Merge branch 'develop' into refactor_libxc

Author: PeizeLin

CMakeLists.txt

@@ -238,11 +238,6 @@ if(ENABLE_MPI)
   target_link_libraries(${ABACUS_BIN_NAME} MPI::MPI_CXX)
   add_compile_definitions(__MPI)
   list(APPEND math_libs MPI::MPI_CXX)
-else()
-  find_package(MPI REQUIRED)
-  include_directories(${MPI_CXX_INCLUDE_PATH})
-  target_link_libraries(${ABACUS_BIN_NAME} MPI::MPI_CXX)
-  list(APPEND math_libs MPI::MPI_CXX)
 endif()
 
 find_package(Threads REQUIRED)
@@ -535,7 +530,7 @@ if(ENABLE_LIBRI)
   else()
     message(FATAL_ERROR "Must provide LIBRI_DIR for RI related features.")
   endif()
-  target_link_libraries(${ABACUS_BIN_NAME} ri)
+  target_link_libraries(${ABACUS_BIN_NAME} ri module_exx_symmetry)
   add_compile_definitions(__EXX EXX_DM=3 EXX_H_COMM=2 TEST_EXX_LCAO=0
                           TEST_EXX_RADIAL=1)
 endif()
@@ -683,6 +678,7 @@ add_subdirectory(source)
 target_link_libraries(
   ${ABACUS_BIN_NAME}
   base
+  parameter
   cell
   symmetry
   md
@@ -705,7 +701,6 @@ target_link_libraries(
   psi_initializer
   esolver
   vdw
-  parameter
   device
   container)
 if(ENABLE_LCAO)

deps/LibRI

@@ -243,6 +243,7 @@
     - [exx\_opt\_orb\_ecut](#exx_opt_orb_ecut)
     - [exx\_opt\_orb\_tolerence](#exx_opt_orb_tolerence)
     - [exx\_real\_number](#exx_real_number)
+    - [exx\_symmetry\_realspace](#exx_symmetry_realspace)
     - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
   - [Molecular dynamics](#molecular-dynamics)
     - [md\_type](#md_type)
@@ -568,6 +569,7 @@ These variables are used to control general system parameters.
 
   - atomic: the density is starting from the summation of the atomic density of single atoms.
   - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. Besides, when you do `nspin=1` calculation, you only need the density file SPIN1_CHG.cube. However, if you do `nspin=2` calculation, you also need the density file SPIN2_CHG.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file.
+  - wfc: the density will be calculated by wavefunctions and occupations. Wavefunctions are read in from binary files `WAVEFUNC*.dat` while occupations are read in from file `istate.info`.
   - auto: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density.
 - **Default**: atomic
 
@@ -2425,6 +2427,15 @@ These variables are relevant when using hybrid functionals.
 - **Description**: How many times larger the radial mesh required is to that of atomic orbitals in the postprocess calculation of the **bare** Coulomb matrix for RPA, GW, etc.
 - **Default**: 10
 
+### exx_symmetry_realspace
+
+- **Type**: Boolean
+- **Availability**: *[symmetry](#symmetry)==1* and exx calculation  (*[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*)
+- **Description**: 
+  - False: only rotate k-space density matrix D(k) from irreducible k-points to accelerate diagonalization
+  - True: rotate both D(k) and Hexx(R) to accelerate both diagonalization and EXX calculation
+- **Default**: True
+
 [back to top](#full-list-of-input-keywords)
 
 ## Molecular dynamics

docs/advanced/input_files/input-main.md

@@ -10,7 +10,7 @@ ecutwfc                 100
 scf_thr                 1e-8
 scf_nmax                100
 gamma_only              0
-symmetry                -1
+symmetry                1
 smearing_method         gauss
 mixing_type             broyden
 mixing_beta             0.4

examples/hse/lcao_Si2/INPUT

@@ -485,6 +485,7 @@ OBJS_IO=input_conv.o\
     rhog_io.o\
     read_exit_file.o\
     read_wfc_pw.o\
+    read_wfc_to_rho.o\
     restart.o\
     binstream.o\
     to_wannier90.o\
@@ -526,7 +527,7 @@ OBJS_IO=input_conv.o\
     read_input_item_exx_dftu.o\
     read_input_item_other.o\
     read_input_item_output.o\
-    bcast_globalv.o\
+    read_set_globalv.o\
 
 OBJS_IO_LCAO=cal_r_overlap_R.o\
       write_orb_info.o\
@@ -607,6 +608,8 @@ OBJS_MODULE_RI=conv_coulomb_pot_k.o\
       RI_2D_Comm.o\
       Mix_DMk_2D.o\
       Mix_Matrix.o\
+      symmetry_rotation.o\
+      symmetry_irreducible_sector.o\
 
