Merge branch 'develop' into fft12

Author: Qianruipku

CMakeLists.txt

@@ -10,39 +10,45 @@ project(
   HOMEPAGE_URL "https://github.com/deepmodeling/abacus-develop"
   LANGUAGES CXX)
 
-option(ENABLE_LCAO "Enable LCAO calculation." ON)
-option(ENABLE_DEEPKS "Enable DeePKS functionality" OFF)
-option(ENABLE_MLKEDF "Enable Machine Learning based KEDF for OFDFT" OFF)
-option(ENABLE_LIBXC "Enable LibXC functionality" OFF)
-option(USE_CUDA "Enable support to CUDA for ABACUS." OFF)
-option(ENABLE_FLOAT_FFTW "Enable support to single precision FFTW library." OFF)
-option(USE_ROCM "Enable support to ROCm." OFF)
-option(USE_OPENMP "Enable OpenMP in ABACUS." ON)
+option(ENABLE_MPI "Enable MPI" ON)
+option(USE_OPENMP "Enable OpenMP" ON)
+option(USE_CUDA "Enable CUDA" OFF)
+option(USE_CUDA_MPI "Enable CUDA-aware MPI" OFF)
+option(USE_CUDA_ON_DCU "Enable CUDA on DCU" OFF)
+option(USE_ROCM "Enable ROCm" OFF)
+option(USE_DSP "Enable DSP" OFF)
+
+option(USE_ABACUS_LIBM "Build libmath from source to speed up" OFF)
+option(ENABLE_LIBXC "Enable using the LibXC package" OFF)
+option(ENABLE_FLOAT_FFTW "Enable using single-precision FFTW library." OFF)
+option(ENABLE_DEEPKS "Enable the DeePKS algorithm" OFF)
+option(ENABLE_MLKEDF "Enable the Machine-Learning-based KEDF for OFDFT" OFF)
+
+option(ENABLE_LCAO "Enable LCAO algorithm" ON)
+option(USE_ELPA "Enable ELPA for LCAO" ON)
+option(ENABLE_LIBRI "Enable LibRI for hybrid functional" OFF)
+option(ENABLE_LIBCOMM "Enable LibComm" OFF)
+option(ENABLE_PEXSI "Enable PEXSI for LCAO" OFF)
+
+option(BUILD_TESTING "Build unittests" OFF)
+option(DEBUG_INFO "Print message to debug" OFF)
 option(ENABLE_ASAN "Enable AddressSanitizer" OFF)
-option(BUILD_TESTING "Build ABACUS unit tests" OFF)
-option(INFO "Enable gathering of math library information" OFF)
-option(ENABLE_COVERAGE "Enable coverage build." OFF)
-option(ENABLE_LIBRI "Enable EXX with LibRI." OFF)
-option(ENABLE_LIBCOMM "Enable communicate with LibComm." OFF)
-option(ENABLE_PAW "Enable PAW calculation" OFF)
-option(ENABLE_MPI "Enable compilation with or without MPI." ON)
-option(USE_ELPA "Enable ELPA" ON)
-option(USE_ABACUS_LIBM "Build libmath from source to speed up." OFF)
+option(INFO "Enable gathering math library information" OFF)
+option(ENABLE_COVERAGE "Enable coverage build" OFF)
 option(GIT_SUBMODULE "Check submodules during build" ON)
-option(DEBUG_INFO "Print message for developers to debug." OFF)
+
+option(ENABLE_PAW "Enable PAW method" OFF)
+
 # Do not enable it if generated code will run on different CPUs
 option(ENABLE_NATIVE_OPTIMIZATION
        "Enable compilation optimization for the native machine's CPU type" OFF)
+
 option(COMMIT_INFO "Print commit information in log" ON)
-option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method." ON)
-option(ENABLE_GOOGLEBENCH "Enable GOOGLE-benchmark usage." OFF)
-option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF)
-option(ENABLE_CNPY "Enable cnpy usage." OFF)
-option(ENABLE_PEXSI "Enable support for PEXSI." OFF)
-option(ENABLE_CUSOLVERMP "Enable cusolvermp." OFF)
-option(USE_DSP "Enable DSP usage." OFF)
-option(USE_CUDA_ON_DCU "Enable CUDA on DCU" OFF)
-option(USE_CUDA_MPI "Enable CUDA-aware MPI" OFF)
+option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method" ON)
+option(ENABLE_GOOGLEBENCH "Enable GOOGLE-benchmark usage" OFF)
+option(ENABLE_RAPIDJSON "Enable rapid-json usage" OFF)
+option(ENABLE_CNPY "Enable cnpy usage" OFF)
+option(ENABLE_CUSOLVERMP "Enable cusolvermp" OFF)
 
