Merge pull request #801 from maki49/develop

Merge TDDFT

Author: dyzheng

.github/workflows/test.yml

@@ -5,6 +5,12 @@ on:
     branches:
       - develop
       - tryEigen
+      - update_MD
+      - ABACUS_2.2.0_beta
+      - deepks
+      - planewave
+      - pw_refactor
+      - TDDFT
 
 jobs:
   test:

CMakeLists.txt

@@ -275,6 +275,7 @@ target_link_libraries(${ABACUS_BIN_NAME}
     ri
     driver
     xc
+    esolver
     -lm
 )
 

doc/input-main.md

@@ -59,7 +59,7 @@
 
     - [Variables useful for debugging](#variables-useful-for-debugging)
 
-        [nurse](#nurse) | [t_in_h](#t-in-h) | [vl_in_h](#vl-in-h) | [vnl_in_h](#vnl-in-h) | [test_force](#test-force) | [test_stress](#test-stress) | [colour](#colour) | [new_dm](#new-dm) | [test_just_neighbor](#test-just-neighbor)
+        [nurse](#nurse) | [t_in_h](#t-in-h) | [vl_in_h](#vl-in-h) | [vnl_in_h](#vnl-in-h) | [test_force](#test-force) | [test_stress](#test-stress) | [colour](#colour) | [test_just_neighbor](#test-just-neighbor)
     - [DeePKS](#deepks)
 
         [deepks_out_labels](#out-descriptor) | [deepks_descriptor_lmax](#lmax-descriptor) | [deepks_scf](#deepks-scf) | [deepks_model](#model-file)
@@ -783,7 +783,13 @@ This part of variables are used to control the output of properties.
     [back to top](#input-file)
 - out_wf<a id="out-wf"></a>
     - *Type*: Integer
-    - *Description*: Only used in **planewave basis** set. When set this variable to 1, it outputs the coefficients of wave functions into text files. The file names are WAVEFUNC$K.txt, where $K is the index of k point. When set this variable to 2, results are stored in binary files. The file names are WAVEFUNC$K.dat.
+    - *Description*: Only used in **planewave basis** and **ienvelope calculation in localized orbitals** set. When set this variable to 1, it outputs the coefficients of wave functions into text files. The file names are WAVEFUNC$K.txt, where $K is the index of k point. When set this variable to 2, results are stored in binary files. The file names are WAVEFUNC$K.dat.
+    - *Default*: 0
+
+    [back to top](#input-file)
+- out_wf_r<a id="out-wf-r"></a>
+    - *Type*: Integer
+    - *Description*: Only used in **planewave basis** and **ienvelope calculation in localized orbitals** set. When set this variable to 1, it outputs real-space wave functions into  `OUT.suffix/wfc_realspace/`. The file names are wfc_realspace$K$B, where $K is the index of k point, $B is the index of band. 
     - *Default*: 0
 
     [back to top](#input-file)
@@ -1528,17 +1534,6 @@ This part of variables are used to control berry phase and wannier90 interfacae
 
     [back to top](#input-file)
 
-- new_dm<a id="new-dm"></a>
-
-    - *Type*: Integer
-    - *Description*: Controls output of some debug information related to our density matrix data-structures.
-        - 1: show no debug information
-        - 2: only show key debug information
-        - 3: show all detail debug information
-    - *Default*: 1
-
-    [back to top](#input-file)
-
 - test_just_neighbor<a id="test-just-neighbor"></a>
     - *Type*: Boolean
     - *Description*: If set to 1, then only perform the neighboring atoms search.

source/CMakeLists.txt

@@ -6,6 +6,7 @@ add_subdirectory(module_orbital)
 add_subdirectory(module_md)
 add_subdirectory(module_deepks)
 add_subdirectory(module_xc)
+add_subdirectory(module_esolver)
 add_subdirectory(src_io)
 add_subdirectory(src_ions)
 add_subdirectory(src_lcao)

source/Makefile

@@ -16,6 +16,7 @@ VPATH=./src_global\
 :./module_md\
 :./module_deepks\
 :./module_xc\
+:./module_esolver\
 :./src_pw\
 :./src_lcao\
 :./src_ions\
@@ -26,6 +27,7 @@ VPATH=./src_global\
 :./src_ri\
 :./\
 
+
 #==========================
 # Define HONG
 #==========================
@@ -46,8 +48,8 @@ HONG_MEM = ${HONG_FFTW} -D__FP -D_MCD_CHECK -DWIN32 -DMCD_VERBOSE
 
 #!!!!!!!!!!!!!!!!!!!! CHANE HERE IF YOU LIKE !!!!!!!!!!!!!!
 #! change series version or parallel version~~~
-HONG=${HONG_MPI_SELINV_20210523}
-#HONG=${HONG_SER_SELINV}
+#HONG=${HONG_MPI_SELINV_20210523}
+HONG=${HONG_SER_SELINV}
 #!!!!!!!!!!!!!!!!!!!! CHANE HERE IF YOU LIKE !!!!!!!!!!!!!!
 
