diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml index d70468d143..dea9bc0052 100644 --- a/.github/workflows/cuda.yml +++ b/.github/workflows/cuda.yml @@ -52,6 +52,11 @@ jobs: cd tests/13_NAO_multik_GPU bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt + - name: Test 15_rtTDDFT_GPU + run: | + cd tests/15_rtTDDFT_GPU + bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt + - name: Test 16_SDFT_GPU run: | cd tests/16_SDFT_GPU diff --git a/examples/tddft/README b/examples/tddft/README index a29e063c93..0a628cfd57 100644 --- a/examples/tddft/README +++ b/examples/tddft/README @@ -5,12 +5,9 @@ /*******************************************************************************/ These examples show how to do a real-time tddft calculation. -One can set 'calculation' to be 'md' and esolver_type to be 'tddft' to do TDDFT calculation. +One can set 'calculation' to be 'md' and 'esolver_type' to be 'tddft' to do TDDFT calculation. A time-dependent E-field can be applied by setting 'td_vext' to '1'. -- For Non-periodic system, you could set 'stype' to '0' to do length gauge calculation, which would be faster. -- For Periodic system, you could set 'stype' to '1' to do velocity gauge calculation. -velocity gague has not been fully tested yet, so be careful about its results. - - - +- For non-periodic system, you could set 'stype' to '0' to do length gauge calculation, which would be faster. +- For periodic system, you could set 'stype' to '1' to do velocity gauge calculation. +Velocity gauge has not been fully tested yet, so be careful about its results. diff --git a/source/module_elecstate/module_pot/H_TDDFT_pw.cpp b/source/module_elecstate/module_pot/H_TDDFT_pw.cpp index 565c4f5f34..c75511e190 100644 --- a/source/module_elecstate/module_pot/H_TDDFT_pw.cpp +++ b/source/module_elecstate/module_pot/H_TDDFT_pw.cpp @@ -99,7 +99,7 @@ void H_TDDFT_pw::cal_fixed_v(double* vl_pseudo) { ModuleBase::TITLE("H_TDDFT_pw", "cal_fixed_v"); - // skip if velocity_gague + // skip if velocity_gauge if (stype == 1) { return; diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index 8831d8a274..e0f41509de 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -314,7 +314,7 @@ HamiltLCAO::HamiltLCAO(Gint_Gamma* GG_in, orb.cutoffs(), &grid_d, two_center_bundle.overlap_orb_beta.get()); - // TDDFT velocity gague will calculate full non-local potential including the original one and the + // TDDFT velocity gauge will calculate full non-local potential including the original one and the // correction on its own. So the original non-local potential term should be skipped if (PARAM.inp.esolver_type != "tddft" || elecstate::H_TDDFT_pw::stype != 1) { @@ -343,7 +343,7 @@ HamiltLCAO::HamiltLCAO(Gint_Gamma* GG_in, this->V_delta_R = dynamic_cast>*>(deepks)->get_V_delta_R(); } #endif - // TDDFT_velocity_gague + // TDDFT_velocity_gauge if (TD_Velocity::tddft_velocity) { if (!TD_Velocity::init_vecpot_file) diff --git a/source/module_hamilt_lcao/module_tddft/td_current.cpp b/source/module_hamilt_lcao/module_tddft/td_current.cpp index 35bdde6fe0..558ab304cc 100644 --- a/source/module_hamilt_lcao/module_tddft/td_current.cpp +++ b/source/module_hamilt_lcao/module_tddft/td_current.cpp @@ -15,7 +15,7 @@ TD_current::TD_current(const UnitCell* ucell_in, const TwoCenterIntegrator* intor) : ucell(ucell_in), paraV(paraV), orb_(orb), Grid(GridD_in), intor_(intor) { - // for length gague, the A(t) = 0 for all the time. + // for length gauge, the A(t) = 0 for all the time. this->cart_At = ModuleBase::Vector3(0, 0, 0); this->initialize_vcomm_r(GridD_in, paraV); this->initialize_grad_term(GridD_in, paraV); diff --git a/source/module_hamilt_lcao/module_tddft/td_current.h b/source/module_hamilt_lcao/module_tddft/td_current.h index c2478648f8..2d4fa5c1b1 100644 --- a/source/module_hamilt_lcao/module_tddft/td_current.h +++ b/source/module_hamilt_lcao/module_tddft/td_current.h @@ -10,7 +10,7 @@ #include "module_base/vector3.h" #ifdef __LCAO -//design to calculate current for length gague +//design to calculate current for length gauge class TD_current { public: diff --git a/source/module_hamilt_lcao/module_tddft/td_velocity.h b/source/module_hamilt_lcao/module_tddft/td_velocity.h index 1a39811bb9..1fdc1dd5c4 100644 --- a/source/module_hamilt_lcao/module_tddft/td_velocity.h +++ b/source/module_hamilt_lcao/module_tddft/td_velocity.h @@ -5,7 +5,7 @@ #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include -// Class to store TDDFT velocity gague infos. +// Class to store TDDFT velocity gauge infos. class TD_Velocity { public: @@ -49,7 +49,7 @@ class TD_Velocity return this->current_term[i]; } - // For TDDFT velocity gague, to fix the output of HR + // For TDDFT velocity gauge, to fix the output of HR std::map, std::map>>> HR_sparse_td_vel[2]; private: diff --git a/source/module_io/td_current_io.cpp b/source/module_io/td_current_io.cpp index dcf56a94b1..f50cde9caf 100644 --- a/source/module_io/td_current_io.cpp +++ b/source/module_io/td_current_io.cpp @@ -148,7 +148,7 @@ void ModuleIO::write_current(const UnitCell& ucell, { if (TD_Velocity::td_vel_op == nullptr) { - ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gague infos is null!"); + ModuleBase::WARNING_QUIT("ModuleIO::write_current", "velocity gauge infos is null!"); } for (int dir = 0; dir < 3; dir++) { diff --git a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT index 1e5dadbf78..c266fdc000 100644 --- a/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT @@ -1,34 +1,34 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT b/tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT index fc99ffa805..cb8bed3379 100644 --- a/tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT +++ b/tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT @@ -1,35 +1,35 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 5 -scf_nmax 50 +ecutwfc 5 +scf_nmax 50 -smearing_method gaussian -smearing_sigma 0.02 +smearing_method gaussian +smearing_sigma 0.02 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -md_type nve -md_dt 0.01 -init_vel 1 +md_type nve +md_dt 0.01 +init_vel 1 diff --git a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT index 6f44f25a2a..36350ab20e 100644 --- a/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT +++ b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT @@ -1,34 +1,34 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 2*1 4*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 2*1 4*0 diff --git a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT index 637f912dd5..aa2a749aa9 100644 --- a/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT +++ b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT @@ -1,36 +1,34 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 10 -calculation md -esolver_type tddft +nbands 10 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -#ks_solver lapack -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 -#out_alllog 1 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 4*2 1*1 1*0 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 1*1 1*0 1*1 3*0 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT index 7ef0c68470..048b254f70 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT @@ -1,49 +1,49 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 - -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -md_type nve -md_dt 0.05 -init_vel 1 - -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 +ecutwfc 20 +scf_nmax 50 + +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 3 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 # Gauss external field -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 # print out information -out_current 1 -out_current_k 1 +out_current 1 +out_current_k 1 diff --git a/tests/05_rtTDDFT/05_NO_cur_TDDFT/README b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README index c3541408ee..26c2f588bb 100644 --- a/tests/05_rtTDDFT/05_NO_cur_TDDFT/README +++ b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README @@ -1 +1 @@ -test TDDFT length-gague current output for Non-periodic system +test 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 28c2c53a52..68647f1cde 100755 --- a/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT +++ b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT @@ -1,46 +1,46 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2 -td_stype 0 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_gauss_freq 22.13 -td_gauss_phase 0.0 -td_gauss_sigma 30.0 -td_gauss_t0 0.0 -td_gauss_amp 0.25 +td_vext 1 +td_vext_dire 2 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 22.13 +td_gauss_phase 0.0 +td_gauss_sigma 30.0 +td_gauss_t0 0.0 +td_gauss_amp 0.25 diff --git a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT index 586ebc896c..41f7bdb5c8 100644 --- a/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT +++ b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT @@ -1,35 +1,35 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -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 -td_edm 1 +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 +td_edm 1 diff --git a/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT index 045c23f59e..dd0503ad2d 100644 --- a/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT +++ b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT @@ -1,39 +1,39 @@ INPUT_PARAMETERS # rt-TDDFT key parameters -calculation md -esolver_type tddft -gamma_only 0 # multiple k points -md_type nve -md_dt 0.05 # MD time step -md_nstep 2 # number of MD steps -init_vel 1 # initial velocity +calculation md +esolver_type tddft +gamma_only 0 # multiple k points +md_type nve +md_dt 0.05 # MD time step +md_nstep 2 # number of MD steps +init_vel 1 # initial velocity # occupations of bands -nbands 5 # number of bands -ocp 1 # set band occupations -ocp_set 1*1 1*1 3*0 +nbands 5 # number of bands +ocp 1 # set band occupations +ocp_set 1*1 1*1 3*0 -# propogator and ecut -td_propagator 2 # ETRS algorithm -ecutwfc 20 -scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao +# propagator and ecut +td_propagator 2 # ETRS algorithm +ecutwfc 20 +scf_nmax 50 +ks_solver scalapack_gvx +basis_type lcao # charge mixing -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 # force and stress -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 # output directory and pp, orbs -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT index b20ccb7394..d215681e48 100644 --- a/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT +++ b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT @@ -1,43 +1,43 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 3 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_heavi_t0 100 -td_heavi_amp 1.0 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 3 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_heavi_t0 100 +td_heavi_amp 1.0 diff --git a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT index c1aedd2c6e..998cbbb475 100755 --- a/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT +++ b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT @@ -1,45 +1,45 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 2*1 -td_stype 0 -td_ttype 2*0 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -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 -td_gauss_sigma 2*30 +td_vext 1 +td_vext_dire 2*1 +td_stype 0 +td_ttype 2*0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +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 +td_gauss_sigma 2*30 diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT index 9f011a84ae..836885346b 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT @@ -1,35 +1,35 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 18 -calculation md -esolver_type tddft +nbands 18 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 30 +ecutwfc 20 +scf_nmax 30 -ks_solver genelpa -basis_type lcao -out_chg 1 -gamma_only 0 -md_nstep 2 +ks_solver genelpa +basis_type lcao +out_chg 1 +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 8*2 1*1 1*1 8*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 8*2 1*1 1*1 8*0 diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT index 35f0bf54af..f31fd0fe78 100644 --- a/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT +++ b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT @@ -1,38 +1,38 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 100 -scf_nmax 50 +ecutwfc 100 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -read_file_dir restart -init_wfc file +read_file_dir restart +init_wfc file -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -md_type nve -md_dt 0.05 -md_restart 1 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +md_restart 1 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/result.ref b/tests/05_rtTDDFT/12_NO_re_TDDFT/result.ref index 38a7b95e08..51855cd094 100644 --- a/tests/05_rtTDDFT/12_NO_re_TDDFT/result.ref +++ b/tests/05_rtTDDFT/12_NO_re_TDDFT/result.ref @@ -3,12 +3,3 @@ etotperatomref -5.9474277313 totalforceref 44.939108 totalstressref 80.114842 totaltimeref 4.99 -4.90 -4.96 -4.91 -4.91 -4.89 -4.92 -4.90 -1.35 -1.36 diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT index d7156bbef9..941e29434a 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT @@ -1,36 +1,36 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 -td_propagator 1 +td_propagator 1 -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*1 1*1 3*0 +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/README b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/README index ef8c0665e3..03f769b355 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/README +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/README @@ -1,2 +1,2 @@ -Test the 4th order of Taylor expansions of the exponential -in the real-time TDDFT algorithm for H2 molecule +Test the 4th-order Taylor expansion approximation +for the time propagator in RT-TDDFT simulations of H2 diff --git a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT index 9066481fa7..8531aa5d5f 100755 --- a/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT +++ b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT @@ -1,46 +1,46 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 1 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trape_freq 1.60 -td_trape_phase 0.0 -td_trape_t1 1875 -td_trape_t2 5625 -td_trape_t3 7500 -td_trape_amp 2.74 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 1 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trape_freq 1.60 +td_trape_phase 0.0 +td_trape_t1 1875 +td_trape_t2 5625 +td_trape_t3 7500 +td_trape_amp 2.74 diff --git a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT index 1dbffaa095..d992e156a5 100755 --- a/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT +++ b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT @@ -1,45 +1,45 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 2 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 0 -td_ttype 2 -td_tstart 1 -td_tend 2 -td_lcut1 0.05 -td_lcut2 0.95 -td_trigo_freq1 1.164656 -td_trigo_freq2 0.029116 -td_trigo_phase1 0.0 -td_trigo_phase2 0.0 -td_trigo_amp 1.50 +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 2 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trigo_freq1 