diff --git a/source/module_esolver/cal_edm_tddft.cpp b/source/module_esolver/cal_edm_tddft.cpp index c34eb219b3..a9cdd2c051 100644 --- a/source/module_esolver/cal_edm_tddft.cpp +++ b/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* tmp_dmk = dynamic_cast>*>(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, diff --git a/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref b/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref index 179e280c02..acec3055ca 100644 --- a/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref index fddba87a4f..9b4c7051c2 100644 --- a/tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref index 5d2e57b6ef..ed14fa024d 100644 --- a/tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref index de8d31b7db..7fe9afe5ac 100644 --- a/tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref index 70aa5fdf09..6e676b2f56 100644 --- a/tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref index b8cbe20aa0..264acd99d0 100644 --- a/tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref b/tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref index b0cdd8ce31..6948429d12 100644 --- a/tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT b/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT index cbda64819e..87fdb4d208 100755 --- a/tests/integrate/601_NO_TDDFT_H2_oldedm/INPUT +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref b/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref index aa47e7d5a2..e8e3d2d48c 100644 --- a/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref +++ b/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 diff --git a/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref b/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref index c19b78e3c8..a7467a26cc 100644 --- a/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref +++ b/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref @@ -1,5 +1,5 @@ etotref -321.2089497177532 etotperatomref -107.0696499059 -totalforceref 14.639754 -totalstressref 1803.570000 +totalforceref 2.10083100 +totalstressref 198.29401300 totaltimeref 14.01