Refactor: Remove the functions about pseudopotential from Unitcell. (#…

…5673)

* Refactor: Remove read_pseudo and read_cell_pseudopots from Unitcell.

* Test: Update Unit test.

* Refactor: Remove print_unitcell_pseudo from UnitCell.
Delete module_cell/read_cell_pseudopots.cpp

* Test: Update Makefile

source/Makefile.Objects

@@ -182,7 +182,6 @@ OBJS_CELL=atom_pseudo.o\
     read_pp_vwr.o\
     unitcell.o\
     read_atoms.o\
-    read_cell_pseudopots.o\
     setup_nonlocal.o\
     klist.o\
     cell_index.o\
@@ -229,6 +228,7 @@ OBJS_ELECSTAT=elecstate.o\
     H_TDDFT_pw.o\
     pot_xc.o\
     cal_ux.o\
+    read_pseudo.o\
 
 OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
       elecstate_lcao_cal_tau.o\

source/module_cell/CMakeLists.txt

@@ -18,7 +18,6 @@ add_library(
     read_pp_vwr.cpp
     unitcell.cpp
     read_atoms.cpp
-    read_cell_pseudopots.cpp
     setup_nonlocal.cpp
     klist.cpp
     parallel_kpoints.cpp

source/module_cell/test/CMakeLists.txt

@@ -15,7 +15,6 @@ install(FILES unitcell_test_parallel.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 list(APPEND cell_simple_srcs
     ../unitcell.cpp
     ../read_atoms.cpp
-    ../read_cell_pseudopots.cpp
     ../atom_spec.cpp
     ../atom_pseudo.cpp
     ../pseudo.cpp
@@ -26,6 +25,7 @@ list(APPEND cell_simple_srcs
     ../read_pp_vwr.cpp
     ../read_pp_blps.cpp
     ../check_atomic_stru.cpp
+    ../../module_elecstate/read_pseudo.cpp
 )
 
 add_library(cell_info OBJECT ${cell_simple_srcs})

source/module_cell/test/support/mock_unitcell.cpp

@@ -68,8 +68,6 @@ int UnitCell::read_atom_species(std::ifstream& ifa,
                                 std::ofstream& ofs_running) {
     return 0;
 }
-void UnitCell::read_cell_pseudopots(const std::string& pp_dir,
-                                    std::ofstream& log) {}
 bool UnitCell::read_atom_positions(std::ifstream& ifpos,
                                    std::ofstream& ofs_running,
                                    std::ofstream& ofs_warning) {
@@ -94,7 +92,6 @@ void UnitCell::read_orb_file(int it,
                              std::string& orb_file,
                              std::ofstream& ofs_running,
                              Atom* atom) {}
-void UnitCell::read_pseudo(std::ofstream& ofs) {}
 int UnitCell::find_type(const std::string& label) { return 0; }
 void UnitCell::print_tau() const {}
 void UnitCell::print_stru_file(const std::string& fn,
@@ -111,7 +108,6 @@ void UnitCell::remake_cell() {}
 void UnitCell::cal_nwfc(std::ofstream& log) {}
 void UnitCell::cal_meshx() {}
 void UnitCell::cal_natomwfc(std::ofstream& log) {}
-void UnitCell::print_unitcell_pseudo(const std::string& fn) {}
 bool UnitCell::check_tau() const { return true; }
 bool UnitCell::if_atoms_can_move() const { return true; }
 bool UnitCell::if_cell_can_change() const { return true; }

source/module_cell/test/unitcell_test.cpp

@@ -5,6 +5,7 @@
 #undef private
 #include "module_cell/unitcell.h"
 #include "module_elecstate/cal_ux.h"
+#include "module_elecstate/read_pseudo.h"
 
 #include "memory"
 #include "module_base/global_variable.h"
@@ -822,7 +823,7 @@ TEST_F(UcellTest, PrintUnitcellPseudo)
     ucell = utp.SetUcellInfo();
     PARAM.input.test_pseudo_cell = 1;
     std::string fn = "printcell.log";
-    ucell->print_unitcell_pseudo(fn);
+    elecstate::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/module_cell/test/unitcell_test_para.cpp