1.164656 +td_trigo_freq2 0.029116 +td_trigo_phase1 0.0 +td_trigo_phase2 0.0 +td_trigo_amp 1.50 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT index b83e3553ae..80cce9250c 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT @@ -1,45 +1,45 @@ INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -nbands 5 -calculation md -esolver_type tddft +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft #Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 +ecutwfc 20 +scf_nmax 50 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 3 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 +md_nstep 3 -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 -md_type nve -md_dt 0.05 -init_vel 1 +md_type nve +md_dt 0.05 +init_vel 1 -td_vext 1 -td_vext_dire 1 -td_stype 1 -td_ttype 0 -td_tstart 1 -td_tend 2 -td_gauss_freq 2.44 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 0 -td_gauss_amp 0.1 +td_vext 1 +td_vext_dire 1 +td_stype 1 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 -out_current 1 +out_current 1 diff --git a/tests/05_rtTDDFT/16_NO_vel_TDDFT/README b/tests/05_rtTDDFT/16_NO_vel_TDDFT/README index aac31f6ad5..127af73539 100644 --- a/tests/05_rtTDDFT/16_NO_vel_TDDFT/README +++ b/tests/05_rtTDDFT/16_NO_vel_TDDFT/README @@ -1 +1 @@ -test TDDFT velocity-gague output for Non-periodic system +test 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 36bfc4a912..5ddd65843d 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT @@ -1,42 +1,42 @@ INPUT_PARAMETERS # general information -calculation md -esolver_type tddft -md_type nve -md_nstep 2 -md_dt 0.05 -md_tfirst 0 +calculation md +esolver_type tddft +md_type nve +md_nstep 2 +md_dt 0.05 +md_tfirst 0 # rt-TDDFT parameters -td_vext 1 # add time-dependent external potential -td_vext_dire 3 # direction along z -td_stype 1 # 1: velocity gauge -td_ttype 0 # Gaussian type potential -td_tstart 1 # the step electric field starts -td_tend 2 # the step electric field ends -td_gauss_freq 0.32 -td_gauss_phase 0.0 -td_gauss_sigma 0.5 -td_gauss_t0 1 -td_gauss_amp 0.01 +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 1 # 1: velocity gauge +td_ttype 0 # Gaussian type potential +td_tstart 1 # the step electric field starts +td_tend 2 # the step electric field ends +td_gauss_freq 0.32 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 1 +td_gauss_amp 0.01 # print out current information -out_current 1 +out_current 1 -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -basis_type lcao -gamma_only 0 +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 +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 +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/README b/tests/05_rtTDDFT/17_NO_vel_TDDFT/README index b2d6bb57ad..cf7f610eb0 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/README +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/README @@ -1 +1 @@ -test TDDFT velocity gague output for periodic system +test TDDFT velocity gauge output for periodic system diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/INPUT b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT similarity index 100% rename from tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/INPUT rename to tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/KPT b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/KPT similarity index 100% rename from tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/KPT rename to tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/KPT diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/STRU b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/STRU similarity index 100% rename from tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/STRU rename to tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/STRU diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/result.ref b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref similarity index 100% rename from tests/12_NAO_Gamma_GPU/002_NO_H20_GPU/result.ref rename to tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref diff --git a/tests/12_NAO_Gamma_GPU/CASES_GPU.txt b/tests/12_NAO_Gamma_GPU/CASES_GPU.txt index df355d4510..e00069f171 100644 --- a/tests/12_NAO_Gamma_GPU/CASES_GPU.txt +++ b/tests/12_NAO_Gamma_GPU/CASES_GPU.txt @@ -1,5 +1,5 @@ 001_NO_BiSeCuO_GPU -002_NO_H20_GPU +002_NO_H2O_GPU 003_NO_H2_DZP_GPU 004_NO_H2_DZP_S2_GPU 005_NO_H2_SZ_GPU 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 new file mode 100644 index 0000000000..dff6576bfb --- /dev/null +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/STRU new file mode 100644 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..d63ad6d41e --- /dev/null +++ b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -18.05532086783207 +etotperatomref -9.0276604339 +totalforceref 44.849994 +totalstressref 79.412932 +totaltimeref 1.51 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..80421d200c --- /dev/null +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 10 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 5 +scf_nmax 50 + +smearing_method