Merge branch 'develop' into gpu_mem_recorder

Author: Critsium-xy

.github/workflows/coverage.yml

@@ -25,7 +25,7 @@ jobs:
         env:
           OMP_NUM_THREADS: 1
         run: |
-          cmake --build build --target test ARGS="-V --timeout 21600"
+          cmake --build build --target test ARGS="-V --timeout 21600" || exit 0
       - name: Upload Coverage to Codecov
         uses: codecov/codecov-action@v4
         if: ${{ ! cancelled() }}

docs/advanced/input_files/input-main.md

@@ -1176,7 +1176,7 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 
 - **Type**: Integer
 - **Description**: Print out energy for each band for every printe step
-- **Default**: 100
+- **Default**: `scf_nmax`
 
 ### scf_nmax
 

source/Makefile.Objects

@@ -245,10 +245,8 @@ OBJS_ESOLVER=esolver.o\
     esolver_of.o\
     esolver_of_tool.o\
     esolver_of_interface.o\
-    pw_fun.o\
     pw_init_after_vc.o\
     pw_init_globalc.o\
-    pw_nscf.o\
     pw_others.o\
 
 OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
@@ -259,7 +257,6 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       set_matrix_grid.o\
       lcao_before_scf.o\
       lcao_gets.o\
-      lcao_nscf.o\
       lcao_others.o\
       lcao_init_after_vc.o\
       lcao_fun.o\

source/driver_run.cpp

@@ -62,15 +62,14 @@ void Driver::driver_run() {
     {
         Run_MD::md_line(GlobalC::ucell, p_esolver, PARAM);
     }
-    else if (cal_type == "scf" || cal_type == "relax" || cal_type == "cell-relax")
+    else if (cal_type == "scf" || cal_type == "relax" || cal_type == "cell-relax" || cal_type == "nscf")
     {
         Relax_Driver rl_driver;
         rl_driver.relax_driver(p_esolver);
     }
     else
     {
         //! supported "other" functions:
-        //! nscf(PW,LCAO),
         //! get_pchg(LCAO),
         //! test_memory(PW,LCAO),
         //! test_neighbour(LCAO),

source/module_elecstate/elecstate_lcao.cpp

@@ -1,7 +1,5 @@
 #include "elecstate_lcao.h"
 
-#include <vector>
-
 #include "cal_dm.h"
 #include "module_base/timer.h"
 #include "module_elecstate/module_dm/cal_dm_psi.h"
@@ -11,6 +9,8 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_parameter/parameter.h"
 
+#include <vector>
+
 namespace elecstate
 {
 
@@ -21,34 +21,31 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
     ModuleBase::TITLE("ElecStateLCAO", "psiToRho");
     ModuleBase::timer::tick("ElecStateLCAO", "psiToRho");
 
-    this->calculate_weights();
-
-    // the calculations of dm, and dm -> rho are, technically, two separate
-    // functionalities, as we cannot rule out the possibility that we may have a
-    // dm from other sources, such as read from file. However, since we are not
-    // separating them now, I opt to add a flag to control how dm is obtained as
-    // of now
-    if (!PARAM.inp.dm_to_rho)
-    {
-        this->calEBand();
-
-        ModuleBase::GlobalFunc::NOTE("Calculate the density matrix.");
-
-        // this part for calculating DMK in 2d-block format, not used for charge
-        // now
-        //    psi::Psi<std::complex<double>> dm_k_2d();
-
-        if (PARAM.inp.ks_solver == "genelpa" || PARAM.inp.ks_solver == "elpa" || PARAM.inp.ks_solver == "scalapack_gvx" || PARAM.inp.ks_solver == "lapack"
-            || PARAM.inp.ks_solver == "cusolver" || PARAM.inp.ks_solver == "cusolvermp"
-            || PARAM.inp.ks_solver == "cg_in_lcao") // Peize Lin test 2019-05-15
-        {
-            elecstate::cal_dm_psi(this->DM->get_paraV_pointer(),
-                                  this->wg,
-                                  psi,
-                                  *(this->DM));
-            this->DM->cal_DMR();
-        }
-    }
+    // // the calculations of dm, and dm -> rho are, technically, two separate
+    // // functionalities, as we cannot rule out the possibility that we may have a
+    // // dm from other sources, such as read from file. However, since we are not
+    // // separating them now, I opt to add a flag to control how dm is obtained as
+    // // of now
+    // if (!PARAM.inp.dm_to_rho)
+    // {
+    //     ModuleBase::GlobalFunc::NOTE("Calculate the density matrix.");
+
+    //     // this part for calculating DMK in 2d-block format, not used for charge
+    //     // now
+    //     //    psi::Psi<std::complex<double>> dm_k_2d();
+
+    //     if (PARAM.inp.ks_solver == "genelpa" || PARAM.inp.ks_solver == "elpa" || PARAM.inp.ks_solver ==
+    //     "scalapack_gvx" || PARAM.inp.ks_solver == "lapack"
+    //         || PARAM.inp.ks_solver == "cusolver" || PARAM.inp.ks_solver == "cusolvermp"
+    //         || PARAM.inp.ks_solver == "cg_in_lcao") // Peize Lin test 2019-05-15
+    //     {
+    //         elecstate::cal_dm_psi(this->DM->get_paraV_pointer(),
+    //                               this->wg,
+    //                               psi,
+    //                               *(this->DM));
+    //         this->DM->cal_DMR();
+    //     }
+    // }
 
