move read_pseudo.cpp and .h from source_estate to source_cell (deepmodeling#7670)

* move read_pseudo.cpp and .h from source_estate to source_cell

* update makefiles

* update

* fix

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
Co-authored-by: Xiaoyang Zhang <tsfxwbbzxy@163.com>

Author: 3 people

source/Makefile.Objects

@@ -206,6 +206,8 @@ OBJS_CELL=atom_pseudo.o\
     sep.o\
     sep_cell.o\
     cal_nelec_nband.o\
+    read_pseudo.o\
+    cal_wfc.o\
 
 OBJS_DEEPKS=LCAO_deepks.o\
         deepks_basic.o\
@@ -248,8 +250,6 @@ OBJS_ELECSTAT=elecstate.o\
     pot_xc.o\
     cal_ux.o\
     read_orb.o\
-    read_pseudo.o\
-    cal_wfc.o\
     setup_estate_pw.o\
     update_pot.o\
 

source/source_cell/CMakeLists.txt

@@ -34,6 +34,8 @@ add_library(
     qlist.cpp
     qlist.h
     cal_nelec_nband.cpp
+    read_pseudo.cpp
+    cal_wfc.cpp
 )
 
 if(ENABLE_COVERAGE)

source/source_estate/cal_wfc.cpp source/source_cell/cal_wfc.cppsource/source_estate/cal_wfc.cpp renamed to source/source_cell/cal_wfc.cpp

@@ -1,6 +1,6 @@
 #include "read_pseudo.h"
 
-namespace elecstate
+namespace unitcell
 {
     void cal_nwfc(std::ofstream& log,UnitCell& ucell,Atom* atoms, const int nspin, const int nlocal, const int npol,
                const std::string& basis_type, const std::string& esolver_type, const std::string& init_wfc, const int nbands) 

source/source_estate/read_pseudo.cpp source/source_cell/read_pseudo.cppsource/source_estate/read_pseudo.cpp renamed to source/source_cell/read_pseudo.cpp

@@ -1,14 +1,14 @@
 #include "read_pseudo.h"
 #include "source_base/global_file.h"
-#include "source_cell/cal_atoms_info.h"
-#include "source_cell/read_pp.h"
-#include "source_cell/bcast_cell.h"
+#include "cal_atoms_info.h"
+#include "read_pp.h"
+#include "bcast_cell.h"
 #include "source_base/element_elec_config.h"
 #include "source_base/parallel_common.h"
 
-#include <cstring> // Peize Lin fix bug about strcmp 2016-08-02
+#include <cstring>
 
-namespace elecstate {
+namespace unitcell {
 AtomsInfoResult read_pseudo(std::ofstream& ofs, UnitCell& ucell,
                    const std::string& pseudo_dir,
                    const std::string& global_out_dir,
@@ -132,7 +132,7 @@ AtomsInfoResult read_pseudo(std::ofstream& ofs, UnitCell& ucell,
     }
 
 #ifdef __MPI
-    unitcell::bcast_atoms_pseudo(ucell.atoms,ucell.ntype);
+    bcast_atoms_pseudo(ucell.atoms,ucell.ntype);
 #endif
 
     for (int it = 0; it < ucell.ntype; it++) {
@@ -265,7 +265,7 @@ void read_cell_pseudopots(const std::string& pp_dir, std::ofstream& log, UnitCel
                           const double pseudo_rcut,
                           const double soc_lambda)
 {
-    ModuleBase::TITLE("Elecstate", "read_cell_pseudopots");
+    ModuleBase::TITLE("UnitCell", "read_cell_pseudopots");
     // setup reading log for pseudopot_upf
     const std::string global_out_dir_ = global_out_dir;
     const std::string dft_functional_ = dft_functional;
@@ -386,7 +386,7 @@ void read_cell_pseudopots(const std::string& pp_dir, std::ofstream& log, UnitCel
 
 void print_unitcell_pseudo(const std::string& fn, UnitCell& ucell)
 {
-    ModuleBase::TITLE("elecstate", "print_unitcell_pseudo");
+    ModuleBase::TITLE("unitcell", "print_unitcell_pseudo");
     std::ofstream ofs(fn.c_str());
 
     ucell.print_cell(ofs);

source/source_estate/read_pseudo.h source/source_cell/read_pseudo.hsource/source_estate/read_pseudo.h renamed to source/source_cell/read_pseudo.h

