fix input_conv

Author: ESROAMER

docs/advanced/input_files/input-main.md

@@ -1730,7 +1730,7 @@ These variables are used to control the output of properties.
 
 - **Type**: Integer
 - **Availability**: Numerical atomic orbital basis
-- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k(optional)}{k-point index}{g(optional)}{geometry index1}{_nao} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. In addition, if 'gamma_only' is set to 0, then the optinoal k-point sampling index appears with the k-point index attached to the electronic wave function file names. Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optional 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the wave functions accumulate during ionic steps.
+- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k(optional)}{k-point index}{g(optional)}{geometry index1}{_nao} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. In addition, if 'gamma_only' is set to 0, then the optinoal k-point sampling index appears with the k-point index attached to the electronic wave function file names. Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optional 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the wave functions accumulate during ionic steps. If the out_app_flag is set to false, a new folder named WFC will be created, and the wave function files will be saved into it.
   - 0: no output
   - 1: (txt format) 
     - gamma-only: `wfs1_nao.txt` or `wfs2_nao.txt`, ...;

source/source_io/input_conv.cpp

@@ -298,7 +298,12 @@ void Input_Conv::Convert()
         if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0"
             || dft_functional_lower == "hse"
             || dft_functional_lower == "opt_orb"
-            || dft_functional_lower == "scan0") {
+            || dft_functional_lower == "scan0"
+            || dft_functional_lower == "lc_pbe"
+            || dft_functional_lower == "lc_wpbe" 
+            || dft_functional_lower == "lrc_wpbe"
+            || dft_functional_lower == "lrc_wpbeh"
+            || dft_functional_lower == "cam_pbeh") {
             GlobalC::restart.info_load.load_charge = true;
             GlobalC::restart.info_load.load_H = true;
         }
@@ -323,10 +328,15 @@ void Input_Conv::Convert()
                    dft_functional_lower.begin(),
                    tolower);
     if (dft_functional_lower == "hf"
-     || dft_functional_lower == "pbe0" || dft_functional_lower == "b3lyp" || dft_functional_lower == "hse"
-     || dft_functional_lower == "scan0"
-     || dft_functional_lower == "muller" || dft_functional_lower == "power"
-     || dft_functional_lower == "cwp22" || dft_functional_lower == "wp22")
+    || dft_functional_lower == "pbe0" || dft_functional_lower == "b3lyp" || dft_functional_lower == "hse"
+    || dft_functional_lower == "scan0"
+    || dft_functional_lower == "muller" || dft_functional_lower == "power"
+    || dft_functional_lower == "cwp22" || dft_functional_lower == "wp22" 
+    || dft_functional_lower == "lc_pbe"
+    || dft_functional_lower == "lc_wpbe" 
+    || dft_functional_lower == "lrc_wpbe"
+    || dft_functional_lower == "lrc_wpbeh"
+    || dft_functional_lower == "cam_pbeh")
     {
         GlobalC::exx_info.info_global.cal_exx = true;
 
@@ -356,9 +366,9 @@ void Input_Conv::Convert()
                 GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Fock].resize(fock_alpha.size());
                 for(std::size_t i=0; i<fock_alpha.size(); ++i)
                 {
-                    GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Fock][i] = {{
+                    GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Fock] = {{
                         {"alpha", ModuleBase::GlobalFunc::TO_STRING(fock_alpha[i])},
-                        {"Rcut_type", "spencer"} }};
+                        {"singularity_correction", PARAM.inp.exx_singularity_correction} }};
                 }
             }
             else if(PARAM.inp.basis_type == "lcao_in_pw")
@@ -389,13 +399,16 @@ void Input_Conv::Convert()
         if(!erfc_alpha.empty())
         {
             assert(erfc_alpha.size() == PARAM.inp.exx_erfc_omega.size());
-            GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Erfc].resize(erfc_alpha.size());
-            for(std::size_t i=0; i<erfc_alpha.size(); ++i)
+            if(PARAM.inp.basis_type == "lcao")
             {
-                GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Erfc] = {{
-                    {"alpha", ModuleBase::GlobalFunc::TO_STRING(erfc_alpha[i])},
-                    {"omega", ModuleBase::GlobalFunc::TO_STRING(PARAM.inp.exx_erfc_omega[i])},
-                    {"Rcut_type", "limits"} }};
+                GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Erfc].resize(erfc_alpha.size());
+                for(std::size_t i=0; i<erfc_alpha.size(); ++i)
+                {
+                    GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Erfc] = {{
+                        {"alpha", ModuleBase::GlobalFunc::TO_STRING(erfc_alpha[i])},
+                        {"omega", ModuleBase::GlobalFunc::TO_STRING(PARAM.inp.exx_erfc_omega[i])},
+                        {"singularity_correction", PARAM.inp.exx_singularity_correction} }};
+                }
             }
         }
     }