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Test: Change the left-handed lattice vectors in integrate tests and examples to right-handed.
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  • examples
    • band/lcao_Si2
    • charge_density/lcao_nspin1_Si2
    • density_matrix/lcao_nspin1_Si2
    • dos/lcao_Si2
    • lr-tddft/lcao_Si2
    • matrix_hs
    • mulliken/lcao_Si2
    • scf
    • stochastic/pw_Si2
    • vc-Si-Al-Nacl-example/a-Si2_diamond
    • vdw
    • wfc
  • source
    • module_io/test/support
    • module_psi/test/support
  • tests
    • integrate
      • 1001_NO_Si2_dzp_rdmft
      • 1003_NO_Hsoilds_dzp_rdmft
      • 1004_NO_H_dzp_rdmft
      • 101_PW_15_f_pseudopots
      • 101_PW_15_lowz
      • 101_PW_15_pseudopots_LDA
      • 101_PW_15_pseudopots_LibxcLDA
      • 101_PW_15_pseudopots
      • 101_PW_GTH_CF_CS_Si
      • 101_PW_OU_pseudopots
      • 101_PW_VW_pseudopots
      • 101_PW_upf201_pseudopots
      • 102_PW_CG
      • 102_PW_DA_davidson
      • 102_PW_DS_davsubspace_sca
      • 102_PW_DS_davsubspace
      • 102_PW_PINT_RKS
      • 105_PW_FX_smearing
      • 105_PW_M2_smearing
      • 106_PW_BD_chargemixing
      • 106_PW_KK_chargemixing
      • 106_PW_PK_chargemixing
      • 106_PW_PL_chargemixing
      • 106_PW_PU_chargemixing
      • 107_PW_CHG_mismatch
      • 107_PW_OBOD_MemSaver
      • 107_PW_OB_outputbands
      • 107_PW_OD_outputdos
      • 107_PW_OK
      • 107_PW_outWfcPw
      • 107_PW_outWfcR
      • 108_PW_RE_MB_NEW
      • 108_PW_RE_MB
      • 108_PW_RE_MG
      • 108_PW_RE
      • 109_PW_CR_fix_abc
      • 109_PW_CR_fix_ab
      • 109_PW_CR_fix_ac
      • 109_PW_CR_fix_a
      • 109_PW_CR_fix_bc
      • 109_PW_CR_fix_b
      • 109_PW_CR_fix_c
      • 109_PW_CR_moveatoms
      • 109_PW_CR
      • 110_PW_SY_symmetry
      • 111_PW_S2_elec_add
      • 111_PW_S2_elec_minus
      • 111_PW_elec_add
      • 111_PW_elec_minus
      • 114_PW_BD_15
      • 116_PW_scan_Si2_nspin2
      • 116_PW_scan_Si2
      • 117_PW_out_pot_nscf
      • 117_PW_out_pot
      • 119_PW_out_elf
      • 121_PW_KPAR
      • 123_PW_zero_atom
      • 133_PW_DJ_PK
      • 201_NO_15_f_pseudopots
      • 201_NO_15_pseudopots_kpar
      • 201_NO_15_pseudopots
      • 201_NO_GTH_CF_CS_Si
      • 201_NO_KP_15_CF_CS_Si
      • 201_NO_KP_DJ_Si
      • 201_NO_OU_pseudopots
      • 201_NO_upf201_pseudopots
      • 202_NO_KP_HP_hpseps
      • 205_NO_FX_smearing
      • 205_NO_M2_smearing
      • 206_NO_PK_chargemixing
      • 206_NO_PL_chargemixing
      • 206_NO_PU_chargemixing
      • 207_NO_KP_OB
      • 207_NO_KP_OD
      • 207_NO_KP_OH2
      • 207_NO_KP_OH_nscf
      • 207_NO_KP_OH
      • 207_NO_KP_OXC
      • 207_NO_OK
      • 208_NO_KP_CF_RE
      • 208_NO_KP_CS_CR
      • 208_NO_KP_RE_MB
      • 211_NO_S2_elec_add
      • 211_NO_S2_elec_minus
      • 211_NO_S2_nupdown0
      • 211_NO_elec_add
      • 211_NO_elec_minus
      • 216_NO_scan_Si2
      • 217_NO_out_pot_nscf
      • 217_NO_out_pot
      • 219_NO_out_elf
      • 220_NO_KP_QO
      • 223_NO_zero_atom
      • 291_NO_KP_LR
      • 301_NO_GO_15_CF_CS
      • 301_NO_GO_DJ_Si
      • 303_NO_GO_HP_15
      • 307_NO_GO_OH
      • 307_NO_GO_OXC
      • 308_NO_GO_CF_RE
      • 308_NO_GO_CS_CR
      • 308_NO_GO_RE_MB
      • 311_NO_GO_S2_elec_minus
      • 311_NO_GO_elec_minus
      • 316_NO_scan_Si2
      • 401_NP_KP_spd
      • 601_NO_TDDFT_vel_Si
      • 934_NO_Si2_dzp_GPU
      • 934_NO_Si2_dzp_neq_GPU
      • 934_NO_Si2_dzp_neq_ns2_GPU
      • 934_NO_Si2_dzp_neq_ns2_k_GPU
      • 934_NO_Si2_dzp_ns2_GPU
      • 934_NO_Si2_tzdp_GPU
      • 934_NO_Si2_tzdp_neq_GPU
      • 934_NO_Si2_tzdp_neq_ns2_GPU
      • 934_NO_Si2_tzdp_ns2_GPU
      • 935_NO_Si2_tzdp_ns2_k_GPU
    • libxc
      • Si_gammapoint_nspin1
      • Si_gammapoint_nspin2
      • Si_ksampling_nspin1
      • Si_ksampling_nspin2
    • performance/P010_si2_pw
  • tools/rt-tddft-tools/examples/ground-state-projection-Si