@@ -1,10 +1,10 @@
 #ifndef READ_PSEUDO_H
 #define READ_PSEUDO_H
 
-#include "source_cell/unitcell.h"
-#include "source_cell/cal_atoms_info.h"
+#include "unitcell.h"
+#include "cal_atoms_info.h"
 
-namespace elecstate {
+namespace unitcell {
 
     AtomsInfoResult read_pseudo(std::ofstream& ofs, UnitCell& ucell,
                    const std::string& pseudo_dir,

source/source_cell/test/CMakeLists.txt

@@ -40,8 +40,8 @@ list(APPEND cell_simple_srcs
     ../read_pp_vwr.cpp
     ../read_pp_blps.cpp
     ../check_atomic_stru.cpp
-    ../../source_estate/read_pseudo.cpp
-    ../../source_estate/cal_wfc.cpp
+    ../read_pseudo.cpp
+    ../cal_wfc.cpp
     ../cal_nelec_nband.cpp
     ../read_orb.cpp
     ../sep.cpp

source/source_cell/test/unitcell_test.cpp

@@ -3,7 +3,7 @@
 
 #include "source_estate/cal_ux.h"
 #include "source_cell/read_orb.h"
-#include "source_estate/read_pseudo.h"
+#include "source_cell/read_pseudo.h"
 #include "source_cell/read_stru.h"
 #include "source_cell/print_cell.h"
 #include "memory"
@@ -787,7 +787,7 @@ TEST_F(UcellTest, PrintUnitcellPseudo)
     UcellTestPrepare utp = UcellTestLib["C1H2-Index"];
     ucell = utp.SetUcellInfo();
     std::string fn = "printcell.log";
-    elecstate::print_unitcell_pseudo(fn, *ucell);
+    unitcell::print_unitcell_pseudo(fn, *ucell);
     std::ifstream ifs;
     ifs.open("printcell.log");
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());

source/source_cell/test/unitcell_test_para.cpp

@@ -7,7 +7,7 @@
 #include "source_base/global_variable.h"
 #include "source_base/mathzone.h"
 #include "source_cell/unitcell.h"
-#include "source_estate/read_pseudo.h"
+#include "source_cell/read_pseudo.h"
 #include <valarray>
 #include <vector>
 #ifdef __MPI
@@ -226,7 +226,7 @@ TEST_F(UcellTest, ReadPseudo)
     const int bndpar = 1;
     const double nelec = 0.0;
     const double nupdown = 0.0;
-    auto atoms_info = elecstate::read_pseudo(ofs, *ucell, pseudo_dir, global_out_dir, out_element_info, dft_functional, lspinorb, pseudo_rcut, soc_lambda, nspin, npol, basis_type, esolver_type, init_wfc, nbands, two_fermi, nelec_delta, smearing_method, ks_solver, bndpar, nelec, nupdown);
+    auto atoms_info = unitcell::read_pseudo(ofs, *ucell, pseudo_dir, global_out_dir, out_element_info, dft_functional, lspinorb, pseudo_rcut, soc_lambda, nspin, npol, basis_type, esolver_type, init_wfc, nbands, two_fermi, nelec_delta, smearing_method, ks_solver, bndpar, nelec, nupdown);
     // check_structure will print some warning info
     // output nonlocal file
     if (GlobalV::MY_RANK == 0)

