From 4bf23f6a749c59d79806f71d805a1cc566b7a7d9 Mon Sep 17 00:00:00 2001 From: lyb9812 <88070104+lyb9812@users.noreply.github.com> Date: Tue, 25 Jul 2023 15:37:47 +0800 Subject: [PATCH] Fix : update code for S(t+dt/2) (#2753) * update code for S(t+dt/2) and fix restart * update autotest * update autotest --- .../module_esolver/esolver_ks_lcao_tddft.cpp | 22 +++++++++- source/module_esolver/esolver_ks_lcao_tddft.h | 1 + .../module_tddft/evolve_elec.cpp | 3 ++ .../module_tddft/evolve_elec.h | 1 + .../module_tddft/evolve_psi.cpp | 3 +- .../module_tddft/evolve_psi.h | 1 + .../module_tddft/middle_hamilt.cpp | 3 ++ .../module_tddft/middle_hamilt.h | 2 + .../module_tddft/test/middle_hamilt_test.cpp | 44 ++++++++++++++++++- tests/integrate/601_NO_TDDFT_CO/result.ref | 10 ++--- .../integrate/601_NO_TDDFT_CO_occ/result.ref | 10 ++--- tests/integrate/601_NO_TDDFT_H2/result.ref | 10 ++--- .../integrate/601_NO_TDDFT_H2_etrs/result.ref | 4 +- .../601_NO_TDDFT_H2_kpoint/result.ref | 10 ++--- .../601_NO_TDDFT_H2_len_gauss/result.ref | 10 ++--- .../601_NO_TDDFT_H2_len_gauss_dire/result.ref | 10 ++--- .../601_NO_TDDFT_H2_len_heavi/result.ref | 10 ++--- .../601_NO_TDDFT_H2_len_hhg/result.ref | 10 ++--- .../601_NO_TDDFT_H2_len_trape/result.ref | 10 ++--- .../601_NO_TDDFT_H2_len_trigo/result.ref | 10 ++--- .../601_NO_TDDFT_H2_oldedm/result.ref | 10 ++--- .../601_NO_TDDFT_H2_restart/restart/kpoints | 6 +++ .../601_NO_TDDFT_H2_restart/result.ref | 12 ++--- .../601_NO_TDDFT_H2_taylor/result.ref | 10 ++--- tests/integrate/601_NO_TDDFT_O3/result.ref | 10 ++--- .../601_NO_TDDFT_graphene_kpoint/result.ref | 10 ++--- 26 files changed, 162 insertions(+), 80 deletions(-) create mode 100644 tests/integrate/601_NO_TDDFT_H2_restart/restart/kpoints diff --git a/source/module_esolver/esolver_ks_lcao_tddft.cpp b/source/module_esolver/esolver_ks_lcao_tddft.cpp index c203b9984b..7efb39bb85 100644 --- a/source/module_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/module_esolver/esolver_ks_lcao_tddft.cpp @@ -49,6 +49,14 @@ ESolver_KS_LCAO_TDDFT::~ESolver_KS_LCAO_TDDFT() } delete Hk_laststep; } + if (Sk_laststep != nullptr) + { + for (int ik = 0; ik < kv.nks; ++ik) + { + delete Sk_laststep[ik]; + } + delete Sk_laststep; + } } void ESolver_KS_LCAO_TDDFT::Init(Input& inp, UnitCell& ucell) @@ -131,6 +139,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(int istep, int iter, double ethr) this->psi, this->psi_laststep, this->Hk_laststep, + this->Sk_laststep, this->pelec_td->ekb, td_htype, INPUT.propagator, @@ -149,6 +158,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(int istep, int iter, double ethr) this->psi, this->psi_laststep, this->Hk_laststep, + this->Sk_laststep, this->pelec_td->ekb, td_htype, INPUT.propagator, @@ -335,6 +345,15 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter) ModuleBase::GlobalFunc::ZEROS(Hk_laststep[ik], this->LOC.ParaV->nloc); } } + if (this->Sk_laststep == nullptr) + { + this->Sk_laststep = new std::complex*[kv.nks]; + for (int ik = 0; ik < kv.nks; ++ik) + { + this->Sk_laststep[ik] = new std::complex[this->LOC.ParaV->nloc]; + ModuleBase::GlobalFunc::ZEROS(Sk_laststep[ik], this->LOC.ParaV->nloc); + } + } } for (int ik = 0; ik < kv.nks; ++ik) @@ -352,11 +371,12 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter) hamilt::MatrixBlock> h_mat, s_mat; this->p_hamilt->matrix(h_mat, s_mat); BlasConnector::copy(this->LOC.ParaV->nloc, h_mat.p, 1, Hk_laststep[ik], 1); + BlasConnector::copy(this->LOC.ParaV->nloc, s_mat.p, 1, Sk_laststep[ik], 1); } } // calculate energy density matrix for tddft - if (istep > 1 && module_tddft::Evolve_elec::td_edm == 0) + if (istep >= (wf.init_wfc == "file" ? 