Add files via upload

Author: ESROAMER

source/module_esolver/cal_edm_tddft.cpp

@@ -2,6 +2,7 @@
 
 #include "module_io/cal_r_overlap_R.h"
 #include "module_io/dipole_io.h"
+#include "module_io/rho_io.h"
 #include "module_io/td_current_io.h"
 #include "module_io/write_HS.h"
 #include "module_io/write_HS_R.h"
@@ -41,13 +42,16 @@ namespace ModuleESolver
 void ESolver_KS_LCAO_TDDFT::cal_edm_tddft()
 {
     // mohan add 2024-03-27
-    const int nlocal = PARAM.globalv.nlocal;
+    const int nlocal = GlobalV::NLOCAL;
     assert(nlocal >= 0);
 
     dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)
         ->get_DM()
         ->EDMK.resize(kv.get_nks());
     for (int ik = 0; ik < kv.get_nks(); ++ik) {
+
+        p_hamilt->updateHk(ik);
+
         std::complex<double>* tmp_dmk
             = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM()->get_DMK_pointer(ik);
 
@@ -146,11 +150,11 @@ void ESolver_KS_LCAO_TDDFT::cal_edm_tddft()
                 &nlocal,
                 &nlocal,
                 &one_float,
-                tmp_dmk,
+                Htmp,
                 &one_int,
                 &one_int,
                 this->pv.desc,
-                Htmp,
+                Sinv,
                 &one_int,
                 &one_int,
                 this->pv.desc,
@@ -160,7 +164,7 @@ void ESolver_KS_LCAO_TDDFT::cal_edm_tddft()
                 &one_int,
                 this->pv.desc);
 
-        pzgemm_(&N_char,
+        pzgemm_(&T_char,
                 &N_char,
                 &nlocal,
                 &nlocal,
@@ -170,7 +174,7 @@ void ESolver_KS_LCAO_TDDFT::cal_edm_tddft()
                 &one_int,
                 &one_int,
                 this->pv.desc,
-                Sinv,
+                tmp_dmk,
                 &one_int,
                 &one_int,
                 this->pv.desc,
@@ -201,16 +205,16 @@ void ESolver_KS_LCAO_TDDFT::cal_edm_tddft()
                 this->pv.desc);
 
         pzgemm_(&N_char,
-                &N_char,
+                &T_char,
                 &nlocal,
                 &nlocal,
                 &nlocal,
                 &one_float,
-                tmp3,
+                tmp_dmk,
                 &one_int,
                 &one_int,
                 this->pv.desc,
-                tmp_dmk,
+                tmp3,
                 &one_int,
                 &one_int,
                 this->pv.desc,