gaussian +smearing_sigma 0.02 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 + +md_type nve +md_dt 0.01 +init_vel 1 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/KPT new file mode 100644 index 0000000000..230094748b --- /dev/null +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 2 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/STRU new file mode 100644 index 0000000000..2b507e336d --- /dev/null +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/STRU @@ -0,0 +1,29 @@ +ATOMIC_SPECIES +H 1.00794 H.SG15.PBE.UPF +C 12.0096 C.SG15.PBE.UPF + +NUMERICAL_ORBITAL +H_SG15_PBE.orb +C_SG15_PBE.orb + +LATTICE_CONSTANT +28.346 + +LATTICE_VECTORS +0.162808 0 0 #latvec1 +0.081404 0.14099 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Direct + +H #label +0 #magnetism +1 #number of atoms +0.8333 0.3333 0.17 m 0 0 1 v 0.0123123123123151248901283018 0 -0.06324 + +C #label +0 #magnetism +2 #number of atoms +0.0 0.0 0 m 0 0 0 +0.6667 0.6667 0 m 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref new file mode 100644 index 0000000000..a83b015cd4 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -323.5397668883450 +etotperatomref -107.8465889628 +totalforceref 19.372571 +totalstressref 328.906753 +totaltimeref 2.06 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..9a2bf58c77 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 10 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 2*1 4*0 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/STRU new file mode 100644 index 0000000000..20367e82c1 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +C 12.0096 C.LDA.UPF +O 15.99903 O.LDA.UPF + +NUMERICAL_ORBITAL +C_lda_8.0au_100Ry_2s2p1d.orb +O_lda_8.0au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Direct + +C #label +0 #magnetism +1 #number of atoms +0.5 0.5 0.5 m 1 1 1 v 0 0 0 + +O #label +0 #magnetism +1 #number of atoms +0.5 0.5 0.645 m 1 1 1 v 0 0 0 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 new file mode 100644 index 0000000000..19ab9cb76f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -603.4339685991257 +etotperatomref -301.7169842996 +totalforceref 14.762982 +totalstressref 32.741000 +totaltimeref 2.53 diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/threshold b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/threshold new file mode 100644 index 0000000000..b2dfa9da1f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/threshold @@ -0,0 +1,4 @@ +threshold 1 +force_threshold 1 +stress_threshold 1 +fatal_threshold 1 \ No newline at end of file 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 new file mode 100644 index 0000000000..db1b78eeb9 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 10 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 4*2 1*1 1*0 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/STRU new file mode 100644 index 0000000000..20367e82c1 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +C 12.0096 C.LDA.UPF +O 15.99903 O.LDA.UPF + +NUMERICAL_ORBITAL +C_lda_8.0au_100Ry_2s2p1d.orb +O_lda_8.0au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Direct + +C #label +0 #magnetism +1 #number of atoms +0.5 0.5 0.5 m 1 1 1 v 0 0 0 + +O #label +0 #magnetism +1 #number of atoms +0.5 0.5 0.645 m 1 1 1 v 0 0 0 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 new file mode 100644 index 0000000000..10320d8162 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -603.4339685991248 +etotperatomref -301.7169842996 +totalforceref 14.762982 +totalstressref 32.737292 +totaltimeref 2.71 diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/threshold b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/threshold new file mode 100644 index 0000000000..b2dfa9da1f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/threshold @@ -0,0 +1,4 @@ +threshold 1 +force_threshold 1 +stress_threshold 1 +fatal_threshold 1 \ No newline at end of file diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..6668e7fe6d --- /dev/null +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/INPUT @@ -0,0 +1,50 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 + +# Gauss external field +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 + +# print out information +out_current 1 +out_current_k 1 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README new file mode 100644 index 0000000000..26c2f588bb --- /dev/null +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/README @@ -0,0 +1 @@ +test TDDFT length-gauge current output for non-periodic system diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/STRU new file mode 100644 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.dat b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.dat new file mode 100644 index 0000000000..5f225fd90f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/refcurrent_total.dat @@ -0,0 +1,4 @@ +0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 -4.2482488063038011e-04 3.6208093141272442e-05 5.7880862345902912e-05 +3 1.7506474069499989e-04 9.7936761289276890e-05 1.5650847511644919e-04 \ No newline at