 OBJS_PARALLEL=parallel_common.o\
     parallel_global.o\

source/Makefile.Objects

@@ -106,8 +106,8 @@ void Driver::print_start_info()
     std::cout << std::setiosflags(std::ios::left);
 
     GlobalV::ofs_running << "\n READING GENERAL INFORMATION" << std::endl;
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_out_dir", GlobalV::global_out_dir);
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_in_card", GlobalV::global_in_card);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_out_dir", PARAM.globalv.global_out_dir);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "global_in_card", PARAM.globalv.global_in_card);
 }
 
 void Driver::reading()
@@ -119,15 +119,15 @@ void Driver::reading()
 
     // (1) read the input file
     ModuleIO::ReadInput read_input(PARAM.globalv.myrank);
-    read_input.read_parameters(PARAM, GlobalV::global_in_card);
+    read_input.read_parameters(PARAM, PARAM.globalv.global_in_card);
 
     // (2) create the output directory, running_*.log and print info
     read_input.create_directory(PARAM);
     this->print_start_info();
 
     // (3) write the input file
     std::stringstream ss1;
-    ss1 << GlobalV::global_out_dir << GlobalV::global_in_card;
+    ss1 << PARAM.globalv.global_out_dir << PARAM.globalv.global_in_card;
     read_input.write_parameters(PARAM, ss1.str());
 
     // (*temp*) copy the variables from INPUT to each class

source/driver.cpp

@@ -1,16 +1,17 @@
 //==========================================================
 // AUTHOR : mohan
+
 // DATE : 2008-11-10
 //==========================================================
 #include "global_file.h"
 
 #ifdef __MPI
 #include <mpi.h>
 #endif
-
 #include <unistd.h>
 #include <sstream>
 #include "global_function.h"
+#include "module_parameter/parameter.h"
 #include "global_variable.h"
 #include "module_base/parallel_common.h"
 #include "module_base/parallel_reduce.h"
@@ -33,28 +34,12 @@ void ModuleBase::Global_File::make_dir_out(
 // NAME : system
 //----------------------------------------------------------
 
-    std::string prefix ;
-
-#ifdef __EPM
-#ifdef __MPI
-    prefix = "OUT_EPM_MPI.";
-#else
-    prefix = "OUT_EPM.";
-#endif
-#else
-    prefix = "OUT.";
-#endif
-
-    GlobalV::global_out_dir = prefix + suffix + "/";
-    GlobalV::global_stru_dir = GlobalV::global_out_dir + "STRU/";
-    GlobalV::global_matrix_dir = GlobalV::global_out_dir + "matrix/";
-
 #ifdef __MPI
     MPI_Barrier(MPI_COMM_WORLD);
 #endif
     int make_dir = 0;
 	// mohan update 2011-05-03
-    std::string command0 =  "test -d " + GlobalV::global_out_dir + " || mkdir " + GlobalV::global_out_dir;
+    std::string command0 =  "test -d " + PARAM.globalv.global_out_dir + " || mkdir " + PARAM.globalv.global_out_dir;
 
 	int times = 0;
 	while(times<GlobalV::NPROC)
@@ -63,7 +48,7 @@ void ModuleBase::Global_File::make_dir_out(
 		{
 			if ( system( command0.c_str() ) == 0 )
 			{
-				std::cout << " MAKE THE DIR         : " << GlobalV::global_out_dir << std::endl;
+				std::cout << " MAKE THE DIR         : " << PARAM.globalv.global_out_dir << std::endl;
 				make_dir = 1;
 			}
 			else
@@ -92,7 +77,7 @@ void ModuleBase::Global_File::make_dir_out(
     if(calculation == "md")
     {
         int make_dir_stru = 0;
-        std::string command1 =  "test -d " + GlobalV::global_stru_dir + " || mkdir " + GlobalV::global_stru_dir;
+        std::string command1 =  "test -d " + PARAM.globalv.global_stru_dir + " || mkdir " + PARAM.globalv.global_stru_dir;
 
         times = 0;
         while(times<GlobalV::NPROC)
@@ -101,7 +86,7 @@ void ModuleBase::Global_File::make_dir_out(
             {
                 if ( system( command1.c_str() ) == 0 )
                 {
-                    std::cout << " MAKE THE STRU DIR    : " << GlobalV::global_stru_dir << std::endl;
+                    std::cout << " MAKE THE STRU DIR    : " << PARAM.globalv.global_stru_dir << std::endl;
                     make_dir_stru = 1;
                 }
                 else
@@ -132,7 +117,7 @@ void ModuleBase::Global_File::make_dir_out(
     if((out_dir) && calculation == "md")
     {
         int make_dir_matrix = 0;
-        std::string command1 =  "test -d " + GlobalV::global_matrix_dir + " || mkdir " + GlobalV::global_matrix_dir;
+        std::string command1 =  "test -d " + PARAM.globalv.global_matrix_dir + " || mkdir " + PARAM.globalv.global_matrix_dir;
 
