp->opts.special_fragment != fr_i_idx && (size_t)efp->opts.special_fragment != fr_j_idx) { + efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + } + else if ((size_t)efp->opts.special_fragment == fr_i_idx) + efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + else if ((size_t)efp->opts.special_fragment == fr_j_idx) + efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + } + else + printf("\nERROR: special fragment is not defined in elpot model!\n"); + + // if (!efp->opts.enable_elpot || (efp->opts.special_fragment != fr_i_idx && efp->opts.special_fragment != fr_j_idx)) { + // efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); + // efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + // } + // else if (efp->opts.enable_elpot && efp->opts.special_fragment == fr_i_idx) + // efp_sub_force(efp->grad + fr_j_idx, CVEC(fr_j->x), CVEC(pt_j->x), &force, &torque_j); + // else if (efp->opts.enable_elpot && efp->opts.special_fragment == fr_j_idx) + // efp_add_force(efp->grad + fr_i_idx, CVEC(fr_i->x), CVEC(pt_i->x), &force, &torque_i); +} + + +static void +mult_mult_grad(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx, + size_t pt_i_idx, size_t pt_j_idx, const struct swf *swf) +{ + struct frag *fr_i = efp->frags + fr_i_idx; + struct frag *fr_j = efp->frags + fr_j_idx; + struct multipole_pt *pt_i = fr_i->multipole_pts + pt_i_idx; + struct multipole_pt *pt_j = fr_j->multipole_pts + pt_j_idx; + + vec_t dr = { + pt_j->x - pt_i->x - swf->cell.x, + pt_j->y - pt_i->y - swf->cell.y, + pt_j->z - pt_i->z - swf->cell.z + }; + + double qi = pt_i->monopole + pt_i->znuc; + double qj = pt_j->monopole + pt_j->znuc; + + vec_t force_, torque_i_, torque_j_; + vec_t force = vec_zero, torque_i = vec_zero, torque_j = vec_zero; + + // charge-charge + efp_charge_charge_grad(pt_i->znuc, pt_j->znuc, &dr, + &force_, &torque_i_, &torque_j_); + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + + // monopole - monopole + { + efp_charge_charge_grad(pt_i->monopole, pt_j->monopole, &dr, + &force_, &torque_i_, &torque_j_); + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + double screen_i = pt_i->screen2; + double screen_j = pt_j->screen2; + double gdamp = get_screen_damping_grad(r, screen_i, screen_j); + + force_.x *= gdamp; + force_.y *= gdamp; + force_.z *= gdamp; + } + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + } + + // charge-monopole + { + efp_charge_charge_grad(pt_i->znuc, pt_j->monopole, &dr, + &force_, &torque_i_, &torque_j_); + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + double screen_j = pt_j->screen2; + double gdamp_j = get_screen_damping_grad(r, screen_j, HUGE_VAL); + + force_.x *= gdamp_j; + force_.y *= gdamp_j; + force_.z *= gdamp_j; + //printf("MM %d %d %d %d gdamp %lf \n", + // fr_i_idx, fr_j_idx, pt_i_idx, pt_j_idx, gdamp_j); + } + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); } + // monopole-charge + { + efp_charge_charge_grad(pt_i->monopole, pt_j->znuc, &dr, + &force_, &torque_i_, &torque_j_); + + if (efp->opts.elec_damp == EFP_ELEC_DAMP_SCREEN) { + double r = vec_len(&dr); + double screen_i = pt_i->screen2; + double gdamp_i = get_screen_damping_grad(r, screen_i, HUGE_VAL); + + force_.x *= gdamp_i; + force_.y *= gdamp_i; + force_.z *= gdamp_i; + } + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + } + + // monopole - dipole + efp_charge_dipole_grad(qi, &pt_j->dipole, &dr, + &force_, &torque_i_, &torque_j_); + add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); + // dipole - monopole - if (if_qj && pt_i->if_dip) { efp_charge_dipole_grad(qj, &pt_i->dipole, &dr, &force_, &torque_j_, &torque_i_); vec_negate(&force_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } - + // monopole - quadrupole - if (if_qi && pt_j->if_quad) { - efp_charge_quadrupole_grad(qi, pt_j->quadrupole, &dr, + efp_charge_quadrupole_grad(qi, pt_j->quadrupole, &dr, &force_, &torque_i_, &torque_j_); vec_negate(&torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } // quadrupole - monopole - if (if_qj && pt_i->if_quad) { efp_charge_quadrupole_grad(qj, pt_i->quadrupole, &dr, &force_, &torque_j_, &torque_i_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } // monopole - octupole - if (if_qi && pt_j->if_oct) { efp_charge_octupole_grad(qi, pt_j->octupole, &dr, &force_, &torque_i_, &torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } // octupole - monopole - if (if_qj && pt_i->if_oct) { efp_charge_octupole_grad(qj, pt_i->octupole, &dr, &force_, &torque_j_, &torque_i_); vec_negate(&force_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } /* dipole - dipole */ - if (pt_i->if_dip && pt_j->if_dip) { efp_dipole_dipole_grad(&pt_i->dipole, &pt_j->dipole, &dr, &force_, &torque_i_, &torque_j_); vec_negate(&torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } /* dipole - quadrupole */ - if (pt_i->if_dip && pt_j->if_quad) { efp_dipole_quadrupole_grad(&pt_i->dipole, pt_j->quadrupole, &dr, &force_, &torque_i_, &torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } /* quadrupole - dipole */ - if (pt_j->if_dip && pt_i->if_quad) { efp_dipole_quadrupole_grad(&pt_j->dipole, pt_i->quadrupole, &dr, &force_, &torque_j_, &torque_i_); vec_negate(&force_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } /* quadrupole - quadrupole */ - if (pt_i->if_quad && pt_j->if_quad) { efp_quadrupole_quadrupole_grad(pt_i->quadrupole, pt_j->quadrupole, &dr, &force_, &torque_i_, &torque_j_); vec_negate(&torque_j_); add_3(&force, &force_, &torque_i, &torque_i_, &torque_j, &torque_j_); - } vec_scale(&force, swf->swf); vec_scale(&torque_i, swf->swf); @@ -367,14 +681,50 @@ efp_frag_frag_elec(struct efp *efp, size_t fr_i_idx, size_t fr_j_idx) return 0.0; } else { + if (fr_i->if_mm_frag && fr_j->if_mm_frag) { + /* charges - charges */ + for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { + energy += ch_ch_energy(efp, fr_i_idx, fr_j_idx, + ii, jj, &swf); + if (efp->do_gradient) + ch_ch_grad(efp, fr_i_idx, fr_j_idx, ii, jj, &swf); + } + } + } + else if (fr_i->if_mm_frag) { + /* charges - higher-order */ + for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { + energy += ch_mult_energy(efp, fr_i_idx, fr_j_idx, + ii, jj, &swf); + if (efp->do_gradient) + ch_mult_grad(efp, fr_i_idx, fr_j_idx, ii, jj, &swf); + } + } + } + else if (fr_j->if_mm_frag) { + /* charges - higher-order */ + for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { + // careful: flipping order of fragments + energy += ch_mult_energy(efp, fr_j_idx, fr_i_idx, + jj, ii, &swf); + if (efp->do_gradient) + ch_mult_grad(efp, fr_j_idx, fr_i_idx, jj, ii, &swf); + } + } + } + else { /* mult points - mult points */ - for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { - for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { - energy += mult_mult_energy(efp, fr_i_idx, fr_j_idx, - ii, jj, &swf); - if (efp->do_gradient) { - mult_mult_grad(efp, fr_i_idx, fr_j_idx, - ii, jj, &swf); + for (size_t ii = 0; ii < fr_i->n_multipole_pts; ii++) { + for (size_t jj = 0; jj < fr_j->n_multipole_pts; jj++) { + energy += mult_mult_energy(efp, fr_i_idx, fr_j_idx, + ii, jj, &swf); + if (efp->do_gradient) { + mult_mult_grad(efp, fr_i_idx, fr_j_idx, + ii, jj, &swf); + } } } } diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 8eded856..a4b4dc90 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -135,3 +135,28 @@ foreach(test_name add_mpi_test(${test_name} 2) endif() endforeach() + +# --- Torch-Specific Tests --- +if(TORCH_SWITCH) + set(torch_tests + #torch_efp_1 + torch_efp_2 + torch_efp_3 + torch_gas_gtest + torch_gas_opt + torch_mm_gtest_1 + #torch_mm_opt_1 + torch_mm_opt_2 + ) + + foreach(test_name ${torch_tests}) + add_serial_test(${test_name}) + + set_tests_properties("${test_name}_serial" PROPERTIES LABELS "torch;serial") + + if (LIBEFP_ENABLE_OPENMP) + add_omp_test(${test_name} 2) + set_tests_properties("${test_name}_omp" PROPERTIES LABELS "torch;omp") + endif() + endforeach() +endif() diff --git a/tests/gtest_elpot.in b/tests/gtest_elpot.in new file mode 100644 index 00000000..0f4ff37f --- /dev/null +++ b/tests/gtest_elpot.in @@ -0,0 +1,22 @@ +run_type gtest +ref_energy -76.3938952213 +gtest_tol 5.0e-6 +num_step_dist 0.001 +coord atoms +terms qq lj +special_terms qq lj +elec_damp off +disp_damp off +fraglib_path ../fraglib +special_fragment 0 +enable_torch true +enable_elpot true +custom_nn ANIMM.pt +opt_special_frag 0 +atom_gradient mm +print 0 + +fragment tip3p_mm_l +A01O -1.815220 2.663988 0.000000 +A02H -1.616905 1.722730 0.001942 +A03H -2.465495 2.770431 -0.695494 diff --git a/tests/lig.efp b/tests/lig.efp new file mode 100644 index 00000000..fe3992f1 --- /dev/null +++ b/tests/lig.efp @@ -0,0 +1,130 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + ligEFP + $lig +EFP DATA FOR lig + COORDINATES (BOHR) +O0 61.81049341 74.22628723 83.85624833 15.99940 8.0 +O1 60.93032518 72.49347462 82.57018340 12.01070 6.0 +O2 60.39059385 70.07009697 83.35713371 14.00670 7.0 +O3 61.32884194 68.69358497 85.41495653 12.01070 6.0 +O4 63.91601550 68.23631256 85.74934260 12.01070 6.0 +O5 64.89849816 66.73906780 87.69600677 12.01070 6.0 +O6 