From 8e5e7285b4d195c7ce4c8a43459718276abe324a Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Thu, 11 Dec 2025 20:54:03 +0800 Subject: [PATCH 1/2] Update RT-TDDFT tests --- tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT | 4 +- tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT | 12 +- tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/05_NO_cur_TDDFT/README | 2 +- tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT | 4 +- tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT | 4 +- tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT | 4 +- tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT | 4 +- tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT | 4 +- tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/16_NO_vel_TDDFT/README | 2 +- tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT | 2 +- tests/05_rtTDDFT/17_NO_vel_TDDFT/README | 2 +- .../01_NO_KP_ocp_TDDFT_GPU/INPUT | 3 +- .../01_NO_KP_ocp_TDDFT_GPU/result.ref | 2 +- .../INPUT | 3 + .../KPT | 0 .../STRU | 0 .../result.ref | 5 +- .../wfk1g3_nao_mod.txt.ref | 104 ++++++++++++++++++ tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT | 1 + .../03_NO_CO_TDDFT_GPU/result.ref | 8 +- .../04_NO_CO_ocp_TDDFT_GPU/INPUT | 1 + .../04_NO_CO_ocp_TDDFT_GPU/result.ref | 8 +- .../15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT | 1 + .../15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README | 2 +- .../05_NO_cur_TDDFT_GPU/refcurrent_total.txt | 6 +- .../15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT | 1 + .../06_NO_dir_TDDFT_GPU/result.ref | 2 +- .../15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT | 3 +- .../07_NO_EDM_TDDFT_GPU/result.ref | 2 +- .../15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT | 1 + .../09_NO_HEAV_TDDFT_GPU/result.ref | 2 +- .../15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT | 3 +- .../10_NO_HHG_TDDFT_GPU/result.ref | 2 +- tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT | 1 + .../11_NO_O3_TDDFT_GPU/result.ref | 2 +- tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT | 3 +- .../15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT | 1 + .../14_NO_TRAP_TDDFT_GPU/result.ref | 2 +- .../15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT | 3 +- .../15_NO_TRI_TDDFT_GPU/result.ref | 2 +- .../15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT | 1 + .../15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README | 2 +- .../16_NO_vel_TDDFT_GPU/refcurrent_total.txt | 6 +- .../15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT | 1 + .../15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/README | 2 +- .../17_NO_vel_TDDFT_GPU/refcurrent_total.txt | 4 +- .../17_NO_vel_TDDFT_GPU/result.ref | 2 +- tests/15_rtTDDFT_GPU/CASES_GPU.txt | 2 +- 56 files changed, 188 insertions(+), 66 deletions(-) rename tests/15_rtTDDFT_GPU/{02_NO_CH_TDDFT_GPU => 02_NO_CH_OW_TDDFT_GPU}/INPUT (91%) rename tests/15_rtTDDFT_GPU/{02_NO_CH_TDDFT_GPU => 02_NO_CH_OW_TDDFT_GPU}/KPT (100%) rename tests/15_rtTDDFT_GPU/{02_NO_CH_TDDFT_GPU => 02_NO_CH_OW_TDDFT_GPU}/STRU (100%) rename tests/15_rtTDDFT_GPU/{02_NO_CH_TDDFT_GPU => 02_NO_CH_OW_TDDFT_GPU}/result.ref (54%) create mode 100644 tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref diff --git a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT index 673a3b581c..4b30472905 100644 --- a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -32,4 +32,4 @@ md_type nve md_dt 0.05 init_vel 1 ocp 1 -ocp_set 1*1 1*1 3*0 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT index 63e34a60ee..409769e15e 100644 --- a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT @@ -19,7 +19,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -31,8 +31,8 @@ stress_thr 1e-6 cal_force 1 force_thr_ev 1e-3 -md_type nve -md_dt 0.01 -init_vel 1 -out_wfc_lcao 1 -out_app_flag 0 +md_type nve +md_dt 0.01 +init_vel 1 +out_wfc_lcao 1 +out_app_flag 0 diff --git a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT index 22cbe3b7dc..103b14302e 100644 --- a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT +++ b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT index e5a908356c..9bae246c79 100644 --- a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT index cae0409438..772311f79d 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT @@ -15,7 +15,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 