 # enable json support
 if(ENABLE_RAPIDJSON)

source/Makefile.Objects

@@ -497,6 +497,8 @@ OBJS_IO=input_conv.o\
     write_dos_pw.o\
     nscf_band.o\
     cal_dos.o\
+    cal_pdos_gamma.o\
+    cal_pdos_multik.o\
     cal_ldos.o\
     cif_io.o\
     dos_nao.o\

source/module_esolver/esolver_ks_lcao.cpp

@@ -405,19 +405,19 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
 
     // 5) print out density of states (DOS)
     if (PARAM.inp.out_dos)
-    {
-        ModuleIO::out_dos_nao(this->psi,
-                              this->pv,
-                              this->pelec->ekb,
-                              this->pelec->wg,
-                              PARAM.inp.dos_edelta_ev,
-                              PARAM.inp.dos_scale,
-                              PARAM.inp.dos_sigma,
-                              *(this->pelec->klist),
-                              ucell,
-                              this->pelec->eferm,
-                              PARAM.inp.nbands,
-                              this->p_hamilt);
+	{
+		ModuleIO::out_dos_nao(this->psi,
+				this->p_hamilt,
+				this->pv,
+				ucell,
+				*(this->pelec->klist),
+				PARAM.inp.nbands,
+				this->pelec->eferm,
+				this->pelec->ekb,
+				this->pelec->wg,
+				PARAM.inp.dos_edelta_ev,
+				PARAM.inp.dos_scale,
+				PARAM.inp.dos_sigma);
     }
 
     // out ldos

source/module_io/CMakeLists.txt

@@ -48,6 +48,8 @@ list(APPEND objects_advanced
 if(ENABLE_LCAO)
   list(APPEND objects
       write_dos_lcao.cpp
+      cal_pdos_gamma.cpp
+      cal_pdos_multik.cpp
       write_orb_info.cpp
       write_proj_band_lcao.cpp
       nscf_fermi_surf.cpp

source/module_io/cal_pdos_gamma.cpp

@@ -1,14 +1,27 @@
-#include "cal_pdos.h"
-
-void ModuleIO::cal_pdos_gamma(
+#include "cal_pdos_gamma.h"
+
+#include "module_base/parallel_reduce.h"
+#include "module_base/blas_connector.h"
+#include "module_base/scalapack_connector.h"
+#include "write_orb_info.h"
+#include "module_base/global_function.h"
+#include "module_base/global_variable.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
+
+void ModuleIO::cal_pdos(
+		const psi::Psi<double>* psi,
+		hamilt::Hamilt<double>* p_ham,
+		const Parallel_Orbitals& pv,
+		const UnitCell& ucell,
+        const K_Vectors& kv,
 		const int nspin0,
+        const int nbands,
+        const ModuleBase::matrix& ekb,
 		const double& emax,
 		const double& emin,
 		const double& dos_edelta_ev,
-        const double& bcoeff,
-        const double* sk,
-        const psi::Psi<double>* psi,
-        const Parallel_Orbitals& pv)
+		const double& bcoeff)
 {
     ModuleBase::TITLE("ModuleIO", "cal_pdos_gamma");
 
@@ -34,7 +47,8 @@ void ModuleIO::cal_pdos_gamma(
         pdos[is].create(nlocal, npoints, true);
     }
 
-    double b = sqrt(ModuleBase::TWO_PI) * bcoeff;
+    const double a = bcoeff;
+    const double b = sqrt(ModuleBase::TWO_PI) * a;
 
     std::complex<double>* waveg = new std::complex<double>[nlocal];
 