source/source_cell/test/unitcell_test_readpp.cpp

@@ -6,7 +6,7 @@
 #include "source_cell/check_atomic_stru.h"
 #include "source_cell/unitcell.h"
 #include "source_cell/cal_nelec_nband.h"
-#include "source_estate/read_pseudo.h"
+#include "source_cell/read_pseudo.h"
 #include <valarray>
 #include <vector>
 #include "string.h"
@@ -111,7 +111,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning1) {
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
     pp_dir = "./support/";
-    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, 
+    EXPECT_EXIT(unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, 
         global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda),
         ::testing::ExitedWithCode(1),"");
     output = testing::internal::GetCapturedStdout();
@@ -127,7 +127,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning2) {
     testing::internal::CaptureStdout();
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, 
+    EXPECT_EXIT(unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, 
         global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda),
         ::testing::ExitedWithCode(1), "");
     output = testing::internal::GetCapturedStdout();
@@ -145,7 +145,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning3) {
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
     pp_dir = "./support/";
-    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, 
+    EXPECT_EXIT(unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, 
         global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda),
         ::testing::ExitedWithCode(1),"");
     output = testing::internal::GetCapturedStdout();
@@ -160,7 +160,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning4) {
     const std::string dft_functional = "LDA";
     testing::internal::CaptureStdout();
     const std::string global_out_dir = "./";
-    EXPECT_NO_THROW(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda));
+    EXPECT_NO_THROW(unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda));
     output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, testing::HasSubstr("DFT FUNC. (PSEUDO)   : PBE"));
     EXPECT_THAT(output, testing::HasSubstr("DFT FUNC. (SET TO)   : LDA"));
@@ -174,7 +174,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning5) {
     testing::internal::CaptureStdout();
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda),
+    EXPECT_EXIT(unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda),
                 ::testing::ExitedWithCode(1),
                 "");
     output = testing::internal::GetCapturedStdout();
@@ -188,7 +188,7 @@ TEST_F(UcellTest, ReadCellPP) {
     ucell->atoms[1].flag_empty_element = true;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_EQ(ucell->atoms[0].ncpp.pp_type, "NC");
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so); // becomes false in average_p
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
@@ -216,8 +216,8 @@ TEST_F(UcellTest, CalMeshx) {
     const double soc_lambda = 0.0;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
-    elecstate::cal_meshx(ucell->meshx,ucell->atoms,ucell->ntype);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::cal_meshx(ucell->meshx,ucell->atoms,ucell->ntype);
     EXPECT_EQ(ucell->atoms[0].ncpp.msh, 1247);
     EXPECT_EQ(ucell->atoms[1].ncpp.msh, 1165);
     EXPECT_EQ(ucell->meshx, 1247);
@@ -230,10 +230,10 @@ TEST_F(UcellTest, CalNatomwfc1) {
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
     const int nspin = 1;
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
-    elecstate::cal_natomwfc(ofs,ucell->natomwfc,ucell->ntype,ucell->atoms,nspin);
+    unitcell::cal_natomwfc(ofs,ucell->natomwfc,ucell->ntype,ucell->atoms,nspin);
     EXPECT_EQ(ucell->atoms[0].ncpp.nchi, 2);
     EXPECT_EQ(ucell->atoms[1].ncpp.nchi, 1);
     EXPECT_EQ(ucell->atoms[0].na, 1);
@@ -248,10 +248,10 @@ TEST_F(UcellTest, CalNatomwfc2) {
     const int nspin = 4;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
-    elecstate::cal_natomwfc(ofs,ucell->natomwfc,ucell->ntype,ucell->atoms,nspin);
+    unitcell::cal_natomwfc(ofs,ucell->natomwfc,ucell->ntype,ucell->atoms,nspin);
     EXPECT_EQ(ucell->atoms[0].ncpp.nchi, 2);
     EXPECT_EQ(ucell->atoms[1].ncpp.nchi, 1);
     EXPECT_EQ(ucell->atoms[0].na, 1);
@@ -266,10 +266,10 @@ TEST_F(UcellTest, CalNatomwfc3) {
     const int nspin = 4;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_TRUE(ucell->atoms[0].ncpp.has_so);
     EXPECT_TRUE(ucell->atoms[1].ncpp.has_so);
-    elecstate::cal_natomwfc(ofs,ucell->natomwfc,ucell->ntype,ucell->atoms,nspin);
+    unitcell::cal_natomwfc(ofs,ucell->natomwfc,ucell->ntype,ucell->atoms,nspin);
     EXPECT_EQ(ucell->atoms[0].ncpp.nchi, 3);
     EXPECT_EQ(ucell->atoms[1].ncpp.nchi, 1);
     EXPECT_EQ(ucell->atoms[0].na, 1);
@@ -291,10 +291,10 @@ TEST_F(UcellTest, CalNwfc1) {
     const std::string esolver_type = "ksdft";
     const std::string init_wfc = "";
     const int nbands = 6;
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
-    elecstate::cal_nwfc(ofs,*ucell,ucell->atoms, nspin, nlocal, npol, basis_type, esolver_type, init_wfc, nbands);
+    unitcell::cal_nwfc(ofs,*ucell,ucell->atoms, nspin, nlocal, npol, basis_type, esolver_type, init_wfc, nbands);
     EXPECT_EQ(ucell->atoms[0].iw2l[8], 2);
     EXPECT_EQ(ucell->atoms[0].iw2n[8], 0);
     EXPECT_EQ(ucell->atoms[0].iw2m[8], 4);
@@ -366,10 +366,10 @@ TEST_F(UcellTest, CalNwfc2) {
     const int nbands = 6;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
-    EXPECT_NO_THROW(elecstate::cal_nwfc(ofs,*ucell,ucell->atoms, nspin, nlocal, npol, basis_type, esolver_type, init_wfc, nbands));
+    EXPECT_NO_THROW(unitcell::cal_nwfc(ofs,*ucell,ucell->atoms, nspin, nlocal, npol, basis_type, esolver_type, init_wfc, nbands));
 }
 