3 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/README b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README index 26c2f588bb..a90ee94200 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/README +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README @@ -1 +1 @@ -test TDDFT length-gauge current output for non-periodic system +Test RT-TDDFT length gauge current output for non-periodic system diff --git a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT index aefea252be..6b557db029 100644 --- a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT +++ b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT index 2ef3cb7c96..a3789e571b 100644 --- a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT +++ b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -32,5 +32,5 @@ md_type nve 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 +ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 td_edm 1 diff --git a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT index 51499b8a4e..1ed0cdb0a0 100644 --- a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT +++ b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT index 67adfbee74..819d3cd7ab 100644 --- a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT +++ b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT @@ -15,7 +15,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -39,7 +39,7 @@ td_tstart 1 td_tend 2 td_lcut1 0.05 td_lcut2 0.95 -td_gauss_freq 1.164656 0.029116 +td_gauss_freq 1.164656 0.029116 td_gauss_amp 2.0 5.0 td_gauss_phase 2*0.0 td_gauss_t0 2*0 diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT index 830da24edb..1477db7d45 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT @@ -17,7 +17,7 @@ basis_type lcao # out_chg 1 gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT index 679c171d33..65c9130837 100644 --- a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT +++ b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -36,4 +36,4 @@ md_dt 0.05 md_restart 1 init_vel 1 ocp 1 -ocp_set 1*1 1*1 3*0 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT index 64c81c8fc9..08f1068923 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT @@ -16,7 +16,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -34,4 +34,4 @@ md_type nve md_dt 0.05 init_vel 1 ocp 1 -ocp_set 1*1 1*1 3*0 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT index 8b3cc43a28..c027dfa708 100644 --- a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT +++ b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT @@ -15,7 +15,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT index 4e255477d6..dade0cce98 100644 --- a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT +++ b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT @@ -2,7 +2,7 @@ INPUT_PARAMETERS #Parameters (General) suffix autotest pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +orbital_dir ../../PP_ORB nbands 5 calculation md esolver_type tddft @@ -15,7 +15,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 2 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT index 7a258e2e94..c6e0b6632e 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT @@ -15,7 +15,7 @@ ks_solver scalapack_gvx basis_type lcao gamma_only 0 md_nstep 3 -estep_per_md 1 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/README b/tests/05_rtTDDFT/16_NO_vel_TDDFT/README index 127af73539..18c2e75edd 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/README +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/README @@ -1 +1 @@ -test TDDFT velocity-gauge output for non-periodic system +Test RT-TDDFT velocity gauge output for non-periodic system diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT index 9148d55634..0be1dc1a95 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT @@ -5,7 +5,7 @@ calculation md esolver_type tddft md_type nve md_nstep 2 -estep_per_md 1 +estep_per_md 1 md_dt 0.05 md_tfirst 0 diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/README b/tests/05_rtTDDFT/17_NO_vel_TDDFT/README index cf7f610eb0..3d074619ac 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/README +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/README @@ -1 +1 @@ -test TDDFT velocity gauge output for periodic system +Test RT-TDDFT velocity gauge output for periodic system diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT