mirror of https://github.com/triqs/dft_tools
[transport] Added new test case for transport code, some other minor changes
This commit is contained in:
Manuel Zingl
Priyanka Seth
parent
e1b8c4757b
commit
5c1783f692
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@ -0,0 +1,32 @@
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10
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0
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1
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21 25
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7.4074074625968933E-002
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1
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21 24
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0.22222222387790680
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1
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21 24
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0.22222222387790680
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1
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21 23
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0.22222222387790680
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1
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21 23
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0.44444444775581360
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1
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21 23
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0.22222222387790680
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1
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21 23
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7.4074074625968933E-002
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1
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21 23
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0.22222222387790680
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1
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21 23
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0.22222222387790680
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1
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21 23
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7.4074074625968933E-002
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@ -0,0 +1,625 @@
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Title
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Bravais Matrix:
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ATOMIC POSITIONS:
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4 0.00000000 3.63025000 0.00000000
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5 0.00000000 0.00000000 3.63025000
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PGLSYM: THE CRYSTAL SYSTEM IS CUBIC
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PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48
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PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48
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PGBSYM: SPACE GROUP IS SYMMORPHIC
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PGBSYM: SPACE GROUP CONTAINS INVERSION
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|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 -1.0000 0.0000 -0.0000
|
||||
0.0000 -0.0000 1.0000 -0.0000
|
||||
this is operation 42 in struct file
|
||||
Symmetry operation 43
|
||||
1.00000 0.00000 0.00000
|
||||
0.00000 0.00000 -1.00000
|
||||
0.00000 -1.00000 -0.00000
|
||||
0.00000 -0.00000 -0.00000
|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 -1.0000 -0.0000
|
||||
0.0000 -1.0000 -0.0000 -0.0000
|
||||
this is operation 43 in struct file
|
||||
Symmetry operation 44
|
||||
1.00000 0.00000 0.00000
|
||||
0.00000 -0.00000 -1.00000
|
||||
0.00000 1.00000 0.00000
|
||||
0.00000 0.00000 -0.00000
|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 -0.0000 1.0000 0.0000
|
||||
0.0000 -1.0000 0.0000 -0.0000
|
||||
this is operation 44 in struct file
|
||||
Symmetry operation 45
|
||||
1.00000 0.00000 0.00000
|
||||
0.00000 0.00000 1.00000
|
||||
0.00000 -1.00000 -0.00000
|
||||
0.00000 -0.00000 -0.00000
|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 0.0000 -1.0000 -0.0000
|
||||
0.0000 1.0000 -0.0000 -0.0000
|
||||
this is operation 45 in struct file
|
||||
Symmetry operation 46
|
||||