 #==========================
@@ -69,6 +71,7 @@ $(OBJS_COMMON)\
 main.o\
 
 FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0})
+FP_OBJS_serial=$(patsubst %.o, ${OBJ_DIR_serial}/%.o, ${FP_OBJS_0})
 PDIAG_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${OBJS_PDIAG})
 PDIAG_MR=$(patsubst %.o, ${OBJ_DIR}/%.o, ${PDIAG_MR_0})
 
@@ -80,7 +83,7 @@ fp_mpi :
 	@ make -j $(NP) parallel
 
 fp : 
-	@ make init
+	@ make init_serial
 	@ make -j $(NP) serial
 
 fp_gbd : 
@@ -100,11 +103,16 @@ init :
 	@ if [ ! -d $(OBJ_DIR)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR)/README; fi
 	@ if [ ! -d ../bin ]; then mkdir ../bin; fi
 
+init_serial :
+	@ if [ ! -d $(OBJ_DIR_serial) ]; then mkdir $(OBJ_DIR_serial); fi
+	@ if [ ! -d $(OBJ_DIR_serial)/README ]; then echo "This directory contains all of the .o files" > $(OBJ_DIR_serial)/README; fi
+	@ if [ ! -d ../bin ]; then mkdir ../bin; fi
+
 parallel : ${FP_OBJS} ${PDIAG_OBJS} ${PDIAG_MR} ${HEADERS}
 	${CPLUSPLUS_MPI} ${OPTS} ${OPTS_MPI} $(FP_OBJS) ${PDIAG_OBJS} ${PDIAG_MR} ${LIBS} -o  ../bin/${VERSION}.mpi
 
-serial : ${FP_OBJS} ${HEADERS} 
-	${CPLUSPLUS} ${OPTS} $(FP_OBJS) ${LIBS} -o ${VERSION}.fp.x 
+serial : ${FP_OBJS_serial} ${HEADERS} 
+	${CPLUSPLUS} ${OPTS} $(FP_OBJS_serial) ${LIBS} -o ${VERSION}.fp.x 
 
 serial_gdb : ${FP_OBJS} ${HEADERS}
 	${CPLUSPLUS} ${OPTS_GDB} $(FP_OBJS) ${LIBS} -o ${VERSION}.fp_gdb.x
@@ -123,8 +131,14 @@ ${OBJ_DIR}/%.o:%.cpp
 ${OBJ_DIR}/%.o:%.f
 	${FORTRAN} -c ${HONG} $< -o $@	 
 
+${OBJ_DIR_serial}/%.o:%.cpp
+	${CPLUSPLUS} ${OPTS} ${OPTS_MPI} -c ${HONG} $< -o $@
+${OBJ_DIR_serial}/%.o:%.f
+	${FORTRAN} -c ${HONG} $< -o $@
+
 .PHONY:clean
 clean:
 	@ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi
+	@ if [ -d $(OBJ_DIR_serial) ]; then rm -rf $(OBJ_DIR_serial); fi
 	@ if [ -d ../bin ]; then rm -rf ../bin; fi
 	@ cd src_pw; make clean

source/Makefile.Objects

@@ -19,8 +19,7 @@ input_conv.o\
 run_pw.o\
 run_lcao.o\
 
-OBJS_PW=xc_functional.o\
-xc_3.o \
+OBJS_PW=xc_3.o \
 vdwd2.o\
 vdwd2_parameters.o\
 vdwd3.o\
@@ -175,7 +174,6 @@ FORCE_k.o\
 parallel_orbitals.o \
 global_fp.o \
 pdiag_double.o \
-pdiag_basic.o \
 pdiag_common.o \
 diag_scalapack_gvx.o \
 subgrid_oper.o \
@@ -212,7 +210,7 @@ exx_abfs-screen-cauchy.o \
 exx_lcao.o \
 exx_opt_orb.o \
 exx_opt_orb-print.o \
-wfc_dm_2d.o \
+dm_2d.o \
 unk_overlap_lcao.o \
 cal_r_overlap_R.o \
 bessel_basis.o\
@@ -228,19 +226,39 @@ parallel_pw.o\
 ft.o\
 parallel_grid.o\
 