index dff6576bfb..e2caed33e6 100644 --- a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -32,4 +33,4 @@ md_type nve md_dt 0.05 init_vel 1 ocp 1 -ocp_set 1*1 1*1 3*0 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref index c513b14752..0c5a7f4b0e 100644 --- a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -18.06593168523523 +etotref -18.06593168523521 etotperatomref -9.0329658426 totalforceref 40.752890 totalstressref 72.113950 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT similarity index 91% rename from tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT rename to tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT index 80421d200c..ac6497739b 100644 --- a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT @@ -20,6 +20,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -34,3 +35,5 @@ force_thr_ev 1e-3 md_type nve md_dt 0.01 init_vel 1 +out_wfc_lcao 1 +out_app_flag 0 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/KPT similarity index 100% rename from tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/KPT rename to tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/KPT diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/STRU similarity index 100% rename from tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/STRU rename to tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/STRU diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref similarity index 54% rename from tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref rename to tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref index ded16345fe..64e2f2ae8f 100644 --- a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref @@ -1,5 +1,6 @@ -etotref -323.5398327660267 +etotref -323.5398327660280 etotperatomref -107.8466109220 totalforceref 19.450256 totalstressref 329.292627 -totaltimeref 2.06 +Compare_wfc_lcao_pass 0 +totaltimeref 2.08 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref new file mode 100644 index 0000000000..5ed19da4f9 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref @@ -0,0 +1,104 @@ +1 (index of k points) +0 0 0 +10 (number of bands) +31 (number of orbitals) +1 (band) +-1.61755584e+00 (Ry) +1.00000000e+00 (Occupations) +1.7973033228e-02 5.6365835155e-03 4.0292551523e-03 9.3613124647e-07 3.1049073715e-04 +4.4881324147e-01 6.1982212024e-02 2.1866639499e-03 5.3854752435e-05 1.3443886400e-02 +2.4004885492e-03 5.6446362484e-05 2.1372116215e-03 1.1018527223e-02 3.0207201941e-08 +3.4647693721e-05 2.2873348749e-03 1.7856076996e-05 4.7006748870e-01 4.4279989219e-02 +2.3897932195e-03 1.0152249673e-04 1.3497145623e-02 2.1842163251e-03 4.9876850598e-05 +2.2483079886e-03 8.2943956363e-03 5.4581218803e-08 2.2605006631e-05 2.5123017963e-03 +1.9513113148e-05 +2 (band) +-7.07747396e-01 (Ry) +1.00000000e+00 (Occupations) +2.0653072429e-01 1.2922034155e-03 5.5721322331e-03 7.2160303746e-07 1.1946461441e-04 +2.4049835276e-02 9.0533892005e-03 4.1353078277e-01 6.9010744273e-08 1.0850266122e-03 +8.5128606326e-03 2.6178316195e-06 2.3615553384e-03 6.7178999601e-03 6.4624310555e-06 +2.8515458235e-03 7.4052768556e-05 1.8573055905e-06 1.8685652776e-02 1.1546953779e-02 +4.1059371287e-01 1.0518947039e-05 2.0025618623e-03 5.0072529498e-03 4.5336636824e-06 +3.1909624844e-04 6.5641355509e-03 6.4650077421e-06 2.5762193433e-03 6.2135728577e-04 +2.3593124810e-07 +3 (band) +-4.79113246e-01 (Ry) +1.00000000e+00 (Occupations) +7.0949989237e-01 8.1390285943e-02 4.9575171275e-03 2.7504618329e-06 8.1835591429e-05 +5.7799204671e-02 3.6790251304e-03 2.2770658483e-01 2.2533967243e-05 7.3942524577e-03 +1.1242094504e-03 1.1736100212e-05 2.4009897873e-03 1.2402323127e-02 3.1370837973e-06 +5.0148798457e-04 2.4032930056e-04 3.7185915214e-07 4.8045592677e-02 8.0553442983e-03 +2.2283814985e-01 4.5776182772e-05 1.5502909712e-02 6.2832313743e-04 3.2578627130e-06 +2.8429788855e-03 1.2036482557e-02 4.3300276852e-06 2.8188339374e-04 1.5085617131e-03 +5.1181029768e-06 +4 (band) +-4.50651346e-01 (Ry) +1.00000000e+00 (Occupations) +1.3215965624e-02 7.3798641996e-04 1.2038973025e-03 1.7937550905e-06 6.7028378581e-04 +6.9718289138e-03 2.5739994415e-03 2.8137532816e-03 3.8119796372e-03 6.3187318495e-01 +3.1901058225e-04 8.0847071103e-04 1.2861262374e-01 3.1525406399e-03 6.1162723759e-06 +1.0276720894e-03 6.6002797230e-02 3.2862533094e-04 8.4196142496e-03 3.4694204484e-03 +2.9150739715e-03 