[Refactor] Remove parameter.h is some files in source_basis

source/source_base/module_device/memory_op.cpp

@@ -452,6 +452,11 @@ void set_dsp_cluster_id(int id)
     g_dsp_cluster_id = id;
 }
 
+int get_dsp_cluster_id()
+{
+    return g_dsp_cluster_id;
+}
+
 template <typename FPTYPE>
 struct resize_memory_op_mt<FPTYPE, base_device::DEVICE_CPU>
 {

source/source_base/module_device/memory_op.h

@@ -225,6 +225,9 @@ struct delete_memory_op<FPTYPE, base_device::DEVICE_GPU>
 /// Defaults to 0 if never set.
 void set_dsp_cluster_id(int id);
 
+/// @brief Read back the injected DSP cluster id. Returns 0 if never set.
+int get_dsp_cluster_id();
+
 template <typename FPTYPE, typename Device>
 struct resize_memory_op_mt
 {

source/source_base/tool_quit.cpp

@@ -17,13 +17,19 @@ namespace ModuleBase
 namespace
 {
 std::string g_quit_out_dir;
+std::string g_quit_calculation;
 }
 
 void set_quit_out_dir(const std::string& dir)
 {
     g_quit_out_dir = dir;
 }
 
+void set_quit_calculation(const std::string& calculation)
+{
+    g_quit_calculation = calculation;
+}
+
 //==========================================================
 // GLOBAL FUNCTION :
 // NAME : WARNING( write information into GlobalV::ofs_warning)
@@ -139,7 +145,7 @@ void WARNING_QUIT(const std::string &file,const std::string &description,int ret
 
 //Check and print warning information for all cores.
 //Maybe in the future warning.log should be replaced by error.log.
-void CHECK_WARNING_QUIT(const bool error_in, const std::string &file,const std::string &calculation,const std::string &description)
+void CHECK_WARNING_QUIT(const bool error_in, const std::string &file, const std::string &description)
 {
 #ifdef __NORMAL
     if(error_in) std::cout << description << std::endl;
@@ -150,7 +156,7 @@ void CHECK_WARNING_QUIT(const bool error_in, const std::string &file,const std::
 		std::cout.clear();
 		if(!GlobalV::ofs_running.is_open())
 		{
-			std::string logfile = g_quit_out_dir + "running_" + calculation + ".log";
+			std::string logfile = g_quit_out_dir + "running_" + g_quit_calculation + ".log";
 			GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
 		}
 		if(!GlobalV::ofs_warning.is_open())

source/source_base/tool_quit.h

@@ -37,6 +37,16 @@ void WARNING(const std::string &file, const std::string &description);
  */
 void set_quit_out_dir(const std::string& dir);
 
+/**
+ * @brief Inject the calculation tag used by CHECK_WARNING_QUIT to compose the
+ *        fallback log filename ("running_<calculation>.log") when ofs_running
+ *        is not already open.
+ *
+ * Caller-injected (typically once after input parameters are read).
+ * If never set, the fallback filename uses an empty tag.
+ */
+void set_quit_calculation(const std::string& calculation);
+
 /**
  * @brief Close .log files and exit
  *
@@ -71,7 +81,7 @@ void set_quit_out_dir(const std::string& dir);
  * @param file The file where warning happens
  * @param description The warning information
  */
-void CHECK_WARNING_QUIT(const bool error, const std::string &file,const std::string &calculation,const std::string &description);
+void CHECK_WARNING_QUIT(const bool error, const std::string &file, const std::string &description);
 
 } // namespace ModuleBase
 

source/source_basis/module_ao/ORB_read.cpp

@@ -4,7 +4,6 @@
 #include "source_base/parallel_common.h"
 #include "source_base/timer.h"
 #include "source_base/tool_check.h"
-#include "source_io/module_parameter/parameter.h"
 
 #include <algorithm>
 #include <cassert>
@@ -58,6 +57,7 @@ void LCAO_Orbitals::init(
     const double& lcao_rmax_in,
     const bool& deepks_setorb,
     const int& out_mat_r,
+    const bool& out_element_info,
     const bool& force_flag,
     const int& my_rank
 )
@@ -86,7 +86,7 @@ void LCAO_Orbitals::init(
 #ifdef __MPI
     bcast_files(ntype, my_rank);
 #endif
-    Read_Orbitals(ofs_in, ntype, lmax, deepks_setorb, out_mat_r, force_flag, my_rank);
+    Read_Orbitals(ofs_in, ntype, lmax, deepks_setorb, out_mat_r, out_element_info, force_flag, my_rank);
     return;
 }
 