end of file diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/result.ref new file mode 100644 index 0000000000..dbe64306cd --- /dev/null +++ b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/result.ref @@ -0,0 +1,6 @@ +etotref -30.91255706614114 +etotperatomref -15.4562785331 +totalforceref 0.459938 +totalstressref 0.946457 +CompareCurrent_pass 0 +totaltimeref 1.72 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT new file mode 100755 index 0000000000..f5443e21c8 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/INPUT @@ -0,0 +1,47 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 2 +td_stype 0 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_gauss_freq 22.13 +td_gauss_phase 0.0 +td_gauss_sigma 30.0 +td_gauss_t0 0.0 +td_gauss_amp 0.25 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/KPT new file mode 100755 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/STRU new file mode 100755 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..ed14fa024d --- /dev/null +++ b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -30.45466274119030 +etotperatomref -15.2273313706 +totalforceref 0.57439400 +totalstressref 4.285714 +totaltimeref 1.55 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..153facbc2f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +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 +td_edm 1 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/STRU new file mode 100644 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..e8e3d2d48c --- /dev/null +++ b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -18.05466171990316 +etotperatomref -9.0273308600 +totalforceref 43.10812600 +totalstressref 76.35413900 +totaltimeref 1.53 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..3fcd5bb4cb --- /dev/null +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/INPUT @@ -0,0 +1,44 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 3 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_heavi_t0 100 +td_heavi_amp 1.0 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/STRU new file mode 100644 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..7fe9afe5ac --- /dev/null +++ b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -22.97718184915547 +etotperatomref -11.4885909246 +totalforceref 0.56587600 +totalstressref 76.073961 +totaltimeref 1.56 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT new file mode 100755 index 0000000000..0aade88b68 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/INPUT @@ -0,0 +1,46 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 2*1 +td_stype 0 +td_ttype 2*0 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +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 +td_gauss_sigma 2*30 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/KPT new file mode 100755 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/STRU new file mode 100755 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..6e676b2f56 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref 20.38731422853930 +etotperatomref 10.1936571143 +totalforceref 0.73949000 +totalstressref 489.377111 +totaltimeref 1.56 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..975bd05f6f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT @@ -0,0 +1,36 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 18 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 30 + +device gpu +ks_solver cusolver +basis_type lcao +out_chg 1 +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 +ocp 1 +ocp_set 8*2 1*1 1*1 8*0 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/STRU new file mode 100644 index 0000000000..7020b27973 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/STRU @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +O 15.99903 O.LDA.UPF + +NUMERICAL_ORBITAL +O_lda_8.0au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +O #label +0 #magnetism +3 #number of atoms +0.507492 0.499989 0.512155112 m 1 1 1 v 0.0 0.0 0.0 +0.533616248 0.500059 0.667595587 m 1 1 1 v 0.0 0.0 0.0 +0.358202490 0.499964319 0.461568210 m 1 1 1 v 0.0 0.0 0.0 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 new file mode 100644 index 0000000000..fb20ab8d24 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -1336.999614848928 +etotperatomref -445.6665382830 +totalforceref 11.103409 +totalstressref 61.267028 +totaltimeref 2.42 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..464f3d7a06 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/INPUT @@ -0,0 +1,39 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 100 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +read_file_dir restart +init_wfc file + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1e-3 + +md_type nve +md_dt 0.05 +md_restart 1 +init_vel 1 +ocp 1 +ocp_set 1*1 1*1 3*0 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/STRU new file mode 100644 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/Restart_md.dat b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/Restart_md.dat new file mode 100644 index 0000000000..7ed6ff82de --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/Restart_md.dat @@ -0,0 +1 @@ +5 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/STRU_MD_5 b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/STRU_MD_5 new file mode 100644 index 0000000000..0039c2f140 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/STRU_MD_5 @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF upf201 + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095395706 0.474068175363 0.509371266407 m 1 1 1 v 3.13896223228e-05 -0.000388799665071 -0.000251852083942 +0.497904604294 0.525931824637 0.59202873359 m 1 1 1 v -3.13896223228e-05 0.000388799665071 0.000251852083942 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/WFC_NAO_K1.txt b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/WFC_NAO_K1.txt new file mode 100644 index 0000000000..eb0b6fc3df --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/WFC_NAO_K1.txt @@ -0,0 +1,174 @@ +1 (index of k 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-1.8330368212309711140051149e-02 9.9709290960384597268806317e-02 2.2571325703244074500908312e-01 +3.8314945335204858567479391e-01 9.6579119982364958207909922e-01 4.5991250245308190613968691e-01 9.7886098298022106156679456e-01 -1.5889904415367375745127276e-01 -3.5798965954933392730197284e-01 -8.0908012851554026584333101e-03 -1.8330370663241148110333967e-02 9.9709300530598884981792196e-02 2.2571326972392130594258219e-01 +5 (band) +1.8244896377095836115245220e+00 (Ry) +0.0000000000000000000000000e+00 (Occupations) +3.4236933503873202919859375e-04 4.3883007185606994751334020e-05 3.8488546861461403079604504e-04 1.9758452038915809997974421e-05 1.1303237945245583895292896e-02 1.4956713216687411889538328e-03 -5.7882281746025476820705080e-01 -7.6397274370925985498281818e-02 -2.8973100328972951206241149e-02 -3.8262204176996469744131968e-03 +-3.4237272015672095366520256e-04 -4.3884003339110382610564060e-05 -3.8488010687585494200291247e-04 -1.9758056697035883408908319e-05 1.1303233817600018273896723e-02 1.4956682794832728070066885e-03 -5.7882281486455910979316286e-01 -7.6397277064104485155837665e-02 -2.8973098214858643978386610e-02 -3.8262197928989700665414198e-03 diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/kpoints b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/kpoints new file mode 100644 index 0000000000..3d507b9583 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/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/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/result.ref new file mode 100644 index 0000000000..51855cd094 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -11.89485546269531 +etotperatomref -5.9474277313 +totalforceref 44.939108 +totalstressref 80.114842 +totaltimeref 4.99 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT new file mode 100755 index 0000000000..bfce981848 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/INPUT @@ -0,0 +1,47 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 1 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trape_freq 1.60 +td_trape_phase 0.0 +td_trape_t1 1875 +td_trape_t2 5625 +td_trape_t3 7500 +td_trape_amp 2.74 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/KPT new file mode 100755 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/STRU new file mode 100755 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..264acd99d0 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -30.89965242483882 +etotperatomref -15.4498262124 +totalforceref 0.57561800 +totalstressref 1.03619000 +totaltimeref 1.44 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT new file mode 100755 index 0000000000..3b6fdd0aea --- /dev/null +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/INPUT @@ -0,0 +1,46 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 2 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 0 +td_ttype 2 +td_tstart 1 +td_tend 2 +td_lcut1 0.05 +td_lcut2 0.95 +td_trigo_freq1 1.164656 +td_trigo_freq2 0.029116 +td_trigo_phase1 0.0 +td_trigo_phase2 0.0 +td_trigo_amp 1.50 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/KPT new file mode 100755 index 0000000000..e769af7638 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/STRU new file mode 100755 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 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 new file mode 100644 index 0000000000..6948429d12 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref @@ -0,0 +1,5 @@ +etotref -30.90912142263002 +etotperatomref -15.4545607113 +totalforceref 0.57561800 +totalstressref 1.11089700 +totaltimeref 1.43 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..bed4719481 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/INPUT @@ -0,0 +1,46 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +nbands 5 +calculation md +esolver_type tddft + +#Parameter (Accuracy) +ecutwfc 20 +scf_nmax 50 + +device gpu +ks_solver cusolver +basis_type lcao +gamma_only 0 +md_nstep 3 + +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0.0 +scf_thr 1.0e-6 + +cal_stress 1 +stress_thr 1e-6 +cal_force 1 +force_thr_ev 1.0e-3 + +md_type nve +md_dt 0.05 +init_vel 1 + +td_vext 1 +td_vext_dire 1 +td_stype 1 +td_ttype 0 +td_tstart 1 +td_tend 2 +td_gauss_freq 2.44 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 0 +td_gauss_amp 0.1 + +out_current 1 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README new file mode 100644 index 0000000000..127af73539 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/README @@ -0,0 +1 @@ +test TDDFT velocity-gauge output for non-periodic system diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/STRU new file mode 100644 index 0000000000..af32239121 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.00794 H.LDA.UPF + +NUMERICAL_ORBITAL +H_lda_8.0au_100Ry_2s1p.orb + +LATTICE_CONSTANT +15 + +LATTICE_VECTORS +1 0 0 #latvec1 +0 1 0 #latvec2 +0 0 1 #latvec3 + +ATOMIC_POSITIONS +Cartesian + +H #label +0 #magnetism +2 #number of atoms +0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 +0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.dat b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.dat new file mode 100644 index 0000000000..4ee29a7eaf --- /dev/null +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/refcurrent_total.dat @@ -0,0 +1,4 @@ +0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1 1.6700828194296424e-03 3.5669278705442575e-05 5.7061051081810922e-05 +2 1.6385312870572283e-04 4.3242072196134118e-05 6.9166714437575135e-05 +3 7.0853994605125762e-04 1.5375830219108638e-05 2.4580087680048089e-05 diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/result.ref new file mode 100644 index 0000000000..bcab77040f --- /dev/null +++ b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/result.ref @@ -0,0 +1,6 @@ +etotref -30.91272078341993 +etotperatomref -15.4563603917 +totalforceref 0.459664 +totalstressref 0.945878 +CompareCurrent_pass 0 +totaltimeref 1.81 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT new file mode 100644 index 0000000000..5683e3b789 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/INPUT @@ -0,0 +1,43 @@ +INPUT_PARAMETERS + +# general information +calculation md +esolver_type tddft +md_type nve +md_nstep 2 +md_dt 0.05 +md_tfirst 0 + +# rt-TDDFT parameters +td_vext 1 # add time-dependent external potential +td_vext_dire 3 # direction along z +td_stype 1 # 1: velocity gauge +td_ttype 0 # Gaussian type potential +td_tstart 1 # the step electric field starts +td_tend 2 # the step electric field ends +td_gauss_freq 0.32 +td_gauss_phase 0.0 +td_gauss_sigma 0.5 +td_gauss_t0 1 +td_gauss_amp 0.01 + +# 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/17_NO_vel_TDDFT_GPU/KPT b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 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 new file mode 100644 index 0000000000..cf7f610eb0 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/README @@ -0,0 +1 @@ +test TDDFT velocity gauge output for periodic system diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/STRU b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/STRU new file mode 100644 index 0000000000..822d2c7cc6 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_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/17_NO_vel_TDDFT_GPU/refcurrent_total.dat b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.dat new file mode 100644 index 0000000000..c9f84ba227 --- /dev/null +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.dat @@ -0,0 +1,3 @@ +0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1 -9.0873653377507955e-16 3.9425556023172989e-16 -9.4623183996671908e-03 +2 -2.8433625051390163e-15 7.3755027825125381e-16 -6.7585654059417327e-03 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 new file mode 100644 index 0000000000..da8c639f1b --- /dev/null +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref @@ -0,0 +1,4 @@ +etotref -194.7716932784952 +etotperatomref -97.3858466392 +CompareCurrent_pass 0 +totaltimeref 6.74 diff --git a/tests/15_rtTDDFT_GPU/CASES_GPU.txt b/tests/15_rtTDDFT_GPU/CASES_GPU.txt new file mode 100644 index 0000000000..bbee16ea6a --- /dev/null +++ b/tests/15_rtTDDFT_GPU/CASES_GPU.txt @@ -0,0 +1,15 @@ +01_NO_KP_ocp_TDDFT_GPU +02_NO_CH_TDDFT_GPU +03_NO_CO_TDDFT_GPU +04_NO_CO_ocp_TDDFT_GPU +05_NO_cur_TDDFT_GPU +06_NO_dir_TDDFT_GPU +# 07_NO_EDM_TDDFT_GPU +09_NO_HEAV_TDDFT_GPU +10_NO_HHG_TDDFT_GPU +11_NO_O3_TDDFT_GPU +12_NO_re_TDDFT_GPU +14_NO_TRAP_TDDFT_GPU +15_NO_TRI_TDDFT_GPU +16_NO_vel_TDDFT_GPU +17_NO_vel_TDDFT_GPU diff --git a/tests/15_rtTDDFT_GPU/CMakeLists.txt b/tests/15_rtTDDFT_GPU/CMakeLists.txt new file mode 100644 index 0000000000..64b785684c --- /dev/null +++ b/tests/15_rtTDDFT_GPU/CMakeLists.txt @@ -0,0 +1,16 @@ +enable_testing() + +find_program(BASH bash) +if(ENABLE_ASAN) + add_test( + NAME 15_rtTDDFT_GPU_test_with_asan + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 2 -s true + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/15_rtTDDFT_GPU + ) +else() + add_test( + NAME 15_rtTDDFT_GPU + COMMAND ${BASH} ../integrate/Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 + WORKING_DIRECTORY ${ABACUS_TEST_DIR}/15_rtTDDFT_GPU + ) +endif()