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Test: Update CI/CD tests for RT-TDDFT and add hybrid gauge and parameter td_dt tests for CPU and GPU #6776

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Merged
mohanchen merged 2 commits into from
Dec 12, 2025
Merged

Test: Update CI/CD tests for RT-TDDFT and add hybrid gauge and parameter td_dt tests for CPU and GPU #6776

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8e5e728
Update RT-TDDFT tests
AsTonyshment Dec 11, 2025
c24aec9
Add test 18_NO_hyb_TDDFT for both CPU and GPU
AsTonyshment Dec 12, 2025
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4 changes: 2 additions & 2 deletions tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
12 changes: 6 additions & 6 deletions tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/05_NO_cur_TDDFT/README
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@@ -1 +1 @@
test TDDFT length-gauge current output for non-periodic system
Test RT-TDDFT length gauge current output for non-periodic system
2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
4 changes: 2 additions & 2 deletions tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT
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Expand Up @@ -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
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4 changes: 2 additions & 2 deletions tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT
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Expand Up @@ -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
Expand All @@ -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
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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT
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Expand Up @@ -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
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2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/16_NO_vel_TDDFT/README
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test TDDFT velocity-gauge output for non-periodic system
Test RT-TDDFT velocity gauge output for non-periodic system
2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT
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Expand Up @@ -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

Expand Down
2 changes: 1 addition & 1 deletion tests/05_rtTDDFT/17_NO_vel_TDDFT/README
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test TDDFT velocity gauge output for periodic system
Test RT-TDDFT velocity gauge output for periodic system
40 changes: 40 additions & 0 deletions tests/05_rtTDDFT/18_NO_hyb_TDDFT/INPUT
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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
4 changes: 4 additions & 0 deletions tests/05_rtTDDFT/18_NO_hyb_TDDFT/KPT
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K_POINTS
0
Gamma
2 1 1 0 0 0
1 change: 1 addition & 0 deletions tests/05_rtTDDFT/18_NO_hyb_TDDFT/README
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Test RT-TDDFT hybrid gauge output and parameter td_dt for periodic system
22 changes: 22 additions & 0 deletions tests/05_rtTDDFT/18_NO_hyb_TDDFT/STRU
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@@ -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
11 changes: 11 additions & 0 deletions tests/05_rtTDDFT/18_NO_hyb_TDDFT/refcurrent_total.txt
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@@ -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
4 changes: 4 additions & 0 deletions tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref
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@@ -0,0 +1,4 @@
etotref -202.3030324186810
etotperatomref -101.1515162093
CompareCurrent_pass 0
totaltimeref 6.74
1 change: 1 addition & 0 deletions tests/05_rtTDDFT/CASES_CPU.txt
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Expand Up @@ -15,3 +15,4 @@
15_NO_TRI_TDDFT
16_NO_vel_TDDFT
17_NO_vel_TDDFT
18_NO_hyb_TDDFT
3 changes: 2 additions & 1 deletion tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/INPUT
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Expand Up @@ -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
Expand All @@ -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
2 changes: 1 addition & 1 deletion tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref
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@@ -1,4 +1,4 @@
etotref -18.06593168523523
etotref -18.06593168523521
etotperatomref -9.0329658426
totalforceref 40.752890
totalstressref 72.113950
Expand Down
3 changes: 3 additions & 0 deletions ...s/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/INPUT → ...5_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/INPUT
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Expand Up @@ -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
Expand All @@ -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
0 tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/KPT → .../15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/KPT
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0 tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/STRU → ...15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/STRU
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5 changes: 3 additions & 2 deletions ...rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref → ...DDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref
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@@ -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
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