Merge branch 'develop' of github.com:deepmodeling/abacus-develop into develop

Author: wenfei-li

CMakeLists.txt

@@ -263,6 +263,7 @@ target_link_libraries(${ABACUS_BIN_NAME}
     cell
     symmetry
     md
+    surchem
     neighbor
     orb
     io

docs/input-main.md

@@ -32,7 +32,7 @@
 
 - [Variables related to output information](#variables-related-to-output-information)
 
-    [out_force](#out_force) | [out_mul](#out_mul) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
+    [out_force](#out_force) | [out_mul](#out_mul) | [out_freq_elec](#out_freq_elec) | [out_freq_ion](#out_freq_ion) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
 
 - [Density of states](#density-of-states)
 
@@ -675,6 +675,18 @@ This part of variables are used to control the output of properties.
 - **Description**: If set to 1, ABACUS will output the Mulliken population analysis result. The name of the output file is mulliken.txt
 - **Default**: 0
 
+#### out_freq_elec
+
+- **Type**: Integer
+- **Description**: If set to >1, it represents the frequency of electronic iters to output charge density (if [out_chg](#out_chg) is turned on) and wavefunction (if [out_wfc_pw](#out_wf_pw) or [out_wfc_r](#out_wfc_r) is turned on). If set to 0, ABACUS will output them only when converged in SCF. Used for the restart of SCF.
+- **Default**: 0
+
+#### out_freq_ion
+
+- **Type**: Integer
+- **Description**: If set to >1, it represents the frequency of ionic steps to output charge density (if [out_chg](#out_chg) is turned on) and wavefunction (if [out_wfc_pw](#out_wf_pw) or [out_wfc_r](#out_wfc_r) is turned on). If set to 0, ABACUS will output them only when ionic steps reach its maximum step. Used for the restart of MD or Relax.
+- **Default**: 0
+
 #### out_chg
 
 - **Type**: Integer

source/CMakeLists.txt

@@ -8,6 +8,7 @@ add_subdirectory(module_hamilt)
 add_subdirectory(module_hsolver)
 add_subdirectory(module_orbital)
 add_subdirectory(module_md)
+add_subdirectory(module_surchem)
 add_subdirectory(module_deepks)
 add_subdirectory(module_xc)
 add_subdirectory(module_esolver)

source/Makefile

@@ -14,9 +14,11 @@ VPATH=./src_global\
 :./module_cell\
 :./module_base\
 :./module_md\
+:./module_surchem\
 :./module_deepks\
 :./module_xc\
 :./module_esolver\
+:./module_surchem\
 :./src_pw\
 :./src_lcao\
 :./src_ions\
@@ -68,6 +70,7 @@ FP_OBJS_0=$(OBJS_FIRST_PRINCIPLES)\
 $(OBJS_PARALLEL)\
 $(OBJS_TOOLS) \
 $(OBJS_COMMON)\
+$(OBJS_SURCHEM)\
 main.o\
 
 FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0})

source/Makefile.Objects

@@ -231,6 +231,7 @@ OBJS_ESOLVER=esolver.o\
     esolver_ks.o\
     esolver_fp.o\
     esolver_ks_pw.o\
+    esolver_sdft_pw.o\
     esolver_ks_lcao.o\
     esolver_lj.o\
     esolver_dp.o\
@@ -367,6 +368,15 @@ pzt2s.o\
 pdtrsm.o\
 pzhtrsm.o\
 
+OBJS_SURCHEM=cal_epsilon.o\
+cal_pseudo.o\
+cal_totn.o\
+cal_vcav.o\
+cal_vel.o\
+corrected_energy.o\
+H_correction_pw.o\
+minimize_cg.o\
+
 PDIAG_MR_0=dcopy.o\
 dlae2.o\
 dlaebz.o\

source/Makefile.system

@@ -17,7 +17,6 @@ FFTW_LIB_DIR     = ${FFTW_DIR}/lib
 #FFTW_LIB_DIR     = $(MKLROOT)/lib/intel64
 FFTW_LIB         = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR}
 
-ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.11.002
 ELPA_LIB_DIR = ${ELPA_DIR}/lib
 # comment out by mohan 2021-02-06
 #ELPA_LIB     = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR}

source/Makefile.vars

@@ -3,13 +3,13 @@ CPLUSPLUS     = icpc
 CPLUSPLUS_MPI = mpiicpc
 
 LAPACK_DIR    = $(MKLROOT)
-# LAPACK_DIR   = /public/software/parallel_studio_xe_2019_update3/compilers_and_libraries_2019/linux/mkl
 
-FFTW_DIR      = /public/software/fftw-3.3.8
+FFTW_DIR      = /public/software/fftw_3.3.8
 
-ELPA_DIR      = /public/software/elpa-gitlab
+ELPA_DIR      = /public/software/elpa_21.05.002
+ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.05.002
 
-CEREAL_DIR    = /public/software/cereal-1.3.2
+CEREAL_DIR    = /public/software/cereal
 
 # LIBXC_DIR     = /public/software/libxc-5.0.0