!3 Add examples for tddft calculation

Merge pull request !3 from 赵昊天/master
MCresearch · May 13, 2024 · 9a41180 · 9a41180
2 parents 8de7ca6 + a910283
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diff --git a/examples/tddft/absorption_H2_length/INPUT b/examples/tddft/absorption_H2_length/INPUT
@@ -0,0 +1,45 @@
+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
diff --git a/examples/tddft/absorption_H2_length/KPT b/examples/tddft/absorption_H2_length/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/tddft/absorption_H2_length/STRU b/examples/tddft/absorption_H2_length/STRU
@@ -0,0 +1,23 @@
+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
+
diff --git a/examples/tddft/absorption_H2_velocity/INPUT b/examples/tddft/absorption_H2_velocity/INPUT
@@ -0,0 +1,47 @@
+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
diff --git a/examples/tddft/absorption_H2_velocity/KPT b/examples/tddft/absorption_H2_velocity/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/tddft/absorption_H2_velocity/STRU b/examples/tddft/absorption_H2_velocity/STRU
@@ -0,0 +1,23 @@
+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
+
diff --git a/examples/tddft/occupation/INPUT b/examples/tddft/occupation/INPUT
@@ -0,0 +1,31 @@
+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
diff --git a/examples/tddft/occupation/INPUT-1 b/examples/tddft/occupation/INPUT-1
@@ -0,0 +1,31 @@
+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
diff --git a/examples/tddft/occupation/KPT b/examples/tddft/occupation/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/tddft/occupation/STRU b/examples/tddft/occupation/STRU
@@ -0,0 +1,22 @@
+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