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Auto-deploy to gh_pages
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Chentao168 committed May 13, 2024
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45 changes: 45 additions & 0 deletions examples/tddft/absorption_H2_length/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix H2_absoprion
calculation md
esolver_type tddft
pseudo_dir ../../../tests/PP_ORB
orbital_dir ../../../tests/PP_ORB

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-6
scf_nmax 100

#Parameters (3.Basis)
basis_type lcao
gamma_only 0

#Parameters (4.Smearing)
smearing_method gauss

#Parameters (5.MD Parameters)
md_type nve
md_nstep 1000
md_dt 0.005
md_tfirst 0

#Parameters (6.Efield Parameters)
td_vext 1
td_stype 0

td_tstart 1
td_tend 1000

td_vext_dire 3 3
td_ttype 0 0
td_gauss_freq 3.66 1.22
td_gauss_phase 0.0 0.0
td_gauss_sigma 0.2 0.2
td_gauss_t0 300 300
td_gauss_amp 0.01 0.01

#Parameters (7.Output)
out_chg 1
out_efield 1
out_dipole 1
4 changes: 4 additions & 0 deletions examples/tddft/absorption_H2_length/KPT
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K_POINTS
0
Gamma
1 1 1 0 0 0
23 changes: 23 additions & 0 deletions examples/tddft/absorption_H2_length/STRU
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ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
1_H_gga_100Ry_7au_2s1p.orb

LATTICE_CONSTANT
1.8897261258369282

LATTICE_VECTORS
10.000100000 0.0000000000 0.0000000000
0.0000000000 10.006500000 0.0000000000
0.0000000000 0.0000000000 10.740000000

ATOMIC_POSITIONS
Direct

H
0.0000000000
2
0.4999950000 0.4996750000 0.5344510000 1 1 1 m 0 0 0
0.5000050000 0.5003250000 0.4655490000 1 1 1 m 0 0 0

47 changes: 47 additions & 0 deletions examples/tddft/absorption_H2_velocity/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix H2_absoprion
calculation md
esolver_type tddft
pseudo_dir ../../../tests/PP_ORB
orbital_dir ../../../tests/PP_ORB

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-6
scf_nmax 100

#Parameters (3.Basis)
basis_type lcao
gamma_only 0

#Parameters (4.Smearing)
smearing_method gauss

#Parameters (5.MD Parameters)
md_type nve
md_nstep 1000
md_dt 0.005
md_tfirst 0

#Parameters (6.Efield Parameters)
td_vext 1
td_stype 1

td_tstart 1
td_tend 1000
td_lcut1 0.01
td_lcut2 0.99

td_vext_dire 3 3
td_ttype 0 0
td_gauss_freq 3.66 1.22
td_gauss_phase 0.0 0.0
td_gauss_sigma 0.2 0.2
td_gauss_t0 300 300
td_gauss_amp 0.01 0.01

#Parameters (7.Output)
out_chg 1
out_efield 1
out_dipole 1
4 changes: 4 additions & 0 deletions examples/tddft/absorption_H2_velocity/KPT
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K_POINTS
0
Gamma
1 1 1 0 0 0
23 changes: 23 additions & 0 deletions examples/tddft/absorption_H2_velocity/STRU
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ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
1_H_gga_100Ry_7au_2s1p.orb

LATTICE_CONSTANT
1.8897261258369282

LATTICE_VECTORS
10.000100000 0.0000000000 0.0000000000
0.0000000000 10.006500000 0.0000000000
0.0000000000 0.0000000000 10.740000000

ATOMIC_POSITIONS
Direct

H
0.0000000000
2
0.4999950000 0.4996750000 0.5344510000 1 1 1 m 0 0 0
0.5000050000 0.5003250000 0.4655490000 1 1 1 m 0 0 0

31 changes: 31 additions & 0 deletions examples/tddft/occupation/INPUT
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INPUT_PARAMETERS
#Parameters (1.General)
suffix H2_ocp
calculation md
esolver_type tddft
nbands 5
nspin 1
pseudo_dir ../../../tests/PP_ORB
orbital_dir ../../../tests/PP_ORB

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-6
scf_nmax 100

#Parameters (3.Basis)
basis_type lcao
gamma_only 0

#Parameters (4.Smearing)
smearing_method gauss

#Parameters (5.MD Parameters)
md_type nve
md_nstep 1000
md_dt 0.05
md_tfirst 0

#Parameters (6.Occupation Parameters)
ocp 1
ocp_set 1 1 0 0 0
31 changes: 31 additions & 0 deletions examples/tddft/occupation/INPUT-1
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INPUT_PARAMETERS
#Parameters (1.General)
suffix H2_ocp
calculation md
esolver_type tddft
nbands 5
nspin 1
pseudo_dir ../../../tests/PP_ORB
orbital_dir ../../../tests/PP_ORB

#Parameters (2.Iteration)
ecutwfc 60
scf_thr 1e-6
scf_nmax 100

#Parameters (3.Basis)
basis_type lcao
gamma_only 0

#Parameters (4.Smearing)
smearing_method gauss

#Parameters (5.MD Parameters)
md_type nve
md_nstep 1000
md_dt 0.05
md_tfirst 0

#Parameters (6.Occupation Parameters)
ocp 1
ocp_set 2 0 0 0 0
4 changes: 4 additions & 0 deletions examples/tddft/occupation/KPT
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K_POINTS
0
Gamma
1 1 1 0 0 0
22 changes: 22 additions & 0 deletions examples/tddft/occupation/STRU
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ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.0.upf upf201

NUMERICAL_ORBITAL
H_gga_6au_100Ry_2s1p.orb

LATTICE_CONSTANT
1

LATTICE_VECTORS
20 0 0 #latvec1
0 20 0 #latvec2
0 0 20 #latvec3

ATOMIC_POSITIONS
Cartesian

H #label
0 #magnetism
2 #number of atoms
10.1504894046 10.5605348613 9.75031266064 m 1 1 1 v -0.000527479338344 -0.000734998733316 -0.000325252585153
10.7295105954 10.3194651387 11.1296873394 m 1 1 1 v 0.000527479338344 0.000734998733316 0.000325252585153
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