Feature: Add deepks_out_base to support simultaneous output of numpy files of base and target functionals

docs/advanced/input_files/input-main.md

@@ -191,6 +191,7 @@
   - [DeePKS](#deepks)
     - [deepks\_out\_labels](#deepks_out_labels)
     - [deepks\_out\_freq\_elec](#deepks_out_freq_elec)
+    - [deepks\_out\_base](#deepks_out_base)
     - [deepks\_scf](#deepks_scf)
     - [deepks\_equiv](#deepks_equiv)
     - [deepks\_model](#deepks_model)
@@ -2173,6 +2174,13 @@ Warning: this function is not robust enough for the current version. Please try
 - **Description**: When `deepks_out_freq_elec` is greater than 0, print labels and descriptors for DeePKS in OUT.${suffix}/DeePKS_Labels_Elec per `deepks_out_freq_elec` electronic iterations, with suffix `_e*` to distinguish different steps. Often used with `deepks_out_labels` equals 1.
 - **Default**: 0
 
+### deepks_out_base
+
+- **Type**: String
+- **Availability**: Numerical atomic orbital basis and `deepks_out_freq_elec` is greater than 0
+- **Description**: Print labels and descriptors calculated by base functional ( determined by `deepks_out_base` ) and target functional ( determined by `dft_functional` ) for DeePKS in per `deepks_out_freq_elec` electronic iterations. The SCF process, labels and descriptors output of the target functional are all consistent with those when the target functional is used alone. The only additional output under this configuration is the labels of the base functional. Often used with `deepks_out_labels` equals 1.
+- **Default**: None
+
 ### deepks_scf
 
 - **Type**: Boolean

source/Makefile.Objects

@@ -275,6 +275,7 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       esolver_gets.o\
       lcao_others.o\
       esolver_dm2rho.o\
+      esolver_double_xc.o\
 
 OBJS_GINT=gint_old.o\
       gint_gamma_env.o\

source/source_esolver/CMakeLists.txt

@@ -22,6 +22,7 @@ if(ENABLE_LCAO)
       esolver_gets.cpp
       lcao_others.cpp
       esolver_dm2rho.cpp
+      esolver_double_xc.cpp
   )
 endif()
 

source/source_esolver/esolver.cpp

@@ -6,6 +6,7 @@
 #include "source_io/module_parameter/parameter.h"
 #ifdef __LCAO
 #include "esolver_dm2rho.h"
+#include "esolver_double_xc.h"
 #include "esolver_gets.h"
 #include "esolver_ks_lcao.h"
 #include "esolver_ks_lcao_tddft.h"
@@ -197,14 +198,25 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
         }
         if (PARAM.globalv.gamma_only_local)
         {
-            return new ESolver_KS_LCAO<double, double>();
+            if (PARAM.inp.deepks_out_base != "none")
+            {
+                return new ESolver_DoubleXC<double, double>();
+            }
+            else
+            {
+                return new ESolver_KS_LCAO<double, double>();
+            }
         }
         else if (PARAM.inp.nspin < 4)
         {
             if (PARAM.inp.dm_to_rho)
             {
                 return new ESolver_DM2rho<std::complex<double>, double>();
             }
+            else if (PARAM.inp.deepks_out_base != "none")
+            {
+                return new ESolver_DoubleXC<std::complex<double>, double>();
+            }
             else
             {
                 return new ESolver_KS_LCAO<std::complex<double>, double>();
@@ -216,6 +228,10 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
             {
                 return new ESolver_DM2rho<std::complex<double>, std::complex<double>>();
             }
+            else if (PARAM.inp.deepks_out_base != "none")
+            {
+                return new ESolver_DoubleXC<std::complex<double>, std::complex<double>>();
+            }
             else
             {
                 return new ESolver_KS_LCAO<std::complex<double>, std::complex<double>>();