4.0961852049e-03 6.7963857691e-01 2.1227695507e-04 6.8941250116e-04 +1.1232828913e-01 3.2277363043e-03 6.4199729130e-06 1.0253152403e-03 7.2324966855e-02 +3.6949273003e-04 +5 (band) +-4.29244383e-01 (Ry) +1.00000000e+00 (Occupations) +1.2546784263e-04 1.1549555323e-05 5.4861100875e-06 1.7618788451e-04 4.0258885017e-06 +2.4553679476e-05 1.3128486248e-05 2.6970170350e-05 6.3651768261e-01 3.8382457432e-03 +1.6118902935e-06 1.3046899203e-01 7.5113869585e-04 1.7036696317e-05 1.0434795778e-03 +6.3775793448e-06 4.0369713070e-04 5.5551262544e-02 1.4438094641e-04 7.4707587826e-05 +2.7467298158e-05 6.8689923238e-01 4.1429029353e-03 4.1973262045e-07 1.1228566368e-01 +6.6495939232e-04 1.4345339069e-05 1.0445406969e-03 6.1207392476e-06 4.4277257659e-04 +6.2664476162e-02 +6 (band) +4.03555951e-01 (Ry) +0.00000000e+00 (Occupations) +8.1683925769e-06 1.4722915207e-06 1.9948122052e-06 1.3200895008e-04 2.4021948885e-06 +2.4242079429e-04 1.6150496660e-06 6.9023730019e-06 9.7310837647e-01 7.7981683079e-03 +6.0647157972e-06 5.6610304955e-02 4.9202412347e-04 9.7624398044e-06 1.3864041088e-03 +1.0077421290e-05 1.1828407394e-03 1.6453337227e-01 2.3314812432e-04 1.7930229814e-05 +2.1137369530e-06 9.7075032389e-01 7.7723245275e-03 2.2152868719e-06 6.3595469597e-02 +5.5426047813e-04 6.1501583800e-06 1.3430510326e-03 9.4412376964e-06 1.2903623626e-03 +1.7669219433e-01 +7 (band) +4.29135221e-01 (Ry) +0.00000000e+00 (Occupations) +2.0483430953e-03 2.1290771690e-04 4.7751193802e-04 1.4707473235e-06 1.0462721745e-04 +9.8666649512e-02 1.1655949473e-02 8.5225424258e-04 7.7099091869e-03 9.9362720904e-01 +1.1296245859e-03 4.8817605249e-04 6.7644953642e-02 6.7149093710e-04 1.0840345166e-05 +1.2451690036e-03 1.5673285862e-01 1.3488300546e-03 9.5609188618e-02 1.6675102183e-02 +4.1262849603e-04 7.6976327316e-03 9.9115499004e-01 2.8451518740e-04 5.3136929190e-04 +7.4105703116e-02 2.4097974271e-03 1.0772646344e-05 1.2234030864e-03 1.6933164045e-01 +1.4384194040e-03 +8 (band) +4.92284914e-01 (Ry) +0.00000000e+00 (Occupations) +2.5847673924e-01 3.5257716671e-02 5.4429773382e-02 4.3001919268e-08 1.1703814288e-04 +2.5391739847e-01 3.0906462859e-01 1.0309388450e-01 1.5712488430e-05 1.6757312373e-02 +7.4477641576e-02 7.1409157814e-06 2.7625711336e-03 2.1035588378e-01 4.3173293094e-06 +6.4592574702e-04 1.0158460762e-03 3.3313116902e-05 1.5848502785e-01 3.3347675036e-01 +9.6591033633e-02 8.9410837584e-06 2.2780796705e-03 7.3586838421e-02 5.0767785523e-05 +3.0484527462e-03 2.0961786979e-01 5.5400550591e-06 5.4738032999e-04 2.0896375541e-03 +7.0185962671e-06 +9 (band) +7.32222369e-01 (Ry) +0.00000000e+00 (Occupations) +2.4578695350e-03 8.5843807140e-04 6.2468854349e-04 2.5395126951e-07 1.2683386927e-03 +2.2778058062e+00 3.7725419109e-01 4.7386829956e-02 2.8867590703e-04 3.8786144228e-02 +1.0678273189e-02 8.5392123886e-05 4.7205991655e-03 1.4010791076e-01 7.5925567125e-07 +1.1082943750e-04 7.8127831595e-03 5.1040821121e-05 2.2812710521e+00 3.7121246547e-01 +4.2697505218e-02 3.5566666679e-04 3.9610957533e-02 1.5859332778e-02 1.6142457000e-04 +5.7494172987e-03 1.3199569563e-01 6.0546882772e-07 1.5523585585e-04 8.4274708110e-03 +5.9663287292e-05 +10 (band) +9.17560598e-01 (Ry) +0.00000000e+00 (Occupations) +1.4605760895e-02 3.2672341171e-03 3.5046933774e-03 3.2981741935e-07 1.4169970771e-03 +6.0584781494e-02 1.2710680005e-02 1.4913804403e+00 7.1951578087e-06 2.9200959258e-03 +3.1644331888e-01 2.5015543231e-06 1.5440221499e-03 5.6773360365e-03 9.5832726527e-07 +3.3827355085e-03 3.7440570824e-04 8.0049775928e-07 6.2704352743e-02 3.8212494469e-03 +1.4740759426e+00 1.0482135474e-05 3.1784866569e-03 3.4460812261e-01 6.4696964585e-06 +1.4877818341e-03 1.8027792019e-03 7.7708899765e-08 2.5473307995e-03 3.9643734513e-04 +1.7671374051e-06 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT index 9a2bf58c77..605e4fa191 100644 --- a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref index c4d08e3f9f..07685a2d0c 100644 --- a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -603.4339802028381 -etotperatomref -301.7169901014 -totalforceref 12.079250 -totalstressref 28.046553 +etotref -603.4336857561682 +etotperatomref -301.7168428781 +totalforceref 12.095750 +totalstressref 27.935490 totaltimeref 2.53 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT index db1b78eeb9..ee15a7966e 100644 --- a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref index afac7efc1f..34c12e8623 100644 --- a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -603.4337824685499 -etotperatomref -301.7168912343 -totalforceref 12.090612 -totalstressref 27.990852 +etotref -603.4337279119619 +etotperatomref -301.7168639560 +totalforceref 12.106586 +totalstressref 27.960198 totaltimeref 2.71 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT index 6668e7fe6d..20ea643c40 100644 --- a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT @@ -16,6 +16,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 3 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README index 26c2f588bb..a90ee94200 100644 --- a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README @@ -1 +1 @@ -test TDDFT length-gauge current output for non-periodic system +Test RT-TDDFT length gauge current output for non-periodic system diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.txt b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.txt index 4c3b1c5d5e..56a9f6e13b 100644 --- a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.txt +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.txt @@ -1,4 +1,4 @@ 0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1 1.3253329345179453e-07 -1.1309759467848516e-08 -1.8100967211060974e-08 -2 -1.8712729254911609e-07 -1.9255546268139507e-08 -3.0821009248084689e-08 -3 1.6157844599821334e-08 1.2274265606153575e-08 1.9637494050035531e-08 +1 1.3253329345174151e-07 -1.1309759467952081e-08 -1.8100967211240555e-08 +2 -1.8712729254901428e-07 -1.9255546268328018e-08 -3.0821009248708681e-08 +3 1.6157844599780660e-08 1.2274265606089292e-08 1.9637494050295524e-08 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT index f5443e21c8..1c71c2be12 100755 --- a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref index 8cab4cc796..5fbff0177d 100644 --- a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -30.45454376271162 +etotref -30.45454376271165 etotperatomref -15.2272718814 totalforceref 0.595498 totalstressref 4.286358 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT index 153facbc2f..e1955d7c47 100644 --- a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -32,5 +33,5 @@ md_type nve 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 +ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 td_edm 1 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref index dc986d3d6b..e319cfc11e 100644 --- a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -18.06494189760856 +etotref -18.06494189760862 etotperatomref -9.0324709488 totalforceref 41.359252 totalstressref 73.228950 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT index 3fcd5bb4cb..1e1cf1d4cf 100644 --- a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref index 19989e81b8..16bc961000 100644 --- a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -22.97638349080424 +etotref -22.97638349080425 etotperatomref -11.4881917454 totalforceref 0.582042 totalstressref 76.025571 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT index 0aade88b68..2b92c62345 100755 --- a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT @@ -16,6 +16,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -39,7 +40,7 @@ td_tstart 1 td_tend 2 td_lcut1 0.05 td_lcut2 0.95 -td_gauss_freq 1.164656 0.029116 +td_gauss_freq 1.164656 0.029116 td_gauss_amp 2.0 5.0 td_gauss_phase 2*0.0 td_gauss_t0 2*0 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref index 91dd29c0e7..e47c61dabb 100644 --- a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref 20.47683114572230 +etotref 20.47683114572229 etotperatomref 10.2384155729 totalforceref 0.451670 totalstressref 487.779801 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT index 2496dd3d3b..00bd65bb44 100644 --- a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT @@ -18,6 +18,7 @@ basis_type lcao # out_chg 1 gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref index 777bb60370..bee5bb6a00 100644 --- a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -1336.999498209980 +etotref -1336.999498209979 etotperatomref -445.6664994033 totalforceref 11.627501 totalstressref 64.927558 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT index 464f3d7a06..d27fc181e8 100644 --- a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT @@ -17,6 +17,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 @@ -36,4 +37,4 @@ md_dt 0.05 