@@ -7,6 +7,7 @@
 #include "module_base/global_variable.h"
 #include "module_base/mathzone.h"
 #include "module_cell/unitcell.h"
+#include "module_elecstate/read_pseudo.h"
 #include <valarray>
 #include <vector>
 #ifdef __MPI
@@ -93,7 +94,7 @@ class UcellTest : public ::testing::Test
 #ifdef __MPI
 TEST_F(UcellTest, BcastUnitcell2)
 {
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     ucell->bcast_unitcell2();
     if (GlobalV::MY_RANK != 0)
     {
@@ -153,7 +154,7 @@ TEST_F(UcellTest, ReadPseudo)
 {
     PARAM.input.pseudo_dir = pp_dir;
     PARAM.input.out_element_info = true;
-    ucell->read_pseudo(ofs);
+    elecstate::read_pseudo(ofs, *ucell);
     // check_structure will print some warning info
     // output nonlocal file
     if (GlobalV::MY_RANK == 0)

source/module_cell/test/unitcell_test_readpp.cpp

@@ -8,6 +8,7 @@
 #include "module_base/mathzone.h"
 #include "module_cell/check_atomic_stru.h"
 #include "module_cell/unitcell.h"
+#include "module_elecstate/read_pseudo.h"
 #include <valarray>
 #include <vector>
 #ifdef __MPI
@@ -136,7 +137,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning1) {
     PARAM.input.lspinorb = true;
     ucell->pseudo_fn[1] = "H_sr.upf";
     testing::internal::CaptureStdout();
-    EXPECT_EXIT(ucell->read_cell_pseudopots(pp_dir, ofs),
+    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell),
                 ::testing::ExitedWithCode(1),
                 "");
     output = testing::internal::GetCapturedStdout();
@@ -147,7 +148,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning1) {
 TEST_F(UcellDeathTest, ReadCellPPWarning2) {
     pp_dir = "./arbitrary/";
     testing::internal::CaptureStdout();
-    EXPECT_EXIT(ucell->read_cell_pseudopots(pp_dir, ofs),
+    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell),
                 ::testing::ExitedWithCode(1),
                 "");
     output = testing::internal::GetCapturedStdout();
@@ -158,7 +159,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning2) {
 TEST_F(UcellDeathTest, ReadCellPPWarning3) {
     ucell->pseudo_type[0] = "upf";
     testing::internal::CaptureStdout();
-    EXPECT_EXIT(ucell->read_cell_pseudopots(pp_dir, ofs),
+    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell),
                 ::testing::ExitedWithCode(1),
                 "");
     output = testing::internal::GetCapturedStdout();
@@ -169,7 +170,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning3) {
 TEST_F(UcellDeathTest, ReadCellPPWarning4) {
     PARAM.input.dft_functional = "LDA";
     testing::internal::CaptureStdout();
-    EXPECT_NO_THROW(ucell->read_cell_pseudopots(pp_dir, ofs));
+    EXPECT_NO_THROW(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell));
     output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(output, testing::HasSubstr("dft_functional readin is: LDA"));
     EXPECT_THAT(output,
@@ -181,7 +182,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning4) {
 TEST_F(UcellDeathTest, ReadCellPPWarning5) {
     ucell->pseudo_type[0] = "upf0000";
     testing::internal::CaptureStdout();
-    EXPECT_EXIT(ucell->read_cell_pseudopots(pp_dir, ofs),
+    EXPECT_EXIT(elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell),
                 ::testing::ExitedWithCode(1),
                 "");
     output = testing::internal::GetCapturedStdout();
@@ -190,7 +191,7 @@ TEST_F(UcellDeathTest, ReadCellPPWarning5) {
 