0 : 2) && module_tddft::Evolve_elec::td_edm == 0) this->cal_edm_tddft(); } diff --git a/source/module_esolver/esolver_ks_lcao_tddft.h b/source/module_esolver/esolver_ks_lcao_tddft.h index 5121a2b224..3a992adbe2 100644 --- a/source/module_esolver/esolver_ks_lcao_tddft.h +++ b/source/module_esolver/esolver_ks_lcao_tddft.h @@ -23,6 +23,7 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO psi::Psi>* psi_laststep = nullptr; std::complex** Hk_laststep = nullptr; + std::complex** Sk_laststep = nullptr; //same as pelec elecstate::ElecStateLCAO_TDDFT* pelec_td = nullptr; int td_htype = 1; diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp b/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp index d4139ba6a6..845818ee1d 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp +++ b/source/module_hamilt_lcao/module_tddft/evolve_elec.cpp @@ -30,6 +30,7 @@ void Evolve_elec::solve_psi(const int& istep, psi::Psi>* psi, psi::Psi>* psi_laststep, std::complex** Hk_laststep, + std::complex** Sk_laststep, ModuleBase::matrix& ekb, int htype, int propagator, @@ -54,6 +55,7 @@ void Evolve_elec::solve_psi(const int& istep, psi[0].get_pointer(), psi_laststep[0].get_pointer(), nullptr, + nullptr, &(ekb(ik, 0)), htype, propagator); @@ -67,6 +69,7 @@ void Evolve_elec::solve_psi(const int& istep, psi[0].get_pointer(), psi_laststep[0].get_pointer(), Hk_laststep[ik], + Sk_laststep[ik], &(ekb(ik, 0)), htype, propagator); diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.h b/source/module_hamilt_lcao/module_tddft/evolve_elec.h index 03bb49e078..b86a4f0f8b 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_elec.h +++ b/source/module_hamilt_lcao/module_tddft/evolve_elec.h @@ -47,6 +47,7 @@ class Evolve_elec psi::Psi>* psi, psi::Psi>* psi_laststep, std::complex** Hk_laststep, + std::complex** Sk_laststep, ModuleBase::matrix& ekb, int htype, int propagator, diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp b/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp index c30f9891c7..49594dd7ae 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp +++ b/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp @@ -22,6 +22,7 @@ void evolve_psi(const int nband, std::complex* psi_k, std::complex* psi_k_laststep, std::complex* H_laststep, + std::complex* S_laststep, double* ekb, int htype, int propagator) @@ -58,7 +59,7 @@ void evolve_psi(const int nband, /// @output Htmp if (htype == 1 && propagator != 2) { - half_Hmatrix(pv, nband, nlocal, Htmp, H_laststep, print_matrix); + half_Hmatrix(pv, nband, nlocal, Htmp, Stmp, H_laststep, S_laststep, print_matrix); } // (2)->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.h b/source/module_hamilt_lcao/module_tddft/evolve_psi.h index e905b837a5..1890890257 100644 --- a/source/module_hamilt_lcao/module_tddft/evolve_psi.h +++ b/source/module_hamilt_lcao/module_tddft/evolve_psi.h @@ -18,6 +18,7 @@ void evolve_psi(const int nband, std::complex* psi_k, std::complex* psi_k_laststep, std::complex* H_laststep, + std::complex* S_laststep, double* ekb, int htype, int propagator); diff --git a/source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp b/source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp index 72ed8b68e0..b53ae51bdc 100644 --- a/source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp +++ b/source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp @@ -14,7 +14,9 @@ void half_Hmatrix(const Parallel_Orbitals* pv, const int nband, const int nlocal, std::complex* Htmp, + std::complex* Stmp, const std::complex* H_laststep, + const std::complex* S_laststep, const int print_matrix) { if (print_matrix) @@ -48,6 +50,7 @@ void half_Hmatrix(const Parallel_Orbitals* pv, std::complex alpha = {0.5, 0.0}; std::complex beta = {0.5, 0.0}; ScalapackConnector::geadd('N', nlocal, nlocal, alpha, H_laststep, 1, 1, pv->desc, beta, Htmp, 1, 1, pv->desc); + ScalapackConnector::geadd('N', nlocal, nlocal, alpha, S_laststep, 1, 1, pv->desc, beta, Stmp, 1, 1, pv->desc); if (print_matrix) { diff --git a/source/module_hamilt_lcao/module_tddft/middle_hamilt.h b/source/module_hamilt_lcao/module_tddft/middle_hamilt.h index 6f6da7e8f8..5e35f3bfa6 100644 --- a/source/module_hamilt_lcao/module_tddft/middle_hamilt.h +++ b/source/module_hamilt_lcao/module_tddft/middle_hamilt.h @@ -26,7 +26,9 @@ void half_Hmatrix(const Parallel_Orbitals* pv, const int nband, const int nlocal, std::complex* Htmp, + std::complex* Stmp, const std::complex* H_laststep, + const std::complex* S_laststep, const int print_matrix); #endif } // namespace module_tddft diff --git a/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp b/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp index fe2adc8540..66ec032148 100644 --- a/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp +++ b/source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp @@ -31,6 +31,8 @@ TEST(MiddleHamiltTest, testMiddleHamilt) { std::complex* Htmp; std::complex* Hlaststep; + std::complex* Stmp; + std::complex* Slaststep; int nband = 3; int nlocal = 4; bool print_matrix = false; @@ -49,6 +51,8 @@ TEST(MiddleHamiltTest, testMiddleHamilt) // Initialize data Htmp = new std::complex[nlocal * nlocal]; Hlaststep = new std::complex[nlocal * nlocal]; + Stmp = new std::complex[nlocal * nlocal]; + Slaststep = new std::complex[nlocal * nlocal]; for (int i = 0; i < nlocal; ++i) { @@ -58,16 +62,19 @@ TEST(MiddleHamiltTest, testMiddleHamilt) { Htmp[i * nlocal + j] = std::complex(1.0, 0.0); Hlaststep[i * nlocal + j] = std::complex(1.0 + 0.2 * (i * nlocal + j), 0.0); + Stmp[i * nlocal + j] = std::complex(1.0, 0.0); + Slaststep[i * nlocal + j] = std::complex(1.0 + 0.2 * (i * nlocal + j), 0.0); } else { Hlaststep[i * nlocal + j] = std::complex(0.2 * (i * nlocal + j), 0.0); + Slaststep[i * nlocal + j] = std::complex(0.2 * (i * nlocal + j), 0.0); } } } // Call the function - module_tddft::half_Hmatrix(pv, nband, nlocal, Htmp, Hlaststep, print_matrix); + module_tddft::half_Hmatrix(pv, nband, nlocal, Htmp, Stmp, Hlaststep, Slaststep, print_matrix); // Check the results EXPECT_NEAR(Htmp[0].real(), 1.0, doublethreshold); @@ -103,6 +110,41 @@ TEST(MiddleHamiltTest, testMiddleHamilt) EXPECT_NEAR(Htmp[15].real(), 2.5, doublethreshold); EXPECT_NEAR(Htmp[15].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[0].real(), 1.0, doublethreshold); + EXPECT_NEAR(Stmp[0].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[1].real(), 0.1, doublethreshold); + EXPECT_NEAR(Stmp[1].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[2].real(), 0.2, doublethreshold); + EXPECT_NEAR(Stmp[2].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[3].real(), 0.3, doublethreshold); + EXPECT_NEAR(Stmp[3].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[4].real(), 0.4, doublethreshold); + EXPECT_NEAR(Stmp[4].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[5].real(), 1.5, doublethreshold); + EXPECT_NEAR(Stmp[5].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[6].real(), 0.6, doublethreshold); + EXPECT_NEAR(Stmp[6].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[7].real(), 0.7, doublethreshold); + EXPECT_NEAR(Stmp[7].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[8].real(), 0.8, doublethreshold); + EXPECT_NEAR(Stmp[8].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[9].real(), 0.9, doublethreshold); + EXPECT_NEAR(Stmp[9].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[10].real(), 2.0, doublethreshold); + EXPECT_NEAR(Stmp[10].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[11].real(), 1.1, doublethreshold); + EXPECT_NEAR(Stmp[11].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[12].real(), 1.2, doublethreshold); + EXPECT_NEAR(Stmp[12].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[13].real(), 1.3, doublethreshold); + EXPECT_NEAR(Stmp[13].