@@ -156,6 +156,7 @@ void LCAO_Orbitals::Read_Orbitals(std::ofstream& ofs_in,
                                   const int& lmax_in,
                                   const bool& deepks_setorb,
                                   const int& out_mat_r,
+                                  const bool& out_element_info,
                                   const bool& force_flag, // mohan add 2021-05-07
                                   const int& my_rank)     // mohan add 2021-04-26
 {
@@ -247,7 +248,7 @@ void LCAO_Orbitals::Read_Orbitals(std::ofstream& ofs_in,
     this->Phi = new Numerical_Orbital[ntype];
     for (int it = 0; it < ntype; it++)
     {
-        this->Read_PAO(ofs_in, it, force_flag, my_rank);
+        this->Read_PAO(ofs_in, it, out_element_info, force_flag, my_rank);
         // caoyu add 2021-05-24	to reconstruct atom_arrange::set_sr_NL
         this->rcutmax_Phi = std::max(this->rcutmax_Phi, this->Phi[it].getRcut());
     }
@@ -263,7 +264,7 @@ void LCAO_Orbitals::Read_Orbitals(std::ofstream& ofs_in,
 
         delete[] this->Alpha;
         this->Alpha = new Numerical_Orbital[1]; // not related to atom type -- remain to be discussed
-        this->Read_Descriptor(ofs_in, force_flag, my_rank);
+        this->Read_Descriptor(ofs_in, out_element_info, force_flag, my_rank);
     }
 
     ModuleBase::timer::end("LCAO_Orbitals", "Read_Orbitals");
@@ -279,6 +280,7 @@ void LCAO_Orbitals::Read_Orbitals(std::ofstream& ofs_in,
 //-------------------------------------------------------
 void LCAO_Orbitals::Read_PAO(std::ofstream& ofs_in,
                              const int& it,
+                             const bool& out_element_info,
                              const bool& force_flag, // mohan add 2021-05-07
                              const int& my_rank)     // mohan add 2021-04-26
 {
@@ -311,7 +313,7 @@ void LCAO_Orbitals::Read_PAO(std::ofstream& ofs_in,
     int lmaxt = 0;
     int nchimaxt = 0;
 
-    this->read_orb_file(ofs_in, in_ao, it, lmaxt, nchimaxt, this->Phi, force_flag, my_rank);
+    this->read_orb_file(ofs_in, in_ao, it, lmaxt, nchimaxt, this->Phi, out_element_info, force_flag, my_rank);
 
     // lmax and nchimax for all types
     this->lmax = std::max(this->lmax, lmaxt);
@@ -323,6 +325,7 @@ void LCAO_Orbitals::Read_PAO(std::ofstream& ofs_in,
 
 // caoyu add 2021-3-16
 void LCAO_Orbitals::Read_Descriptor(std::ofstream& ofs_in,
+                                    const bool& out_element_info,
                                     const bool& force_flag, // mohan add 2021-05-07
                                     const int& my_rank)     // read descriptor basis
 {
@@ -355,7 +358,7 @@ void LCAO_Orbitals::Read_Descriptor(std::ofstream& ofs_in,
     this->lmax_d = 0;
     this->nchimax_d = 0;
 
-    this->read_orb_file(ofs_in, in_de, 0, this->lmax_d, this->nchimax_d, this->Alpha, force_flag, my_rank);
+    this->read_orb_file(ofs_in, in_de, 0, this->lmax_d, this->nchimax_d, this->Alpha, out_element_info, force_flag, my_rank);
 
     in_de.close();
 
@@ -368,6 +371,7 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running
                                   int& lmax,
                                   int& nchimax,
                                   Numerical_Orbital* ao,
+                                  const bool& out_element_info,
                                   const bool& force_flag,
                                   const int& my_rank)
 {
@@ -588,7 +592,7 @@ void LCAO_Orbitals::read_orb_file(std::ofstream& ofs_in, // GlobalV::ofs_running
                                                  this->kmesh,
                                                  this->dk,
                                                  this->dr_uniform,
-                                                 PARAM.inp.out_element_info,
+                                                 out_element_info,
                                                  true,
                                                  force_flag); // delta k mesh in reciprocal space
 

source/source_basis/module_ao/ORB_read.h

@@ -34,6 +34,7 @@ class LCAO_Orbitals
         const double& lcao_rmax_in,
         const bool& deepks_setorb,
         const int& out_mat_r,
+        const bool& out_element_info,
         const bool& force_flag,
         const int& my_rank
     );
@@ -44,19 +45,22 @@ class LCAO_Orbitals
 		const int &lmax_in,
 		const bool &deepks_setorb, //  mohan add 2021-04-25
 		const int &out_mat_r, // mohan add 2021-04-26
+		const bool &out_element_info,
 		const bool &force_flag, // mohan add 2021-05-07
 		const int &my_rank); // mohan add 2021-04-26
 
 	void Read_PAO(
 		std::ofstream &ofs_in,
 		const int& it,
+		const bool &out_element_info,
 		const bool &force_flag, // mohan add 2021-05-07
 		const int& my_rank); // mohan add 2021-04-26
 