63.22465299 65.55660589 89.48541242 12.01070 6.0 +O7 60.57116809 65.84378377 88.98673934 12.01070 6.0 +O8 59.64810341 67.31395072 86.91545420 12.01070 6.0 +O9 60.12537557 73.04745220 79.83136063 12.01070 6.0 +O10 60.66363361 75.21739333 78.48548126 12.01070 6.0 +O11 59.43516646 75.01989660 76.18913048 12.01070 6.0 +O12 58.44249245 72.70377588 76.17981320 14.00670 7.0 +O13 58.65576281 71.40422161 78.48055229 14.00670 7.0 +O14 59.61977759 69.17600689 81.82361102 1.00794 1.0 +O15 65.15111469 69.02321330 84.29093491 1.00794 1.0 +O16 66.94241264 66.47584093 87.88905662 1.00794 1.0 +O17 63.94687339 64.10253244 90.76741342 1.00794 1.0 +O18 59.35135142 64.64630066 90.15388721 1.00794 1.0 +O19 57.65844816 67.46766793 86.37761067 1.00794 1.0 +O20 61.77809916 76.79620490 79.18397140 1.00794 1.0 +O21 59.43932951 76.23853735 74.53084717 1.00794 1.0 +O22 57.23238954 72.15159598 74.78975781 1.00794 1.0 +STOP +MONOPOLES +O0 -0.553461 0.0 +O1 0.665472 0.0 +O2 -0.576970 0.0 +O3 0.444260 0.0 +O4 -0.321806 0.0 +O5 -0.126782 0.0 +O6 -0.185221 0.0 +O7 -0.126782 0.0 +O8 -0.321806 0.0 +O9 0.209880 0.0 +O10 -0.386399 0.0 +O11 0.004106 0.0 +O12 -0.201827 0.0 +O13 -0.355191 0.0 +O14 0.249828 0.0 +O15 0.192460 0.0 +O16 0.154317 0.0 +O17 0.145993 0.0 +O18 0.154317 0.0 +O19 0.192460 0.0 +O20 0.213462 0.0 +O21 0.171433 0.0 +O22 0.358257 0.0 +STOP +SCREEN2 (FROM VDWSCL= 0.700) +O0 1.0000000000 10.000000 +O1 1.0000000000 10.000000 +O2 1.0000000000 10.000000 +O3 1.0000000000 10.000000 +O4 1.0000000000 10.000000 +O5 1.0000000000 10.000000 +O6 1.0000000000 10.000000 +O7 1.0000000000 10.000000 +O8 1.0000000000 10.000000 +O9 1.0000000000 10.000000 +O10 1.0000000000 10.000000 +O11 1.0000000000 10.000000 +O12 1.0000000000 10.000000 +O13 1.0000000000 10.000000 +O14 1.0000000000 10.000000 +O15 1.0000000000 10.000000 +O16 1.0000000000 10.000000 +O17 1.0000000000 10.000000 +O18 1.0000000000 10.000000 +O19 1.0000000000 10.000000 +O20 1.0000000000 10.000000 +O21 1.0000000000 10.000000 +O22 1.0000000000 10.000000 +STOP +MM_LJ +O0 0.304812 0.612119 +O1 0.331521 0.413379 +O2 0.326995 0.491202 +O3 0.331521 0.413379 +O4 0.331521 0.413379 +O5 0.331521 0.413379 +O6 0.331521 0.413379 +O7 0.331521 0.413379 +O8 0.331521 0.413379 +O9 0.331521 0.413379 +O10 0.331521 0.413379 +O11 0.331521 0.413379 +O12 0.320581 0.854373 +O13 0.338417 0.393714 +O14 0.11065 0.04184 +O15 0.262548 0.067362 +O16 0.262548 0.067362 +O17 0.262548 0.067362 +O18 0.262548 0.067362 +O19 0.262548 0.067362 +O20 0.262548 0.067362 +O21 0.253639 0.067362 +O22 0.11065 0.04184 +STOP +MM_CHARGE +O0 -0.553461 +O1 0.665472 +O2 -0.57697 +O3 0.44426 +O4 -0.321806 +O5 -0.126782 +O6 -0.185221 +O7 -0.126782 +O8 -0.321806 +O9 0.20988 +O10 -0.386399 +O11 0.004106 +O12 -0.201827 +O13 -0.355191 +O14 0.249828 +O15 0.19246 +O16 0.154317 +O17 0.145993 +O18 0.154317 +O19 0.19246 +O20 0.213462 +O21 0.171433 +O22 0.358257 +STOP +$END \ No newline at end of file diff --git a/tests/no_lj_test.inp b/tests/no_lj_test.inp new file mode 100644 index 00000000..1f9db07d --- /dev/null +++ b/tests/no_lj_test.inp @@ -0,0 +1,23 @@ +run_type opt +coord points +terms qq +special_terms qq +disp_damp off +userlib_path . +special_fragment 1 +enable_torch true +enable_elpot true +custom_nn ANIMM.pt +opt_special_frag 0 +max_steps 200 +opt_tol 5.0e-4 +print 0 + +fragment sol + 13.74158859 48.78915787 40.33430099 + 12.84534693 48.85788441 39.87373590 + 14.14191723 49.71623898 40.35318375 +fragment lig + 32.70870686 39.27886248 44.37481880 + 32.24294186 38.36189747 43.69426250 + 31.95732832 37.07950115 44.11069870 diff --git a/tests/opt_1.in b/tests/opt_1.in index df55c7da..e0682b0c 100644 --- a/tests/opt_1.in +++ b/tests/opt_1.in @@ -1,6 +1,7 @@ # water tetramer -run_type opt +run_type opttest +ref_energy -0.0377609429 max_steps 100 coord points fraglib_path ../fraglib diff --git a/tests/sol.efp b/tests/sol.efp new file mode 100644 index 00000000..b338955a --- /dev/null +++ b/tests/sol.efp @@ -0,0 +1,290915 @@ + RUNTYP=MAKEFP EFFECTIVE FRAGMENT POTENTIAL DATA FOLLOWS... + solEFP + $sol +EFP DATA FOR sol + COORDINATES (BOHR) +O0 25.96783708 92.19813959 76.22077681 14.01000 7.0 +O1 24.27418593 92.32801392 75.35043499 1.00800 1.0 +O2 26.72434852 93.95006886 76.25646006 1.00800 1.0 +O3 25.60690711 91.65233039 78.01373279 1.00800 1.0 +O4 27.70036586 90.31494831 75.14790115 12.01000 6.0 +O5 28.01957077 91.06171895 73.25496458 1.00800 1.0 +O6 30.18053480 90.12992719 76.66952042 12.01000 6.0 +O7 31.24189001 91.89183152 76.55967736 1.00800 1.0 +O8 29.84917640 89.57103415 78.62416825 1.00800 1.0 +O9 32.25428441 88.38803607 75.55127479 12.01000 6.0 +O10 34.01245147 88.44631867 76.62284387 1.00800 1.0 +O11 31.50230546 86.47781205 75.71976990 1.00800 1.0 +O12 33.04034713 89.35561019 72.31944229 32.06000 16.0 +O13 35.14002115 86.79235609 71.32916969 12.01000 6.0 +O14 36.93788130 87.43105881 72.10541502 1.00800 1.0 +O15 34.58534747 85.00232868 72.18411187 1.00800 1.0 +O16 35.41936630 86.74189496 69.28903079 1.00800 1.0 +O17 26.40841455 87.85466195 74.71718388 12.01000 6.0 +O18 26.72161596 86.13410871 76.21380238 16.00000 8.0 +O19 24.63710281 87.70788315 72.95781611 14.01000 7.0 +O20 24.01502297 89.16525459 71.89389729 1.00800 1.0 +O21 23.43881547 85.43999786 72.36209547 12.01000 6.0 +O22 23.19631370 84.43884008 74.14581523 1.00800 1.0 +O23 20.76163186 86.08054783 71.19176223 12.01000 6.0 +O24 19.99539315 87.68012052 72.23916405 1.00800 1.0 +O25 21.26887883 86.82998568 69.34140674 1.00800 1.0 +O26 18.62038823 84.05337112 70.89425334 12.01000 6.0 +O27 17.19973628 84.68943364 69.54519311 1.00800 1.0 +O28 19.36116435 82.38796466 69.93483862 1.00800 1.0 +O29 17.45723447 83.25953649 73.52005670 12.01000 6.0 +O30 16.59814052 84.94136983 75.00200543 16.00000 8.0 +O31 17.54749679 80.99281360 74.34225320 16.00000 8.0 +O32 24.81043453 83.56109578 70.68160925 12.01000 6.0 +O33 24.39039971 81.39078069 71.03633747 16.00000 8.0 +O34 26.42396289 84.45159051 68.92980163 14.01000 7.0 +O35 26.79691568 86.30726245 68.68436681 1.00800 1.0 +O36 27.66501152 82.78105686 67.11560695 12.01000 6.0 +O37 