         times = 0;
         while(times<GlobalV::NPROC)
@@ -141,7 +126,7 @@ void ModuleBase::Global_File::make_dir_out(
             {
                 if ( system( command1.c_str() ) == 0 )
                 {
-                    std::cout << " MAKE THE MATRIX DIR    : " << GlobalV::global_stru_dir << std::endl;
+                    std::cout << " MAKE THE MATRIX DIR    : " << PARAM.globalv.global_stru_dir << std::endl;
                     make_dir_matrix = 1;
                 }
                 else
@@ -209,7 +194,7 @@ void ModuleBase::Global_File::make_dir_atom(const std::string &label)
 // EXPLAIN : generate atom dir for each type of atom
 //----------------------------------------------------------
     std::stringstream ss;
-    ss << GlobalV::global_out_dir << label << "/";
+    ss << PARAM.globalv.global_out_dir << label << "/";
     ModuleBase::GlobalFunc::MAKE_DIR(ss.str());
     return;
 }
@@ -218,10 +203,10 @@ void ModuleBase::Global_File::open_log(std::ofstream &ofs, const std::string &fn
 {
 //----------------------------------------------------------
 // USE GLOBAL VARIABLE :
-// GlobalV::global_out_dir : (default dir to store "*.log" file)
+// PARAM.globalv.global_out_dir : (default dir to store "*.log" file)
 //----------------------------------------------------------
     std::stringstream ss;
-    ss << GlobalV::global_out_dir << fn << ".log";
+    ss << PARAM.globalv.global_out_dir << fn << ".log";
 
     if(calculation == "md" && restart)
     {
@@ -296,9 +281,9 @@ void ModuleBase::Global_File::delete_tmp_files()
     {
         for (int is = 0; is < GlobalV::NSPIN; ++is)
         {
-            std::string tmp_chg_1 = GlobalV::global_out_dir + "NOW_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-            std::string tmp_chg_2 = GlobalV::global_out_dir + "OLD1_SPIN" + std::to_string(is + 1) + "_CHG.cube";
-            std::string tmp_chg_3 = GlobalV::global_out_dir + "OLD2_SPIN" + std::to_string(is + 1) + "_CHG.cube";
+            std::string tmp_chg_1 = PARAM.globalv.global_out_dir + "NOW_SPIN" + std::to_string(is + 1) + "_CHG.cube";
+            std::string tmp_chg_2 = PARAM.globalv.global_out_dir + "OLD1_SPIN" + std::to_string(is + 1) + "_CHG.cube";
+            std::string tmp_chg_3 = PARAM.globalv.global_out_dir + "OLD2_SPIN" + std::to_string(is + 1) + "_CHG.cube";
 
             if (access(tmp_chg_1.c_str(), 0) == 0)
             {

source/module_base/global_file.cpp

@@ -104,48 +104,6 @@ void DONE(std::ofstream &ofs, const std::string &description, const bool only_ra
     return;
 }
 
-//==========================================================
-// GLOBAL FUNCTION :
-// NAME : TEST_LEVEL
-// control the test_level
-//==========================================================
-void TEST_LEVEL(const std::string &name, bool disable=true)
-{
-    if (disable) return;
-
-    if (name == "none")
-    {
-        GlobalV::test_wf = 0;
-        GlobalV::test_potential = 0;
-        GlobalV::test_charge = 0;
-    }
-    else if (name == "init_potential")
-    {
-        GlobalV::test_wf = 1;
-        GlobalV::test_potential = 1;
-        GlobalV::test_charge = 1;
-    }
-    else if (name == "init_read")
-    {
-        GlobalV::test_input = 1;
-        GlobalV::test_winput = 1;
-        GlobalV::test_kpoint = 1;
-        GlobalV::test_atom = 1;
-        GlobalV::test_unitcell = 1;
-#ifndef __EPM
-        GlobalV::test_pseudo_cell = 1;
-#else
-        test_epm_unitcell = 1;
-#endif
-    }
-    else if (name == "pw_init")
-    {
-        GlobalV::test_pw = 1;
-    }
-
-    return;
-}
-
 bool SCAN_BEGIN(std::ifstream &ifs, const std::string &TargetName, const bool restart, const bool ifwarn)
 {
     std::string SearchName;