 
 
 	void Read_Descriptor(
 		std::ofstream &ofs_in,
+		const bool &out_element_info,
 		const bool &force_flag, // mohan add 2021-05-07
 		const int &my_rank);	//caoyu add 2020-3-16
 
@@ -119,11 +123,12 @@ class LCAO_Orbitals
 
 	void read_orb_file(
 		std::ofstream &ofs_in,
-		std::ifstream &ifs, 
-		const int &it, 
-		int &lmax, 
-		int &nchimax, 
+		std::ifstream &ifs,
+		const int &it,
+		int &lmax,
+		int &nchimax,
 		Numerical_Orbital* ao,
+		const bool &out_element_info,
 		const bool &force_flag, // mohan add 2021-05-07
 		const int &my_rank);	//caoyu add 2021-04-26
 

source/source_basis/module_ao/test/ORB_read_test.cpp

@@ -98,8 +98,8 @@ void LcaoOrbitalsTest::lcao_read() {
     lcao_.dR = dR_;
     lcao_.Rmax = Rmax_;
 
-    lcao_.Read_Orbitals(ofs_log_, ntype_, lmax_, deepks_setorb_, out_mat_r_, 
-            force_flag_, my_rank_);
+    lcao_.Read_Orbitals(ofs_log_, ntype_, lmax_, deepks_setorb_, out_mat_r_,
+            false /* out_element_info */, force_flag_, my_rank_);
 }
 
 

source/source_basis/module_ao/test/ORB_unittest.cpp

@@ -83,6 +83,7 @@ void test_orb::set_orbs()
                        lcao_rmax,
                        0,
                        0,
+                       false, // out_element_info
                        1,  // force
                        0); // myrank
 

source/source_basis/module_nao/numerical_radial.cpp

@@ -11,7 +11,6 @@
 #include "source_base/global_variable.h"
 #include "source_base/math_integral.h"
 #include "source_base/spherical_bessel_transformer.h"
-#include "source_io/module_parameter/parameter.h"
 
 using ModuleBase::PI;
 
@@ -154,7 +153,11 @@ void NumericalRadial::build(const int l,
     set_icut(for_r_space, !for_r_space);
 }
 
-void NumericalRadial::to_numerical_orbital_lm(Numerical_Orbital_Lm& orbital_lm, const int nk_legacy, const double lcao_dk) const
+void NumericalRadial::to_numerical_orbital_lm(Numerical_Orbital_Lm& orbital_lm,
+                                              const int nk_legacy,
+                                              const double lcao_dk,
+                                              const bool out_element_info,
+                                              const bool cal_force) const
 {
 #ifdef __DEBUG
     assert(rgrid_);
@@ -171,7 +174,7 @@ void NumericalRadial::to_numerical_orbital_lm(Numerical_Orbital_Lm& orbital_lm,
 
     orbital_lm.set_orbital_info(symbol_, itype_, l_, izeta_, std::min(nr_, ircut_+1), rab, rgrid_,
             Numerical_Orbital_Lm::Psi_Type::Psi, rvalue_, nk_legacy, lcao_dk,
-            0.001 /* dr_uniform */, PARAM.inp.out_element_info, true, PARAM.inp.cal_force);
+            0.001 /* dr_uniform */, out_element_info, true, cal_force);
     delete[] rab;
 }
 

source/source_basis/module_nao/numerical_radial.h

@@ -109,9 +109,11 @@ class NumericalRadial
      * use the k grid of NumericalRadial (which is FFT-compliant with r grid) to initialize
      * the k grid of Numerical_Orbital_Lm.
      */
-    void to_numerical_orbital_lm(Numerical_Orbital_Lm& orbital_lm, 
+    void to_numerical_orbital_lm(Numerical_Orbital_Lm& orbital_lm,
                                  const int nk_legacy = 4005, // equivalent to lcao_ecut = 1600
-                                 const double lcao_dk = 0.01) const;
+                                 const double lcao_dk = 0.01,
+                                 const bool out_element_info = false,
+                                 const bool cal_force = false) const;
 
     /** 
      * @brief Sets a SphericalBesselTransformer.

source/source_basis/module_nao/radial_set.cpp

@@ -85,13 +85,17 @@ RadialSet& RadialSet::operator=(const RadialSet& rhs)
     return *this;
 }
 
