Fix cal_edm_tddft (#5396)

* Add files via upload

* Update cal_edm_tddft.cpp

* Update result.ref

* Fix wrong parameters in integrate test

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

* Update result.ref

Author: ESROAMER

source/module_esolver/cal_edm_tddft.cpp

@@ -48,6 +48,9 @@ void ESolver_KS_LCAO_TDDFT::cal_edm_tddft()
         ->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 +149,11 @@ 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 +163,7 @@ 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 +173,7 @@ 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 +204,16 @@ 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,

tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref

@@ -1,5 +1,5 @@
 etotref -18.05466171990316
 etotperatomref -9.0273308600
-totalforceref 44.887962
-totalstressref 79.547659
+totalforceref 44.85505600
+totalstressref 79.48569300
 totaltimeref 1.51

tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref

@@ -1,5 +1,5 @@
 etotref -30.45477750879012
 etotperatomref -15.2273887544
-totalforceref 0.574814
+totalforceref 0.57576800
 totalstressref 4.287440
 totaltimeref 1.57

tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref

@@ -1,5 +1,5 @@
 etotref -30.45466274119030
 etotperatomref -15.2273313706
-totalforceref 0.573436
+totalforceref 0.57439400
 totalstressref 4.285714
 totaltimeref 1.55

tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref

@@ -1,5 +1,5 @@
 etotref -22.97718184915547
 etotperatomref -11.4885909246
-totalforceref 0.564908
+totalforceref 0.56587600
 totalstressref 76.073961
 totaltimeref 1.56

tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref

@@ -1,5 +1,5 @@
 etotref 20.38731422853930
 etotperatomref 10.1936571143
-totalforceref 0.738256
+totalforceref 0.73949000
 totalstressref 489.377111
 totaltimeref 1.56

tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref

@@ -1,5 +1,5 @@
 etotref -30.89965242483882
 etotperatomref -15.4498262124
-totalforceref 0.574662
-totalstressref 1.034216
+totalforceref 0.57561800
+totalstressref 1.03619000
 totaltimeref 1.44

tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref

@@ -1,5 +1,5 @@
 etotref -30.90912142263002
 etotperatomref -15.4545607113
-totalforceref 0.574662
-totalstressref 1.108904
+totalforceref 0.57561800
+totalstressref 1.11089700
 totaltimeref 1.43

tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT

@@ -32,4 +32,4 @@ md_dt			0.05
 init_vel                1
 ocp			1
 ocp_set			1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0	
-td_edm			0
+td_edm			1

tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref

@@ -1,5 +1,5 @@
 etotref -18.05466171990316
 etotperatomref -9.0273308600
-totalforceref 44.887962
-totalstressref 79.547659
+totalforceref 43.10812600
+totalstressref 76.35413900
 totaltimeref 1.53