Skip to content

Commit 156ee88

Browse files
dzzz2001dzzz2001
authored
Merge branch 'develop' into gint-new
2 parents 7cfd5ef + e927eab commit 156ee88

File tree

277 files changed

+4244
-4387
lines changed

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

277 files changed

+4244
-4387
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)

0 commit comments

Comments
 (0)