26.17943367 81.99263778 65.92639135 1.00800 1.0 +O38 29.39614360 84.53013867 65.60016466 12.01000 6.0 +O39 30.63714268 85.70794645 66.74710105 1.00800 1.0 +O40 30.79616280 83.23817160 64.81686829 1.00800 1.0 +O41 28.19661501 85.71153279 63.41299013 12.01000 6.0 +O42 26.10688002 86.55985645 63.48198671 16.00000 8.0 +O43 29.45439467 86.19594160 61.38916101 14.01000 7.0 +O44 28.45119589 86.90282993 59.92739223 1.00800 1.0 +O45 31.01535784 85.16314648 61.01552788 1.00800 1.0 +O46 29.07598802 80.45701555 68.18550901 12.01000 6.0 +O47 29.27914136 78.52325501 66.86234614 16.00000 8.0 +O48 29.97507916 80.65658930 70.46821274 14.01000 7.0 +O49 29.67898722 82.26249668 71.45626416 1.00800 1.0 +O50 31.25703284 78.60775037 71.78387853 12.01000 6.0 +O51 31.24026804 76.68227987 71.05237690 1.00800 1.0 +O52 34.01746155 79.26904344 71.78527972 12.01000 6.0 +O53 34.06086262 81.26632192 72.28706157 1.00800 1.0 +O54 35.04465412 78.13008172 73.16020578 1.00800 1.0 +O55 35.23964809 78.91843772 69.20631960 12.01000 6.0 +O56 36.60908876 76.78857263 68.52932950 12.01000 6.0 +O57 36.80249455 75.25890662 69.86648632 1.00800 1.0 +O58 38.02624447 76.61239121 66.37645505 12.01000 6.0 +O59 39.17536151 74.93451365 66.20458534 1.00800 1.0 +O60 38.08395039 78.61489603 64.54939277 12.01000 6.0 +O61 39.15006786 78.48773399 62.81372820 1.00800 1.0 +O62 36.63599309 80.74078731 65.09369712 12.01000 6.0 +O63 36.60975330 82.26391139 63.73550884 1.00800 1.0 +O64 35.30511689 80.90718288 67.44851521 12.01000 6.0 +O65 34.42498472 82.68565830 67.92565672 1.00800 1.0 +O66 30.54081373 78.54793591 74.73621494 12.01000 6.0 +O67 29.87608974 80.52646268 75.85298729 16.00000 8.0 +O68 30.67924392 76.31679714 75.79474073 14.01000 7.0 +O69 31.39424206 74.85917789 74.79125812 1.00800 1.0 +O70 30.41602155 75.83227118 78.45142900 12.01000 6.0 +O71 29.80179700 77.52597193 79.44988351 1.00800 1.0 +O72 28.27811649 73.87052727 78.78440938 12.01000 6.0 +O73 28.67083696 72.15348376 77.71656179 1.00800 1.0 +O74 28.23030457 73.28247491 80.75790804 1.00800 1.0 +O75 25.54078276 74.76091836 78.06972662 12.01000 6.0 +O76 25.56223325 75.39183566 76.10904147 1.00800 1.0 +O77 24.15606858 73.26966137 78.38835260 1.00800 1.0 +O78 24.64363121 77.15034289 79.46119222 12.01000 6.0 +O79 25.52833869 77.74178334 81.49774026 16.00000 8.0 +O80 22.92342939 78.64508259 78.42361231 14.01000 7.0 +O81 22.52087574 80.34264000 79.19761392 1.00800 1.0 +O82 22.03026291 78.15763710 76.80882917 1.00800 1.0 +O83 32.72021632 74.87064430 79.90586289 12.01000 6.0 +O84 33.69540016 72.91600097 79.14628775 16.00000 8.0 +O85 33.29251986 75.89496014 82.08312538 14.01000 7.0 +O86 32.21771360 77.34803336 82.69648941 1.00800 1.0 +O87 35.07049743 74.77820130 83.98995230 12.01000 6.0 +O88 36.90578893 74.40198656 83.13382520 1.00800 1.0 +O89 35.71680535 76.49046452 86.17855053 12.01000 6.0 +O90 33.89606874 77.20175017 86.82801229 1.00800 1.0 +O91 36.76304026 75.32730849 87.51842865 1.00800 1.0 +O92 37.26577950 78.84722446 85.50748061 12.01000 6.0 +O93 39.19606859 78.16890977 85.26938519 