Merge pull request #890 from deepmodeling/SDFT

Merge SDFT branch to develop branch.

Author: mohanchen

source/Makefile

@@ -18,6 +18,7 @@ VPATH=./src_global\
 :./module_deepks\
 :./module_xc\
 :./module_esolver\
+:./module_surchem\
 :./src_pw\
 :./src_lcao\
 :./src_ions\

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\

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
 

source/input.cpp

@@ -252,6 +252,8 @@ void Input::Default(void)
     printe = 100; // must > 0
     init_chg = "atomic";
     chg_extrap = "atomic"; // xiaohui modify 2015-02-01
+    out_freq_elec = 0;
+    out_freq_ion = 0;
     out_chg = 0;
     out_dm = 0;
 
@@ -932,6 +934,14 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, chg_extrap); // xiaohui modify 2015-02-01
         }
+        else if (strcmp("out_freq_elec", word) == 0)
+        {
+            read_value(ifs, out_freq_elec);
+        }
+        else if (strcmp("out_freq_ion", word) == 0)
+        {
+            read_value(ifs, out_freq_ion);
+        }
         else if (strcmp("out_chg", word) == 0)
         {
             read_value(ifs, out_chg);
@@ -1914,6 +1924,8 @@ void Input::Bcast()
     Parallel_Common::bcast_int(printe);
     Parallel_Common::bcast_string(init_chg);
     Parallel_Common::bcast_string(chg_extrap); // xiaohui modify 2015-02-01
+    Parallel_Common::bcast_int(out_freq_elec);
+    Parallel_Common::bcast_int(out_freq_ion);
     Parallel_Common::bcast_int(out_chg);
     Parallel_Common::bcast_int(out_dm);
 

source/input.h

@@ -197,7 +197,9 @@ class Input
     int mem_saver; // 1: save psi when nscf calculation.
 
     int printe; // mohan add 2011-03-16
-    int out_chg; // output charge density.
+    int out_freq_elec;  // the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged
+    int out_freq_ion;  // the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished
+    int out_chg; // output charge density. 0: no; 1: yes
     int out_dm; // output density matrix.
     int out_pot; // yes or no
     int out_wfc_pw; // 0: no; 1: txt; 2: dat

source/input_conv.cpp

@@ -423,6 +423,8 @@ void Input_Conv::Convert(void)
     //----------------------------------------------------------
     // wavefunction / charge / potential / (2/4)
     //----------------------------------------------------------
+    GlobalV::OUT_FREQ_ELEC = INPUT.out_freq_elec;
+    GlobalV::OUT_FREQ_ION = INPUT.out_freq_ion;
     GlobalC::pot.init_chg = INPUT.init_chg;
     GlobalC::pot.chg_extrap = INPUT.chg_extrap; // xiaohui modify 2015-02-01
     GlobalC::CHR.out_chg = INPUT.out_chg;

source/module_base/global_variable.cpp

@@ -43,6 +43,8 @@ double PRESS3 = 0.0;
 double PRESSURE = 0.0;
 std::string RELAX_METHOD = "bfgs";
 std::string OUT_LEVEL = "ie";
+int OUT_FREQ_ELEC = 0;
+int OUT_FREQ_ION = 0;
 int RELAX_NMAX = 20;
 int MD_NSTEP = 20;
 int SCF_NMAX = 50;

source/module_base/global_variable.h

@@ -44,6 +44,8 @@ extern double PRESS3;
 extern double PRESSURE;
 extern std::string RELAX_METHOD;
 extern std::string OUT_LEVEL;
+extern int OUT_FREQ_ELEC;
+extern int OUT_FREQ_ION;
 
 extern int RELAX_NMAX; // 8.3
 extern int SCF_NMAX; // 8.4

source/module_esolver/CMakeLists.txt

@@ -5,6 +5,7 @@ add_library(
     esolver_ks.cpp
     esolver_fp.cpp
     esolver_ks_pw.cpp
+    esolver_sdft_pw.cpp
     esolver_ks_lcao.cpp
     esolver_lj.cpp
     esolver_dp.cpp