 TEST_F(UcellDeathTest, CheckStructure) {
@@ -378,7 +378,7 @@ TEST_F(UcellDeathTest, CheckStructure) {
     const double soc_lambda = 0.0;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
     // trial 1
@@ -446,7 +446,7 @@ TEST_F(UcellDeathTest, ReadPseudoWarning1) {
     testing::internal::CaptureStdout();
     const double nelec = 0.0;
     const double nupdown = 0.0;
-    EXPECT_EXIT(elecstate::read_pseudo(ofs, *ucell, pseudo_dir, global_out_dir, out_element_info, dft_functional, lspinorb, pseudo_rcut, soc_lambda, nspin, npol, basis_type, esolver_type, init_wfc, nbands, two_fermi, nelec_delta, smearing_method, ks_solver, bndpar, nelec, nupdown), ::testing::ExitedWithCode(1), "");
+    EXPECT_EXIT(unitcell::read_pseudo(ofs, *ucell, pseudo_dir, global_out_dir, out_element_info, dft_functional, lspinorb, pseudo_rcut, soc_lambda, nspin, npol, basis_type, esolver_type, init_wfc, nbands, two_fermi, nelec_delta, smearing_method, ks_solver, bndpar, nelec, nupdown), ::testing::ExitedWithCode(1), "");
     output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(output,
                 testing::HasSubstr("All DFT functional must consistent."));
@@ -478,7 +478,7 @@ TEST_F(UcellDeathTest, ReadPseudoWarning2) {
     ucell->pseudo_fn[0] = "Al_ONCV_PBE-1.0.upf";
     testing::internal::CaptureStdout();
     const double nelec = 0.0;
-    EXPECT_NO_THROW(elecstate::read_pseudo(ofs, *ucell, pseudo_dir, global_out_dir, out_element_info, dft_functional, lspinorb, pseudo_rcut, soc_lambda, nspin, npol, basis_type, esolver_type, init_wfc, nbands, two_fermi, nelec_delta, smearing_method, ks_solver, bndpar, nelec));
+    EXPECT_NO_THROW(unitcell::read_pseudo(ofs, *ucell, pseudo_dir, global_out_dir, out_element_info, dft_functional, lspinorb, pseudo_rcut, soc_lambda, nspin, npol, basis_type, esolver_type, init_wfc, nbands, two_fermi, nelec_delta, smearing_method, ks_solver, bndpar, nelec));
     output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(
         output,
@@ -493,7 +493,7 @@ TEST_F(UcellTest, CalNelec) {
     const double soc_lambda = 0.0;
     const std::string global_out_dir = "./";
     const std::string dft_functional = "default";
-    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
+    unitcell::read_cell_pseudopots(pp_dir, ofs, *ucell, global_out_dir, dft_functional, lspinorb, pseudo_rcut, soc_lambda);
     EXPECT_EQ(4, ucell->atoms[0].ncpp.zv);
     EXPECT_EQ(1, ucell->atoms[1].ncpp.zv);
     EXPECT_EQ(1, ucell->atoms[0].na);

source/source_cell/test_pw/CMakeLists.txt

@@ -16,9 +16,9 @@ AddTest(
 	../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
   ../read_stru.cpp   ../read_atom_species.cpp
 	../read_pp_vwr.cpp ../read_pp_blps.cpp
-  ../../source_estate/read_pseudo.cpp ../cal_nelec_nband.cpp
+  ../read_pseudo.cpp ../cal_nelec_nband.cpp
   ../../source_cell/read_orb.cpp    ../print_cell.cpp
-  ../../source_estate/cal_wfc.cpp  ../sep.cpp   ../sep_cell.cpp
+  ../cal_wfc.cpp  ../sep.cpp   ../sep_cell.cpp
 )
 
 find_program(BASH bash)