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
@@ -83,23 +80,6 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
     ModuleBase::TITLE("ElecStateLCAO", "psiToRho");
     ModuleBase::timer::tick("ElecStateLCAO", "psiToRho");
 
-    this->calculate_weights();
-    this->calEBand();
-
-    if (PARAM.inp.ks_solver == "genelpa" || PARAM.inp.ks_solver == "elpa" || PARAM.inp.ks_solver == "scalapack_gvx" || PARAM.inp.ks_solver == "lapack"
-        || PARAM.inp.ks_solver == "cusolver" || PARAM.inp.ks_solver == "cusolvermp" || PARAM.inp.ks_solver == "cg_in_lcao")
-    {
-        ModuleBase::timer::tick("ElecStateLCAO", "cal_dm_2d");
-
-        // get DMK in 2d-block format
-        elecstate::cal_dm_psi(this->DM->get_paraV_pointer(),
-                              this->wg,
-                              psi,
-                              *(this->DM));
-        this->DM->cal_DMR();
-        ModuleBase::timer::tick("ElecStateLCAO", "cal_dm_2d");
-    }
-
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
         ModuleBase::GlobalFunc::ZEROS(this->charge->rho[is],

source/module_elecstate/elecstate_lcao.h

@@ -74,6 +74,8 @@ class ElecStateLCAO : public ElecState
     void dmToRho(std::vector<TK*> pexsi_DM, std::vector<TK*> pexsi_EDM);
 #endif
 
+    DensityMatrix<TK, double>* DM = nullptr;
+
   protected:
     // calculate electronic charge density on grid points or density matrix in real space
     // the consequence charge density rho saved into rho_out, preparing for charge mixing.
@@ -85,7 +87,6 @@ class ElecStateLCAO : public ElecState
 
     Gint_Gamma* gint_gamma = nullptr; // mohan add 2024-04-01
     Gint_k* gint_k = nullptr;         // mohan add 2024-04-01
-    DensityMatrix<TK, double>* DM = nullptr;
 };
 
 template <typename TK>

source/module_elecstate/elecstate_pw.cpp

@@ -89,9 +89,6 @@ void ElecStatePW<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
     ModuleBase::timer::tick("ElecStatePW", "psiToRho");
 
     this->init_rho_data();
-    this->calculate_weights();
-
-    this->calEBand();
 
     for(int is=0; is<PARAM.inp.nspin; is++)
 	{

source/module_elecstate/elecstate_pw_sdft.cpp

@@ -17,8 +17,6 @@ void ElecStatePW_SDFT<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
 
     if (GlobalV::MY_STOGROUP == 0)
     {
-        this->calEBand();
-
         for (int is = 0; is < nspin; is++)
         {
             setmem_var_op()(this->ctx, this->rho[is], 0, this->charge->nrxx);

source/module_elecstate/test/elecstate_print_test.cpp

@@ -390,37 +390,4 @@ TEST_F(ElecStatePrintTest, PrintEtotColorS4)
     PARAM.input.noncolin = true;
     GlobalV::MY_RANK = 0;
     elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
-}
-
-// TEST_F(ElecStatePrintTest, PrintEtotWarning)
-// {
-//     GlobalV::ofs_running.open("test.dat", std::ios::out);
-//     bool converged = false;
-//     int iter = 1;
-//     double scf_thr = 0.1;
-//     double scf_thr_kin = 0.0;
-//     double duration = 2.0;
-//     int printe = 0;
-//     double pw_diag_thr = 0.1;
-//     int avg_iter = 2;
-//     bool print = true;
-//     elecstate.charge = new Charge;
-//     elecstate.charge->nrxx = 100;
-//     elecstate.charge->nxyz = 1000;
-//     PARAM.input.imp_sol = true;
-//     PARAM.input.efield_flag = true;
-//     PARAM.input.gate_flag = true;
-//     PARAM.sys.two_fermi = false;
-//     PARAM.input.out_bandgap = true;
-//     GlobalV::MY_RANK = 0;
-//     PARAM.input.basis_type = "pw";
-//     PARAM.input.scf_nmax = 100;
-//     elecstate::tmp_ks_solver = "unknown";
-//     testing::internal::CaptureStdout();
-//     EXPECT_EXIT(elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print), ::testing::ExitedWithCode(0), "");
-//     output = testing::internal::GetCapturedStdout();
-//     EXPECT_THAT(output, testing::HasSubstr("print_etot found unknown ks_solver_type"));
-//     GlobalV::ofs_running.close();
-//     delete elecstate.charge;
-//     std::remove("test.dat");
-// }
+}

source/module_esolver/CMakeLists.txt

@@ -10,10 +10,8 @@ list(APPEND objects
     esolver_of.cpp
     esolver_of_interface.cpp
     esolver_of_tool.cpp
-    pw_fun.cpp
     pw_init_after_vc.cpp
     pw_init_globalc.cpp
-    pw_nscf.cpp
     pw_others.cpp
 )
 if(ENABLE_LCAO)
@@ -26,7 +24,6 @@ if(ENABLE_LCAO)
       dftu_cal_occup_m.cpp
       lcao_before_scf.cpp
       lcao_gets.cpp
-      lcao_nscf.cpp
       lcao_others.cpp
       lcao_init_after_vc.cpp
       lcao_fun.cpp