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Fix: Output a warning when the lattice vector is left-handed. (deepmodeling#5855)
* Fix: Warning Quit when the lattice vector is left-handed. * Test: Change the left-handed lattice vectors in integrate tests and examples to right-handed. * Test: Change the left-handed lattice vectors in integrate tests to right-handed * Test: Update several integrate tests again * Test: Update the result.ref of 108_PW_RE, 111_PW_elec_add, 116_PW_scan_Si2_npsin2, 120_PW_KP_MD_NPT, 170_PW_MD_2O, and mulliken.txt.ref of 211_NO_S2_nupdown0 * Refactor: Issue a warning but not terminating the program, turn the volume to positive and continue, similar to QE's approach.
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‎examples/band/lcao_Si2/STRU‎

Lines changed: 2 additions & 2 deletions
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@@ -8,9 +8,9 @@ LATTICE_CONSTANT
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10.2 // add lattice constant
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LATTICE_VECTORS
11-
0.5 0.5 0.0
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0.5 0.0 0.5
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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ATOMIC_POSITIONS
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Cartesian //Cartesian or Direct coordinate.

‎examples/charge_density/lcao_nspin1_Si2/STRU‎

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Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@ LATTICE_CONSTANT
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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

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ATOMIC_POSITIONS
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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
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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

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ATOMIC_POSITIONS
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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
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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

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ATOMIC_POSITIONS
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Cartesian //Cartesian or Direct coordinate.

‎examples/lr-tddft/lcao_Si2/STRU‎

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@@ -11,9 +11,9 @@ LATTICE_CONSTANT
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10.2 #Lattice constant
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LATTICE_VECTORS
14-
0.5 0.5 0.0 #Lattice vector 1
14+
0.0 0.5 0.5 #Lattice vector 1
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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
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)

‎examples/matrix_hs/out_hs2_multik/STRU‎

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@@ -8,9 +8,9 @@ LATTICE_CONSTANT
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10.2 // add lattice constant
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LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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Direct

‎examples/matrix_hs/out_hs_gammaonly/STRU‎

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20 // add lattice constant
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LATTICE_VECTORS
11-
0.5 0.5 0.0
12-
0.5 0.0 0.5
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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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
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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

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ATOMIC_POSITIONS
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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
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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

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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

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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

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ATOMIC_POSITIONS
1919
Cartesian #Cartesian(Unit is LATTICE_CONSTANT)

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