1.00800 1.0 +O94 36.60157140 79.71295720 83.76045328 1.00800 1.0 +O95 37.10640119 80.70168894 87.57538664 12.01000 6.0 +O96 35.16771170 81.39604307 87.62138737 1.00800 1.0 +O97 37.47929091 79.62284805 89.28998369 1.00800 1.0 +O98 38.73871505 83.04857292 87.49779366 12.01000 6.0 +O99 40.74611730 82.60294709 87.61844981 1.00800 1.0 +O100 38.47788509 83.87690135 85.63001103 1.00800 1.0 +O101 38.01159273 84.85011628 89.54669567 14.01000 7.0 +O102 37.83140144 84.11879937 91.30041810 1.00800 1.0 +O103 39.23822165 86.30980352 89.63343473 1.00800 1.0 +O104 36.42099940 85.79932615 89.08644512 1.00800 1.0 +O105 33.93826461 72.19182520 84.93934238 12.01000 6.0 +O106 31.64489870 71.81998076 85.10217863 16.00000 8.0 +O107 35.70555973 70.46618979 85.34294128 14.01000 7.0 +O108 37.50926573 71.08338344 85.25044424 1.00800 1.0 +O109 35.20367651 67.86584226 86.23544545 12.01000 6.0 +O110 33.21521521 67.73442257 86.75652868 1.00800 1.0 +O111 35.67041715 65.89959288 84.02787024 12.01000 6.0 +O112 37.55819274 66.15170028 83.24331684 1.00800 1.0 +O113 35.53844328 63.10805626 84.72420677 12.01000 6.0 +O114 35.90551872 62.09579702 82.96827665 1.00800 1.0 +O115 37.10738564 62.60431002 85.96008089 1.00800 1.0 +O116 33.69386154 62.56510803 85.46279547 1.00800 1.0 +O117 33.47779330 66.37847348 82.02926715 12.01000 6.0 +O118 31.67665317 65.81179052 82.85238727 1.00800 1.0 +O119 33.16683335 68.41031784 81.89619395 1.00800 1.0 +O120 33.98394320 65.61081556 80.18608434 1.00800 1.0 +O121 36.48119683 67.43733718 88.70716666 12.01000 6.0 +O122 35.25812947 66.84097676 90.59516075 16.00000 8.0 +O123 38.93339139 68.12751024 89.02260278 14.01000 7.0 +O124 39.95415693 68.42978142 87.43845677 1.00800 1.0 +O125 40.39960703 68.37017421 91.39707818 12.01000 6.0 +O126 39.17000903 69.14919491 92.85446765 1.00800 1.0 +O127 41.32267174 65.75673833 92.15788782 12.01000 6.0 +O128 42.42319739 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0.417 +O58111 -0.834 +O58112 0.417 +O58113 0.417 +O58114 -0.834 +O58115 0.417 +O58116 0.417 +O58117 -0.834 +O58118 0.417 +O58119 0.417 +O58120 -0.834 +O58121 0.417 +O58122 0.417 +O58123 -0.834 +O58124 0.417 +O58125 0.417 +O58126 -0.834 +O58127 0.417 +O58128 0.417 +O58129 -0.834 +O58130 0.417 +O58131 0.417 +O58132 -0.834 +O58133 0.417 +O58134 0.417 +O58135 -0.834 +O58136 0.417 +O58137 0.417 +O58138 -0.834 +O58139 0.417 +O58140 0.417 +O58141 -0.834 +O58142 0.417 +O58143 0.417 +O58144 -0.834 +O58145 0.417 +O58146 0.417 +O58147 -0.834 +O58148 0.417 +O58149 0.417 +O58150 -0.834 +O58151 0.417 +O58152 0.417 +O58153 -0.834 +O58154 0.417 +O58155 0.417 +O58156 -0.834 +O58157 0.417 +O58158 0.417 +O58159 -0.834 +O58160 0.417 +O58161 0.417 +O58162 -0.834 +O58163 0.417 +O58164 0.417 +O58165 -0.834 +O58166 0.417 +O58167 0.417 +O58168 -0.834 +O58169 0.417 +O58170 0.417 +O58171 -0.834 +O58172 0.417 +O58173 0.417 +O58174 -0.834 +O58175 0.417 +O58176 0.417 +O58177 -0.834 +O58178 0.417 +O58179 0.417 +STOP +$END diff --git a/tests/test_libefp.inp b/tests/test_libefp.inp new file mode 100644 index 