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152 files changed

+304
-304
lines changed

‎examples/band/lcao_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Cartesian //Cartesian or Direct coordinate.

‎examples/charge_density/lcao_nspin1_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Cartesian //Cartesian or Direct coordinate.

‎examples/density_matrix/lcao_nspin1_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Cartesian //Cartesian or Direct coordinate.

‎examples/dos/lcao_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Cartesian //Cartesian or Direct coordinate.

‎examples/lr-tddft/lcao_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -11,9 +11,9 @@ LATTICE_CONSTANT
1111
10.2 #Lattice constant
1212

1313
LATTICE_VECTORS
14-
0.5 0.5 0.0 #Lattice vector 1
14+
0.0 0.5 0.5 #Lattice vector 1
1515
0.5 0.0 0.5 #Lattice vector 2
16-
0.0 0.5 0.5 #Lattice vector 3
16+
0.5 0.5 0.0 #Lattice vector 3
1717

1818
ATOMIC_POSITIONS
1919
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)

‎examples/matrix_hs/out_hs2_multik/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Direct

‎examples/matrix_hs/out_hs_gammaonly/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
20 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Direct

‎examples/matrix_hs/out_hs_multik/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Direct

‎examples/matrix_hs/out_s_multik/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
88
10.2 // add lattice constant
99

1010
LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
1311
0.0 0.5 0.5
12+
0.5 0.0 0.5
13+
0.5 0.5 0.0
1414

1515
ATOMIC_POSITIONS
1616
Direct

‎examples/mulliken/lcao_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -11,9 +11,9 @@ LATTICE_CONSTANT
1111
10.2 #Lattice constant
1212

1313
LATTICE_VECTORS
14-
0.5 0.5 0.0 #Lattice vector 1
14+
0.0 0.5 0.5 #Lattice vector 1
1515
0.5 0.0 0.5 #Lattice vector 2
16-
0.0 0.5 0.5 #Lattice vector 3
16+
0.5 0.5 0.0 #Lattice vector 3
1717

1818
ATOMIC_POSITIONS
1919
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)

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