+OBJS_ESOLVER=esolver.o\
+    esolver_ks.o\
+    esolver_fp.o\
+    esolver_ks_pw.o\
+    esolver_ks_lcao.o\
+    esolver_lj.o\
+    esolver_dp.o\
+
+OBJS_XC=xc_funct_corr_gga.o \
+xc_funct_corr_lda.o \
+xc_funct_exch_gga.o \
+xc_funct_exch_lda.o \
+xc_funct_hcth.o \
+xc_functional_gradcorr.o \
+xc_functional_vxc.o \
+xc_functional_wrapper_gcxc.o \
+xc_functional_wrapper_tauxc.o \
+xc_functional_wrapper_xc.o \
+xc_functional.o \
+
 OBJS_FIRST_PRINCIPLES=$(OBJS_MAIN)\
 $(OBJS_PW)\
 $(OBJS_LCAO)\
+$(OBJS_ESOLVER)\
+$(OBJS_XC)\
 charge.o \
 charge_mixing.o \
 charge_pulay.o \
 charge_broyden.o \
 charge_extra.o \
-xc_gga_pw.o \
 potential.o \
 H_Ewald_pw.o\
 H_Hartree_pw.o\
-H_XC_pw.o \
 H_TDDFT_pw.o\
 read_rho.o\
 read_atoms.o\
@@ -264,7 +282,6 @@ write_HS.o\
 write_HS_R.o\
 write_dm.o\
 write_wfc_realspace.o\
-potential_libxc_meta.o \
 efield.o \
 magnetism.o\
 optical.o\

source/Makefile.vars

@@ -6,34 +6,37 @@ CPLUSPLUS      = icpc
 CPLUSPLUS_MPI = mpiicpc
 #CPLUSPLUS_MPI = /public/intel2017/impi/2017.1.132/intel64/bin/mpiicpc
 
-LAPACK_DIR    = $(MKLROOT)
-#LAPACK_DIR = /public/intel2017/compilers_and_libraries_2017.1.132/linux/mkl
-#LAPACK_DIR = $(MKLROOT)
-#LAPACK_DIR    = /public/intel2017/mkl
-
-FFTW_DIR = /home/mohan/1_Software/impi_fftw-3.3.8
-#FFTW_DIR = /home/qianrui/intelcompile/impi_fftw
-#FFTW_DIR       = /public/udata/xiaohui/software/fftw2
-#FFTW_DIR       =/opt/fftw/3.3.6-p12/intel/2017.update4
-#FFTW_DIR      = /public/fftw-3.3.8
-
-BOOST_DIR = /home/mohan/1_Software/impi_boost-1.70.0
-#BOOST_DIR = /home/qianrui/intelcompile/impi_boost
-#BOOST_DIR      = /public/udata/xiaohui/software/boost_1_39_0
-#BOOST_DIR      = /opt/boost/1.64.0
-
-ELPA_DIR = /home/mohan/1_Software/impi_elpa-16.05.005
-#ELPA_DIR = /home/qianrui/intelcompile/impi_elpa
-#ELPA_DIR   = /public/udata/xiaohui/ELPA-2016.05.004
-#ELPA_DIR = /opt/elpa/intel_2017_update4
-
-CEREAL_DIR = /home/mohan/1_Software/ABACUS_Github/cereal/cereal/
-#CEREAL_DIR = /home/qianrui/intelcompile/cereal/
-
-#DeePKS
-LIBTORCH_DIR = /home/fortneu49/soft/libtorch
-LIBNPY_DIR = /home/fortneu49/soft/libnpy
-#\DeePKS
+#==========================
+# LIB and INCLUDE
+#==========================
+HONG_LAPACK     = -D__MKL -DMKL_ILP64
+LAPACK_DIR    	= $(MKLROOT)
+LAPACK_INCLUDE  = -I${LAPACK_DIR}/include
+LAPACK_LIB_DIR  = ${LAPACK_DIR}/lib/intel64
+LAPACK_LIB      = -L${LAPACK_LIB_DIR} -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -Wl,-rpath=${LAPACK_LIB_DIR}
+
+HONG_FFTW       = -D__FFTW3
+FFTW_DIR		= /home/liyuanbo/soft/fftw
+FFTW_INCLUDE    = -I${FFTW_DIR}/include
+FFTW_LIB_DIR    = ${FFTW_DIR}/lib
+FFTW_LIB        = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR}
+
+ELPA_DIR		= /home/liyuanbo/soft/elpa-2021.05.002/build
+ELPA_INCLUDE    = -I${ELPA_DIR}/include/elpa-2021.05.002
+ELPA_LIB_DIR	= ${ELPA_DIR}/lib
+ELPA_LIB     	= -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR}
+
+#LIBXC_INCLUDE   = -I${LIBXC_DIR}/include
+#LIBXC_LIB_DIR   = ${LIBXC_DIR}/lib
+#LIBXC_LIB       = -L${LIBXC_LIB_DIR} -lxc -Wl,-rpath=${LIBXC_LIB_DIR}
+
+CEREAL_DIR 		= /home/liyuanbo/soft/cereal/
+CEREAL_INCLUDE 	= -I${CEREAL_DIR}/include
+
+#============DeePKS================
+#LIBTORCH_DIR = /home/fortneu49/soft/libtorch
+#LIBNPY_DIR = /home/fortneu49/soft/libnpy/include
 