md_restart 1 init_vel 1 ocp 1 -ocp_set 1*1 1*1 3*0 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT index bfce981848..42c1d12ea8 100755 --- a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT @@ -16,6 +16,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref index 86ddde6b25..c46aedc830 100644 --- a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -30.89964815765920 +etotref -30.89964815765915 etotperatomref -15.4498240788 totalforceref 0.596612 totalstressref 1.073053 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT index 3b6fdd0aea..a2caa1cf64 100755 --- a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT @@ -2,7 +2,7 @@ INPUT_PARAMETERS #Parameters (General) suffix autotest pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +orbital_dir ../../PP_ORB nbands 5 calculation md esolver_type tddft @@ -16,6 +16,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 2 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref index 39d05e0518..0db2ec45d1 100644 --- a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -30.90911715730047 +etotref -30.90911715730050 etotperatomref -15.4545585787 totalforceref 0.596616 totalstressref 1.147852 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT index bed4719481..6a3ede973e 100644 --- a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT @@ -16,6 +16,7 @@ ks_solver cusolver basis_type lcao gamma_only 0 md_nstep 3 +estep_per_md 1 mixing_type broyden mixing_beta 0.7 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README index 127af73539..18c2e75edd 100644 --- a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README @@ -1 +1 @@ -test TDDFT velocity-gauge output for non-periodic system +Test RT-TDDFT velocity gauge output for non-periodic system diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.txt b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.txt index 0173583ef3..77e00cbc27 100644 --- a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.txt +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.txt @@ -1,4 +1,4 @@ 0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1 2.7669187278010950e-07 -1.3892875566265775e-09 -2.2297436847453706e-09 -2 2.2955881029815080e-07 3.4521250838755370e-09 5.5110950477892839e-09 -3 1.3457006814283194e-07 1.5269022219384739e-08 2.4393767949504196e-08 +1 2.7669187278007260e-07 -1.3892875565558252e-09 -2.2297436846799228e-09 +2 2.2955881029817558e-07 3.4521250836946458e-09 5.5110950473557321e-09 +3 1.3457006814286624e-07 1.5269022218929118e-08 2.4393767948848288e-08 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT index 5683e3b789..7377900caf 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT @@ -5,6 +5,7 @@ calculation md esolver_type tddft md_type nve md_nstep 2 +estep_per_md 1 md_dt 0.05 md_tfirst 0 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/README b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/README index cf7f610eb0..3d074619ac 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/README +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/README @@ -1 +1 @@ -test TDDFT velocity gauge output for periodic system +Test RT-TDDFT velocity gauge output for periodic system diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.txt b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.txt index 8802e3f5cd..b17941d582 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.txt +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.txt @@ -1,3 +1,3 @@ 0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -1 3.9383095821745186e-19 -7.1789081877293453e-18 5.1985933203197939e-06 -2 -3.7148491227321649e-18 -1.9227633196995937e-17 1.3886066143115769e-05 +1 -1.4281057782732242e-18 5.1480765086224919e-18 5.1985933203093457e-06 +2 -3.1989018653041680e-18 1.4638762354532585e-17 1.3886066143094195e-05 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref index cbb6ccf527..2ab84c92e8 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -194.7715239600904 +etotref -194.7715239600903 etotperatomref -97.3857619800 CompareCurrent_pass 0 totaltimeref 6.74 diff --git a/tests/15_rtTDDFT_GPU/CASES_GPU.txt b/tests/15_rtTDDFT_GPU/CASES_GPU.txt index c930799511..6a37d5b352 100644 --- a/tests/15_rtTDDFT_GPU/CASES_GPU.txt +++ b/tests/15_rtTDDFT_GPU/CASES_GPU.txt @@ -1,5 +1,5 @@ 01_NO_KP_ocp_TDDFT_GPU -02_NO_CH_TDDFT_GPU +02_NO_CH_OW_TDDFT_GPU 03_NO_CO_TDDFT_GPU 