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[14].real(), 1.4, doublethreshold); + EXPECT_NEAR(Stmp[14].imag(), 0.0, doublethreshold); + EXPECT_NEAR(Stmp[15].real(), 2.5, doublethreshold); + EXPECT_NEAR(Stmp[15].imag(), 0.0, doublethreshold); + delete[] Htmp; delete[] Hlaststep; + delete[] Stmp; + delete[] Slaststep; } diff --git a/tests/integrate/601_NO_TDDFT_CO/result.ref b/tests/integrate/601_NO_TDDFT_CO/result.ref index 4e091bf960..26bcae43e7 100644 --- a/tests/integrate/601_NO_TDDFT_CO/result.ref +++ b/tests/integrate/601_NO_TDDFT_CO/result.ref @@ -1,5 +1,5 @@ -etotref -602.9324267719877 -etotperatomref -301.4662133860 -totalforceref 14.600956 -totalstressref 26.941295 -totaltimeref +7.2570 +etotref -602.9325118915726 +etotperatomref -301.4662559458 +totalforceref 14.587060 +totalstressref 26.916557 +totaltimeref +9.1941 diff --git a/tests/integrate/601_NO_TDDFT_CO_occ/result.ref b/tests/integrate/601_NO_TDDFT_CO_occ/result.ref index 8cc9792b73..fe06f6c670 100644 --- a/tests/integrate/601_NO_TDDFT_CO_occ/result.ref +++ b/tests/integrate/601_NO_TDDFT_CO_occ/result.ref @@ -1,5 +1,5 @@ -etotref -602.9324267719870 -etotperatomref -301.4662133860 -totalforceref 14.600956 -totalstressref 26.944193 -totaltimeref +7.2778 +etotref -602.9325118915675 +etotperatomref -301.4662559458 +totalforceref 14.587060 +totalstressref 26.917979 +totaltimeref +9.2693 diff --git a/tests/integrate/601_NO_TDDFT_H2/result.ref b/tests/integrate/601_NO_TDDFT_H2/result.ref index e004ff740e..fbe168b539 100644 --- a/tests/integrate/601_NO_TDDFT_H2/result.ref +++ b/tests/integrate/601_NO_TDDFT_H2/result.ref @@ -1,5 +1,5 @@ -etotref -18.11864981293731 -etotperatomref -9.0593249065 -totalforceref 44.341410 -totalstressref 78.497930 -totaltimeref +3.9683 +etotref -18.12265885794639 +etotperatomref -9.0613294290 +totalforceref 44.286294 +totalstressref 78.574455 +totaltimeref +5.8103 diff --git a/tests/integrate/601_NO_TDDFT_H2_etrs/result.ref b/tests/integrate/601_NO_TDDFT_H2_etrs/result.ref index c739b9afc4..77f9cc70da 100644 --- a/tests/integrate/601_NO_TDDFT_H2_etrs/result.ref +++ b/tests/integrate/601_NO_TDDFT_H2_etrs/result.ref @@ -1,5 +1,5 @@ -etotref -18.03711173613717 +etotref -18.03711173613713 etotperatomref -9.0185558681 totalforceref 47.878136 totalstressref 84.826734 -totaltimeref +3.8888 +totaltimeref +5.7771 diff --git a/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref b/tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref index 4c41f579eb..f236a32de0 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 -18.11805148765627 -etotperatomref -9.0590257438 -totalforceref 44.379294 -totalstressref 78.642667 -totaltimeref +3.9332 +etotref -18.12206279865324 +etotperatomref -9.0610313993 +totalforceref 44.324152 +totalstressref 78.718996 +totaltimeref +5.7482 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 e1fdbda5d2..99c6f2f847 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 -31.36573200236431 -etotperatomref -15.6828660012 -totalforceref 0.553188 -totalstressref 5.401078 -totaltimeref +3.9278 +etotref -31.37136608859633 +etotperatomref -15.6856830443 +totalforceref 0.564312 +totalstressref 5.491632 +totaltimeref +5.8870 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 09da282a5e..b235a0b2d6 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 -31.36561540267921 -etotperatomref -15.6828077013 -totalforceref 0.551808 -totalstressref 5.401785 -totaltimeref +4.1191 +etotref -31.37124890787322 +etotperatomref -15.6856244539 +totalforceref 0.562932 +totalstressref 5.492325 +totaltimeref +5.9820 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 e27d8ef784..318faf3043 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 -38.85116687166003 -etotperatomref -19.4255834358 -totalforceref 0.541042 -totalstressref 77.414057 -totaltimeref +3.9307 +etotref -38.85887113911118 +etotperatomref -19.4294355696 +totalforceref 0.554778 +totalstressref 77.526154 +totaltimeref +5.8598 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 c565a3407b..690e9bcac1 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 -82.60939739426242 -etotperatomref -41.3046986971 -totalforceref 0.725730 -totalstressref 501.148069 -totaltimeref +3.9894 +etotref -82.62918679042025 +etotperatomref -41.3145933952 +totalforceref 0.737814 +totalstressref 501.354693 +totaltimeref +5.7690 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 efd0971095..52128daf8a 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 -30.92097376654489 -etotperatomref -15.4604868833 -totalforceref 0.553928 -totalstressref 1.126626 -totaltimeref +3.6563 +etotref -30.92648470928617 +etotperatomref -15.4632423546 +totalforceref 0.564638 +totalstressref 1.215697 +totaltimeref +5.5098 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 4533830a4d..a260f6e81e 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 -30.91150736235756 -etotperatomref -15.4557536812 -totalforceref 0.553934 -totalstressref 1.035650 -totaltimeref +3.6851 +etotref -30.91701568663496 +etotperatomref -15.4585078433 +totalforceref 0.564638 +totalstressref 1.124692 +totaltimeref +5.5228 diff --git a/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref b/tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref index a986219151..b9a7b7a197 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 -18.11805148765627 -etotperatomref -9.0590257438 -totalforceref 44.379294 -totalstressref 78.642667 -totaltimeref +3.8941 +etotref -18.12206279865324 +etotperatomref -9.0610313993 +totalforceref 44.324152 +totalstressref 78.718996 +totaltimeref +5.7885 diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/restart/kpoints b/tests/integrate/601_NO_TDDFT_H2_restart/restart/kpoints new file mode 100644 index 0000000000..3d507b9583 --- /dev/null +++ b/tests/integrate/601_NO_TDDFT_H2_restart/restart/kpoints @@ -0,0 +1,6 @@ + nkstot now = 1 + KPT DirectX DirectY DirectZ Weight + 1 0 0 0 1 + nkstot = 1 ibzkpt + KPT DirectX DirectY DirectZ IBZ DirectX DirectY DirectZ + 1 0 0 0 1 0 0 0 diff --git a/tests/integrate/601_NO_TDDFT_H2_restart/result.ref b/tests/integrate/601_NO_TDDFT_H2_restart/result.ref index afaada30e0..e5b428903c 100644 --- a/tests/integrate/601_NO_TDDFT_H2_restart/result.ref +++ b/tests/integrate/601_NO_TDDFT_H2_restart/result.ref @@ -1,5 +1,7 @@ -etotref -18.06686250309962 -etotperatomref -9.0334312515 -totalforceref 35.297146 -totalstressref 62.655472 -totaltimeref +8.2247 +etotref -18.06281562534108 +etotperatomref -9.0314078127 +totalforceref 35.324092 +totalstressref 62.632014 +totaltimeref +6.1024 ++6.2997 ++6.2593 diff --git a/tests/integrate/601_NO_TDDFT_H2_taylor/result.ref b/tests/integrate/601_NO_TDDFT_H2_taylor/result.ref index a6d0fcd531..71c36c87f9 100644 --- a/tests/integrate/601_NO_TDDFT_H2_taylor/result.ref +++ b/tests/integrate/601_NO_TDDFT_H2_taylor/result.ref @@ -1,5 +1,5 @@ -etotref -17.65560405098635 -etotperatomref -8.8278020255 -totalforceref 26.351130 -totalstressref 46.577654 -totaltimeref +4.0140 +etotref -17.66950569471270 +etotperatomref -8.8347528474 +totalforceref 26.535042 +totalstressref 47.003244 +totaltimeref +5.8190 diff --git a/tests/integrate/601_NO_TDDFT_O3/result.ref b/tests/integrate/601_NO_TDDFT_O3/result.ref index ecbf49bf79..94a0cfb56d 100644 --- a/tests/integrate/601_NO_TDDFT_O3/result.ref +++ b/tests/integrate/601_NO_TDDFT_O3/result.ref @@ -1,5 +1,5 @@ -etotref -1335.908108681581 -etotperatomref -445.3027028939 -totalforceref 11.460530 -totalstressref 49.365672 -totaltimeref +7.5885 +etotref -1335.908056215910 +etotperatomref -445.3026854053 +totalforceref 11.469230 +totalstressref 49.387333 +totaltimeref +9.5923 diff --git a/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref b/tests/integrate/601_NO_TDDFT_graphene_kpoint/result.ref index bc0a8dc3eb..8610972ccd 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 -321.2175515031428 -etotperatomref -107.0725171677 -totalforceref 13.752222 -totalstressref 1804.951839 -totaltimeref +34.350 +etotref -321.2200157981799 +etotperatomref -107.0733385994 +totalforceref 13.782856 +totalstressref 1806.770094 +totaltimeref +33.946