00000000..d35c4490 --- /dev/null +++ b/tests/test_libefp.inp @@ -0,0 +1,23 @@ +run_type opt +coord points +terms qq lj +special_terms qq lj +disp_damp off +userlib_path . +special_fragment 1 +enable_torch true +enable_elpot true +custom_nn ANIMM.pt +opt_special_frag 0 +max_steps 200 +opt_tol 5.0e-4 +print 0 + +fragment sol + 13.74158859 48.78915787 40.33430099 + 12.84534693 48.85788441 39.87373590 + 14.14191723 49.71623898 40.35318375 +fragment lig + 32.70870686 39.27886248 44.37481880 + 32.24294186 38.36189747 43.69426250 + 31.95732832 37.07950115 44.11069870 diff --git a/tests/torch_efp_1.in b/tests/torch_efp_1.in index d2e49e57..0dfabb21 100644 --- a/tests/torch_efp_1.in +++ b/tests/torch_efp_1.in @@ -1,7 +1,8 @@ # TOTAL ENERGY -115.6773809671 # OPTIMIZATION CONVERGED IN 44 STEPS -run_type opt +run_type opttest +ref_energy -115.6773809671 coord atoms terms elec pol disp xr elec_damp overlap diff --git a/tests/torch_efp_2.in b/tests/torch_efp_2.in index c6788eba..ae146700 100644 --- a/tests/torch_efp_2.in +++ b/tests/torch_efp_2.in @@ -2,7 +2,9 @@ # OPTIMIZATION CONVERGED IN 124 STEPS -run_type opt +run_type opttest +ref_energy -56.5371329225 +gtest_tol 1e-4 coord atoms elec_damp screen disp_damp tt diff --git a/tests/torch_efp_3.in b/tests/torch_efp_3.in index 6615ccd5..aa83dadb 100644 --- a/tests/torch_efp_3.in +++ b/tests/torch_efp_3.in @@ -4,7 +4,9 @@ -run_type opt +run_type opttest +ref_energy -115.6944723182 +gtest_tol 2e-5 coord atoms terms elec pol disp xr elec_damp overlap diff --git a/tests/torch_gas_gtest.in b/tests/torch_gas_gtest.in index 835c32de..ce365864 100644 --- a/tests/torch_gas_gtest.in +++ b/tests/torch_gas_gtest.in @@ -2,7 +2,7 @@ run_type gtest ref_energy -76.3884295676 -gtest_tol 5.0e-6 +gtest_tol 1.0e-5 num_step_dist 0.001 coord atoms terms qq lj diff --git a/tests/torch_gas_opt.in b/tests/torch_gas_opt.in index 8045c4d2..eee2674d 100644 --- a/tests/torch_gas_opt.in +++ b/tests/torch_gas_opt.in @@ -1,6 +1,7 @@ # single fragment job is effectively a pure ML calculation of water molecule -run_type opt +run_type opttest +ref_energy -76.3885325979 coord atoms terms qq lj special_terms qq lj diff --git a/tests/torch_mm_gtest_1.in b/tests/torch_mm_gtest_1.in index ef58675d..873cdf5b 100644 --- a/tests/torch_mm_gtest_1.in +++ b/tests/torch_mm_gtest_1.in @@ -1,6 +1,6 @@ run_type gtest ref_energy -76.3937716824 -gtest_tol 5.0e-6 +gtest_tol 1.0e-5 coord atoms terms qq lj fraglib_path ../fraglib diff --git a/tests/torch_mm_opt_1.in b/tests/torch_mm_opt_1.in index a4009f4c..3e023d08 100644 --- a/tests/torch_mm_opt_1.in +++ b/tests/torch_mm_opt_1.in @@ -1,4 +1,5 @@ -run_type opt +run_type opttest +ref_energy -76.3998235897 coord atoms terms qq lj special_terms qq lj diff --git a/tests/torch_mm_opt_2.in b/tests/torch_mm_opt_2.in index e47cc56f..3b19b54e 100644 --- a/tests/torch_mm_opt_2.in +++ b/tests/torch_mm_opt_2.in @@ -1,4 +1,6 @@ -run_type opt +run_type opttest +ref_energy -76.3989390114 +gtest_tol 5.0e-6 coord atoms terms qq lj special_terms qq lj