-void RadialSet::to_numerical_orbital(Numerical_Orbital& no, const int nk_legacy, const double lcao_dk) const
+void RadialSet::to_numerical_orbital(Numerical_Orbital& no,
+                                     const int nk_legacy,
+                                     const double lcao_dk,
+                                     const bool out_element_info,
+                                     const bool cal_force) const
 {
     no.chi().clear();
     no.chi().resize(nchi_);
     for (int i = 0; i < nchi_; i++)
     {
-        chi_[i].to_numerical_orbital_lm(no.chi()[i], nk_legacy, lcao_dk);
+        chi_[i].to_numerical_orbital_lm(no.chi()[i], nk_legacy, lcao_dk, out_element_info, cal_force);
     }
 
     no.set_orbital_info(itype_, symbol_, lmax_, nzeta_, nchi_);

source/source_basis/module_nao/radial_set.h

@@ -143,7 +143,9 @@ class RadialSet
      */
     virtual void to_numerical_orbital(Numerical_Orbital&,
                                       const int nk_legacy = 4005, // equivalent to lcao_ecut = 1600
-                                      const double lcao_dk = 0.01
+                                      const double lcao_dk = 0.01,
+                                      const bool out_element_info = false,
+                                      const bool cal_force = false
                                       ) const;
 
     /**

source/source_basis/module_nao/two_center_bundle.cpp

@@ -208,7 +208,9 @@ void TwoCenterBundle::to_LCAO_Orbitals(LCAO_Orbitals& ORB,
                                        const double lcao_ecut,
                                        const double lcao_dk,
                                        const double lcao_dr,
-                                       const double lcao_rmax) const
+                                       const double lcao_rmax,
+                                       const bool out_element_info,
+                                       const bool cal_force) const
 {
     ORB.ntype = orb_->ntype();
     ORB.lmax = orb_->lmax();
@@ -240,7 +242,7 @@ void TwoCenterBundle::to_LCAO_Orbitals(LCAO_Orbitals& ORB,
     ORB.Phi = new Numerical_Orbital[orb_->ntype()];
     for (int itype = 0; itype < orb_->ntype(); ++itype)
     {
-        (*orb_)(itype).to_numerical_orbital(ORB.Phi[itype], ORB.kmesh, ORB.dk);
+        (*orb_)(itype).to_numerical_orbital(ORB.Phi[itype], ORB.kmesh, ORB.dk, out_element_info, cal_force);
     }
 
     if (PARAM.globalv.deepks_setorb)
@@ -252,7 +254,7 @@ void TwoCenterBundle::to_LCAO_Orbitals(LCAO_Orbitals& ORB,
         ORB.Alpha = new Numerical_Orbital[alpha_->ntype()];
         for (int itype = 0; itype < alpha_->ntype(); ++itype)
         {
-            (*alpha_)(itype).to_numerical_orbital(ORB.Alpha[itype], ORB.kmesh, ORB.dk);
+            (*alpha_)(itype).to_numerical_orbital(ORB.Alpha[itype], ORB.kmesh, ORB.dk, out_element_info, cal_force);
         }
     }
 }

source/source_basis/module_nao/two_center_bundle.h

@@ -37,7 +37,9 @@ class TwoCenterBundle
                           const double lcao_ecut,
                           const double lcao_dk,
                           const double lcao_dr,
-                          const double lcao_rmax) const;
+                          const double lcao_rmax,
+                          const bool out_element_info,
+                          const bool cal_force) const;
 
     std::unique_ptr<TwoCenterIntegrator> kinetic_orb;
     std::unique_ptr<TwoCenterIntegrator> overlap_orb;

source/source_basis/module_pw/pw_basis_k.cpp

@@ -1,10 +1,9 @@
 #include "pw_basis_k.h"
 
 #include "source_base/constants.h"
-#include "source_base/global_variable.h"
 #include "source_base/memory_recorder.h"
+#include "source_base/module_device/memory_op.h"
 #include "source_base/timer.h"
-#include "source_io/module_parameter/parameter.h"
 
 #include <utility>
 namespace ModulePW
@@ -157,7 +156,6 @@ void PW_Basis_K::setupIndGk()
         }
         ModuleBase::CHECK_WARNING_QUIT((ng == 0),
                                        "pw_basis_k.cpp",
-                                       PARAM.inp.calculation,
                                        no_pw_message);
         if (this->npwk_max < ng)
         {
@@ -216,7 +214,7 @@ void PW_Basis_K::setuptransform()
     std::string fft_device = this->device;
 #if defined(__DSP)
     fft_device = "dsp";
-    this->fft_bundle.set_dsp_cluster_id(GlobalV::MY_RANK % PARAM.inp.dsp_count);
+    this->fft_bundle.set_dsp_cluster_id(base_device::memory::get_dsp_cluster_id());
 #endif
     this->fft_bundle.setfft(fft_device, this->precision);
     if (this->xprime)