04_NO_CO_ocp_TDDFT_GPU 05_NO_cur_TDDFT_GPU From c24aec9892900cff1a21e7f9442c2e2af07f3c14 Mon Sep 17 00:00:00 2001 From: AsTonyshment Date: Fri, 12 Dec 2025 14:15:32 +0800 Subject: [PATCH 2/2] Add test 18_NO_hyb_TDDFT for both CPU and GPU --- tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT | 40 ++++++++++++++++++ tests/05_rtTDDFT/18_NO_hyb_TDDFT/KPT | 4 ++ tests/05_rtTDDFT/18_NO_hyb_TDDFT/README | 1 + tests/05_rtTDDFT/18_NO_hyb_TDDFT/STRU | 22 ++++++++++ .../18_NO_hyb_TDDFT/refcurrent_total.txt | 11 +++++ tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref | 4 ++ tests/05_rtTDDFT/CASES_CPU.txt | 1 + .../15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT | 41 +++++++++++++++++++ tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/KPT | 4 ++ .../15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/README | 1 + tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/STRU | 22 ++++++++++ .../18_NO_hyb_TDDFT_GPU/refcurrent_total.txt | 11 +++++ .../18_NO_hyb_TDDFT_GPU/result.ref | 4 ++ tests/15_rtTDDFT_GPU/CASES_GPU.txt | 1 + 14 files changed, 167 insertions(+) create mode 100644 tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT create mode 100644 tests/05_rtTDDFT/18_NO_hyb_TDDFT/KPT create mode 100644 tests/05_rtTDDFT/18_NO_hyb_TDDFT/README create mode 100644 tests/05_rtTDDFT/18_NO_hyb_TDDFT/STRU create mode 100644 tests/05_rtTDDFT/18_NO_hyb_TDDFT/refcurrent_total.txt create mode 100644 tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref create mode 100644 tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT create mode 100644 tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/KPT create mode 100644 tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/README create mode 100644 tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/STRU create mode 100644 tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/refcurrent_total.txt create mode 100644 tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT new file mode 100644 index 0000000000..fb25d04808 --- /dev/null +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT @@ -0,0 +1,40 @@ +INPUT_PARAMETERS + +# general information +calculation md +esolver_type tddft +md_type nve +md_nstep 0 +estep_per_md 10 +td_dt 0.005 +md_tfirst 0 + +# rt-TDDFT parameters +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 2 # 2: hybrid gauge +td_ttype 3 # Heaviside type potential +td_tstart 1 # the step electric field starts +td_tend 10 # the step electric field ends +td_heavi_t0 3 +td_heavi_amp 0.05 + +# print out current information +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + +# electronic structure calculations +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +ks_solver scalapack_gvx + +# charge mixing +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/KPT b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/README b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/README new file mode 100644 index 0000000000..a47d3411f7 --- /dev/null +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/README @@ -0,0 +1 @@ +Test RT-TDDFT hybrid gauge output and parameter td_dt for periodic system diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/STRU b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/STRU new file mode 100644 index 0000000000..822d2c7cc6 --- /dev/null +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28.085 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + +ATOMIC_POSITIONS +Cartesian //Cartesian or Direct coordinate. + +Si // Element type +0.0 // magnetism +2 // number of atoms +0.00 0.00 0.00 0 0 0 +0.25 0.25 0.25 1 1 1 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/refcurrent_total.txt b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/refcurrent_total.txt new file mode 100644 index 0000000000..76dca335d5 --- /dev/null +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/refcurrent_total.txt @@ -0,0 +1,11 @@ +0 -1.2080528880842925e-19 1.2080528880843250e-19 1.2080528880848339e-19 +1 9.6988648132951297e-09 -9.6988648984055147e-09 2.4283263685971960e-06 +2 2.6772040275619650e-08 -2.6772040486437839e-08 7.2673271977867930e-06 +3 2.7319058995094025e-08 -2.7319059215433748e-08 9.6256951596840383e-06 +4 9.5656715813504709e-09 -9.5656714980572826e-09 9.4882668471742245e-06 +5 -1.5805949615834748e-08 1.5805949716810251e-08 9.2880215292447920e-06 +6 -4.7582174041037335e-08 4.7582174148693138e-08 9.0311994708452881e-06 +7 -8.4545887908865898e-08 8.4545888018677697e-08 8.7249297042248536e-06 +8 -1.2566554794142019e-07 1.2566554804617405e-07 8.3765586452496471e-06 +9 -1.7019855740568247e-07 1.7019855751770340e-07 7.9931205849085384e-06 +10 -2.1769144349577138e-07 2.1769144361724996e-07 7.5810111633706860e-06 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref new file mode 100644 index 0000000000..6bc6181add --- /dev/null +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref @@ -0,0 +1,4 @@ +etotref -202.3030324186810 +etotperatomref -101.1515162093 +CompareCurrent_pass 0 +totaltimeref 6.74 diff --git a/tests/05_rtTDDFT/CASES_CPU.txt b/tests/05_rtTDDFT/CASES_CPU.txt index 90ead8173b..1d0ef0832a 100644 --- a/tests/05_rtTDDFT/CASES_CPU.txt +++ b/tests/05_rtTDDFT/CASES_CPU.txt @@ -15,3 +15,4 @@ 15_NO_TRI_TDDFT 16_NO_vel_TDDFT 17_NO_vel_TDDFT +18_NO_hyb_TDDFT \ No newline at end of file diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..c85c0fb3f0 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/INPUT @@ -0,0 +1,41 @@ +INPUT_PARAMETERS + +# general information +calculation md +esolver_type tddft +md_type nve +md_nstep 0 +estep_per_md 10 +td_dt 0.005 +md_tfirst 0 + +# rt-TDDFT parameters +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 2 # 2: hybrid gauge +td_ttype 3 # Heaviside type potential +td_tstart 1 # the step electric field starts +td_tend 10 # the step electric field ends +td_heavi_t0 3 +td_heavi_amp 0.05 + +# print out current information +out_current 1 + +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +basis_type lcao +gamma_only 0 + +# electronic structure calculations +ecutwfc 20 +scf_nmax 50 +scf_thr 1e-6 +device gpu +ks_solver cusolver + +# charge mixing +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/README b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/README new file mode 100644 index 0000000000..a47d3411f7 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/README @@ -0,0 +1 @@ +Test RT-TDDFT hybrid gauge output and parameter td_dt for periodic system diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/STRU new file mode 100644 index 0000000000..822d2c7cc6 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Si 28.085 Si_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Si_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +10.2 // add lattice constant + +LATTICE_VECTORS +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + +ATOMIC_POSITIONS +Cartesian //Cartesian or Direct coordinate. + +Si // Element type +0.0 // magnetism +2 // number of atoms +0.00 0.00 0.00 0 0 0 +0.25 0.25 0.25 1 1 1 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/refcurrent_total.txt b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/refcurrent_total.txt new file mode 100644 index 0000000000..76dca335d5 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/refcurrent_total.txt @@ -0,0 +1,11 @@ +0 -1.2080528880842925e-19 1.2080528880843250e-19 1.2080528880848339e-19 +1 9.6988648132951297e-09 -9.6988648984055147e-09 2.4283263685971960e-06 +2 2.6772040275619650e-08 -2.6772040486437839e-08 7.2673271977867930e-06 +3 2.7319058995094025e-08 -2.7319059215433748e-08 9.6256951596840383e-06 +4 9.5656715813504709e-09 -9.5656714980572826e-09 9.4882668471742245e-06 +5 -1.5805949615834748e-08 1.5805949716810251e-08 9.2880215292447920e-06 +6 -4.7582174041037335e-08 4.7582174148693138e-08 9.0311994708452881e-06 +7 -8.4545887908865898e-08 8.4545888018677697e-08 8.7249297042248536e-06 +8 -1.2566554794142019e-07 1.2566554804617405e-07 8.3765586452496471e-06 +9 -1.7019855740568247e-07 1.7019855751770340e-07 7.9931205849085384e-06 +10 -2.1769144349577138e-07 2.1769144361724996e-07 7.5810111633706860e-06 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref new file mode 100644 index 0000000000..6bc6181add --- /dev/null +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref @@ -0,0 +1,4 @@ +etotref -202.3030324186810 +etotperatomref -101.1515162093 +CompareCurrent_pass 0 +totaltimeref 6.74 diff --git a/tests/15_rtTDDFT_GPU/CASES_GPU.txt b/tests/15_rtTDDFT_GPU/CASES_GPU.txt index 6a37d5b352..53bce2d505 100644 --- a/tests/15_rtTDDFT_GPU/CASES_GPU.txt +++ b/tests/15_rtTDDFT_GPU/CASES_GPU.txt @@ -13,3 +13,4 @@ 15_NO_TRI_TDDFT_GPU 16_NO_vel_TDDFT_GPU 17_NO_vel_TDDFT_GPU +18_NO_hyb_TDDFT_GPU