 TEST_F(UcellTest, ReadCellPP) {
     ucell->atoms[1].flag_empty_element = true;
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     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);
@@ -213,15 +214,15 @@ TEST_F(UcellTest, ReadCellPP) {
 }
 
 TEST_F(UcellTest, CalMeshx) {
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     ucell->cal_meshx();
     EXPECT_EQ(ucell->atoms[0].ncpp.msh, 1247);
     EXPECT_EQ(ucell->atoms[1].ncpp.msh, 1165);
     EXPECT_EQ(ucell->meshx, 1247);
 }
 
 TEST_F(UcellTest, CalNatomwfc1) {
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
     ucell->cal_natomwfc(ofs);
@@ -235,7 +236,7 @@ TEST_F(UcellTest, CalNatomwfc1) {
 TEST_F(UcellTest, CalNatomwfc2) {
     PARAM.input.lspinorb = false;
     PARAM.input.nspin = 4;
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
     ucell->cal_natomwfc(ofs);
@@ -249,7 +250,7 @@ TEST_F(UcellTest, CalNatomwfc2) {
 TEST_F(UcellTest, CalNatomwfc3) {
     PARAM.input.lspinorb = true;
     PARAM.input.nspin = 4;
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_TRUE(ucell->atoms[0].ncpp.has_so);
     EXPECT_TRUE(ucell->atoms[1].ncpp.has_so);
     ucell->cal_natomwfc(ofs);
@@ -262,7 +263,7 @@ TEST_F(UcellTest, CalNatomwfc3) {
 }
 
 TEST_F(UcellTest, CalNwfc1) {
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
     PARAM.sys.nlocal = 3 * 9;
@@ -328,15 +329,15 @@ TEST_F(UcellTest, CalNwfc1) {
 TEST_F(UcellTest, CalNwfc2) {
     PARAM.input.nspin = 4;
     PARAM.input.basis_type = "lcao";
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
     PARAM.sys.nlocal = 3 * 9 * 2;
     EXPECT_NO_THROW(ucell->cal_nwfc(ofs));
 }
 
 TEST_F(UcellDeathTest, CheckStructure) {
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_FALSE(ucell->atoms[0].ncpp.has_so);
     EXPECT_FALSE(ucell->atoms[1].ncpp.has_so);
     // trial 1
@@ -379,7 +380,7 @@ TEST_F(UcellDeathTest, ReadPseudoWarning1) {
     PARAM.input.out_element_info = true;
     ucell->pseudo_fn[1] = "H_sr_lda.upf";
     testing::internal::CaptureStdout();
-    EXPECT_EXIT(ucell->read_pseudo(ofs), ::testing::ExitedWithCode(1), "");
+    EXPECT_EXIT(elecstate::read_pseudo(ofs, *ucell), ::testing::ExitedWithCode(1), "");
     output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(output,
                 testing::HasSubstr("All DFT functional must consistent."));
@@ -390,7 +391,7 @@ TEST_F(UcellDeathTest, ReadPseudoWarning2) {
     PARAM.input.out_element_info = true;
     ucell->pseudo_fn[0] = "Al_ONCV_PBE-1.0.upf";
     testing::internal::CaptureStdout();
-    EXPECT_NO_THROW(ucell->read_pseudo(ofs));
+    EXPECT_NO_THROW(elecstate::read_pseudo(ofs, *ucell));
     output = testing::internal::GetCapturedStdout();
     EXPECT_THAT(
         output,
@@ -399,7 +400,7 @@ TEST_F(UcellDeathTest, ReadPseudoWarning2) {
 }
 
 TEST_F(UcellTest, CalNelec) {
-    ucell->read_cell_pseudopots(pp_dir, ofs);
+    elecstate::read_cell_pseudopots(pp_dir, ofs, *ucell);
     EXPECT_EQ(4, ucell->atoms[0].ncpp.zv);
     EXPECT_EQ(1, ucell->atoms[1].ncpp.zv);
     EXPECT_EQ(1, ucell->atoms[0].na);