 OBJ_DIR = obj
+OBJ_DIR_serial = obj
 NP      = 14

source/driver.cpp

@@ -12,6 +12,7 @@
 #include "src_io/print_info.h"
 #include "module_base/timer.h"
 #include "module_base/memory.h"
+#include "module_esolver/esolver.h"
 
 Driver::Driver(){}
 
@@ -85,22 +86,31 @@ void Driver::reading(void)
 void Driver::atomic_world(void)
 {
 	ModuleBase::TITLE("Driver","atomic_world");
-
 	//--------------------------------------------------
 	// choose basis sets:
 	// pw: plane wave basis set
 	// lcao_in_pw: LCAO expaned by plane wave basis set
 	// lcao: linear combination of atomic orbitals
 	//--------------------------------------------------
+	string use_ensol;
+	ModuleESolver::ESolver *p_esolver;
 	if(GlobalV::BASIS_TYPE=="pw" || GlobalV::BASIS_TYPE=="lcao_in_pw")
 	{
-		Run_pw::plane_wave_line();
+		use_ensol = "ksdft_pw"; 
+		//We set it temporarily
+		//Finally, we have ksdft_pw, ksdft_lcao, sdft_pw, ofdft, lj, eam, etc.
+		ModuleESolver::init_esolver(p_esolver, use_ensol);
+		Run_pw::plane_wave_line(p_esolver);
+		ModuleESolver::clean_esolver(p_esolver);
 	}
 #ifdef __LCAO
 	else if(GlobalV::BASIS_TYPE=="lcao")
-	{
-		Run_lcao::lcao_line();
-	}
+    {
+        use_ensol = "ksdft_lcao";
+        ModuleESolver::init_esolver(p_esolver, use_ensol);
+        Run_lcao::lcao_line(p_esolver);
+        ModuleESolver::clean_esolver(p_esolver);
+    }
 #endif
 
 	ModuleBase::timer::finish( GlobalV::ofs_running );

source/input.cpp

@@ -357,7 +357,6 @@ void Input::Default(void)
 
 	cell_factor = 1.2; //LiuXh add 20180619
 
-	new_dm=1; // Shen Yu add 2019/5/9
 	GlobalV::mulliken=0;// qi feng add 2019/9/10
 
 //----------------------------------------------------------			//Peize Lin add 2020-04-04
@@ -1356,10 +1355,6 @@ bool Input::Read(const std::string &fn)
 		{
 			read_value(ifs, cell_factor);
 		}
-		else if (strcmp("newdm", word) == 0)
-		{
-			read_value(ifs, new_dm);
-		}
 		else if (strcmp("test_just_neighbor", word) == 0)
 		{
 			read_value(ifs, test_just_neighbor);
@@ -1996,7 +1991,6 @@ void Input::Bcast()
 
 		//Parallel_Common::bcast_int( epsilon0_choice );
     Parallel_Common::bcast_double( cell_factor); //LiuXh add 20180619
-    Parallel_Common::bcast_int( new_dm ); // Shen Yu add 2019/5/9
     Parallel_Common::bcast_bool( restart_save ); // Peize Lin add 2020.04.04
     Parallel_Common::bcast_bool( restart_load ); // Peize Lin add 2020.04.04
 

source/input.h

@@ -348,17 +348,6 @@ class Input
 	bool input_error;
     double cell_factor; //LiuXh add 20180619
 
-//==========================================================
-// new DM algorithm test
-// add by Shen Yu @ 2019/5/9
-// newDM values:
-//  0: not use new DM algorithm;
-//  1: use new DM algorithm and show no debug information
-//  2: use new DM algorithm and only show key debug information
-//  3: use new DM algorithm and show all detail debug information
-//==========================================================
-    int new_dm;
-
 //==========================================================
 //    DFT+U       Xin Qu added on 2020-10-29
 //==========================================================