@@ -69,6 +83,9 @@ void ModuleIO::cal_pdos_gamma(
             const double zero_float = 0.0;
             const int one_int = 1;
 
+            const double* sk = dynamic_cast<const hamilt::HamiltLCAO<double, double>*>(p_ham)->getSk();
+            //const double* sk = nullptr;
+
 #ifdef __MPI
             const char T_char = 'T';
             const int nlocal = PARAM.globalv.nlocal;
@@ -120,23 +137,23 @@ void ModuleIO::cal_pdos_gamma(
 
     if (GlobalV::MY_RANK == 0)
     {
-        print_tdos_gamma(pdos);
-        print_pdos_gamma(pdos);
+        print_tdos_gamma(pdos, nlocal, npoints, emin, dos_edelta_ev);
+        print_pdos_gamma(ucell, pdos, nlocal, npoints, emin, dos_edelta_ev);
         ModuleIO::write_orb_info(&ucell);
     }
 
 	delete[] pdos;
 }
 
 
-void write_tdos_gamma(
-		const ModuleBase::matrix& pdos,
+void ModuleIO::print_tdos_gamma(
+		const ModuleBase::matrix* pdos,
 		const int nlocal,
 		const int npoints,
 		const double& emin,
 		const double& dos_edelta_ev)
 {
-    ModuleBase::TITLE("ModuleIO", "write_tdos_gamma");
+    ModuleBase::TITLE("ModuleIO", "print_tdos_gamma");
 
     // file name
 	std::stringstream ps;
@@ -179,15 +196,15 @@ void write_tdos_gamma(
 	ofs.close();
 }
 
-void write_pdos_gamma(
+void ModuleIO::print_pdos_gamma(
         const UnitCell& ucell,
-		const ModuleBase::matrix& pdos,
+		const ModuleBase::matrix* pdos,
 		const int nlocal,
 		const int npoints,
 		const double& emin,
 		const double& dos_edelta_ev)
 {
-    ModuleBase::TITLE("ModuleIO", "write_pdos_gamma");
+    ModuleBase::TITLE("ModuleIO", "print_pdos_gamma");
 
 	std::stringstream as;
 	as << PARAM.globalv.global_out_dir << "PDOS.dat";

source/module_io/cal_pdos_gamma.h

@@ -1,31 +1,39 @@
-#ifndef PDOS_H
-#define PDOS_H
+#ifndef CAL_PDOS_GAMMA_H
+#define CAL_PDOS_GAMMA_H
 
 #include "module_base/matrix.h"
+#include "module_cell/klist.h"  // use K_Vectors
+#include "module_psi/psi.h"     // use psi::Psi<T>
+#include "module_hamilt_general/hamilt.h" // use hamilt::Hamilt<T>
+#include "module_basis/module_ao/parallel_orbitals.h" // use Parallel_Orbitals
 
 namespace ModuleIO
 {
 
-	void cal_pdos_gamma(
+	void cal_pdos(
+			const psi::Psi<double>* psi,
+			hamilt::Hamilt<double>* p_ham,
+			const Parallel_Orbitals& pv,
+			const UnitCell& ucell,
+			const K_Vectors& kv,
 			const int nspin0,
+			const int nbands,
+			const ModuleBase::matrix& ekb,
 			const double& emax,
 			const double& emin,
 			const double& dos_edelta_ev,
-			const double& bcoeff,
-			const double* sk,
-			const psi::Psi<double>* psi,
-			const Parallel_Orbitals& pv);
+			const double& bcoeff);
 
 	void print_tdos_gamma(
-			const ModuleBase::matrix& pdos,
+			const ModuleBase::matrix* pdos,
 			const int nlocal,
 			const int npoints,
 			const double& emin,
 			const double& dos_edelta_ev);
 
 	void print_pdos_gamma(
 			const UnitCell& ucell,
-			const ModuleBase::matrix& pdos,
+			const ModuleBase::matrix* pdos,
 			const int nlocal,
 			const int npoints,
 			const double& emin,