1.00000 0.00000 -0.00000
|
||||
0.00000 -0.00000 1.00000
|
||||
0.00000 1.00000 0.00000
|
||||
0.00000 0.00000 -0.00000
|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 -0.0000 1.0000 0.0000
|
||||
-0.0000 1.0000 0.0000 -0.0000
|
||||
this is operation 46 in struct file
|
||||
Symmetry operation 47
|
||||
1.00000 0.00000 0.00000
|
||||
0.00000 1.00000 0.00000
|
||||
0.00000 0.00000 -1.00000
|
||||
0.00000 0.00000 -0.00000
|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 0.0000 -1.0000 -0.0000
|
||||
this is operation 47 in struct file
|
||||
Symmetry operation 48
|
||||
1.00000 0.00000 0.00000
|
||||
0.00000 1.00000 0.00000
|
||||
0.00000 0.00000 1.00000
|
||||
0.00000 0.00000 0.00000
|
||||
1.0000 0.0000 0.0000 0.0000
|
||||
0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 0.0000 1.0000 0.0000
|
||||
this is operation 48 in struct file
|
||||
|
||||
|
||||
|
||||
DETERMINATION OF POINTGROUP FOR ALL POSITIONS
|
||||
Title
|
||||
1 3.6302500 3.6302500 3.6302500
|
||||
2 10.8907500 3.6302500 3.6302500
|
||||
3 3.6302500 10.8907500 3.6302500
|
||||
4 3.6302500 3.6302500 10.8907500
|
||||
Sr : 4 Atoms, Index 1 to 4
|
||||
5 0.0000000 0.0000000 0.0000000
|
||||
6 7.2605000 0.0000000 0.0000000
|
||||
7 0.0000000 7.2605000 0.0000000
|
||||
8 0.0000000 0.0000000 7.2605000
|
||||
V : 4 Atoms, Index 5 to 8
|
||||
9 3.6302500 0.0000000 0.0000000
|
||||
10 10.8907500 0.0000000 0.0000000
|
||||
11 3.6302500 7.2605000 0.0000000
|
||||
12 3.6302500 0.0000000 7.2605000
|
||||
13 0.0000000 3.6302500 0.0000000
|
||||
14 7.2605000 3.6302500 0.0000000
|
||||
15 0.0000000 10.8907500 0.0000000
|
||||
16 0.0000000 3.6302500 7.2605000
|
||||
17 0.0000000 0.0000000 3.6302500
|
||||
18 7.2605000 0.0000000 3.6302500
|
||||
19 0.0000000 7.2605000 3.6302500
|
||||
20 0.0000000 0.0000000 10.8907500
|
||||
O : 12 Atoms, Index 9 to 20
|
||||
number of atoms: 20
|
||||
|
||||
ATOM: 1
|
||||
Sr operation # 1 1
|
||||
Sr operation # 2 -1
|
||||
Sr operation # 3 2 || x
|
||||
Sr operation # 4 2 || y
|
||||
Sr operation # 5 2 || z
|
||||
Sr operation # 6 m n z
|
||||
Sr operation # 7 m n y
|
||||
Sr operation # 8 m n x
|
||||
Sr operation # 9 4 || x
|
||||
Sr operation # 10 4 || y
|
||||
Sr operation # 11 4 || z
|
||||
Sr operation # 12 m n 110
|
||||
Sr operation # 13 m n -110
|
||||
Sr operation # 14 m n 101
|
||||
Sr operation # 15 m n 011
|
||||
Sr operation # 16 m n -101
|
||||
Sr operation # 17 m n 0-11
|
||||
Sr operation # 18 2 || 110
|
||||
Sr operation # 19 2 || -110
|
||||
Sr operation # 20 2 || 101
|
||||
Sr operation # 21 2 || 011
|
||||
Sr operation # 22 2 || -101
|
||||
Sr operation # 23 2 || 0-11
|
||||
Sr operation # 24 3 || 111
|
||||
Sr operation # 25 3 || 11-1
|
||||
Sr operation # 26 3 || -111
|
||||
Sr operation # 27 3 || 1-11
|
||||
Sr operation # 28 S6 || 111
|
||||
Sr operation # 29 S6 || -1-11
|
||||
Sr operation # 30 S6 || 1-1-1
|
||||
Sr operation # 31 S6 || 1-11
|
||||
Sr operation # 32 S4 || x
|
||||
Sr operation # 33 S4 || y
|
||||
Sr operation # 34 S4 || z
|
||||
Sr operation # 35 4 || x
|
||||
Sr operation # 36 4 || y
|
||||
Sr operation # 37 4 || z
|
||||
Sr operation # 38 3 || 111
|
||||
Sr operation # 39 3 || 11-1
|
||||
Sr operation # 40 3 || -111
|
||||
Sr operation # 41 3 || 1-11
|
||||
Sr operation # 42 S6 || 111
|
||||
Sr operation # 43 S6 || -1-11
|
||||
Sr operation # 44 S6 || 1-1-1
|
||||
Sr operation # 45 S6 || 1-11
|
||||
Sr operation # 46 S4 || x
|
||||
Sr operation # 47 S4 || y
|
||||
Sr operation # 48 S4 || z
|
||||
pointgroup is m3m (pos. iatnr!!)
|
||||
axes should be: any
|
||||
z-rotation vector: 0.0000 0.0000 1.0000
|
||||
y-rotation vector: 0.0000 0.0000 0.0000 0
|
||||
LOCAL ROT MATRIX: NEW OLD
|
||||
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
|
||||
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
|
||||
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
|
||||
lm: 0 0 4 0 4 4 6 0 6 4
|
||||
==============================================
|
||||
|
||||
ATOM: 2
|
||||
V operation # 1 1
|
||||
V operation # 2 -1
|
||||
V operation # 3 2 || x
|
||||
V operation # 4 2 || y
|
||||
V operation # 5 2 || z
|
||||
V operation # 6 m n z
|
||||
V operation # 7 m n y
|
||||
V operation # 8 m n x
|
||||
V operation # 9 4 || x
|
||||
V operation # 10 4 || y
|
||||
V operation # 11 4 || z
|
||||
V operation # 12 m n 110
|
||||
V operation # 13 m n -110
|
||||
V operation # 14 m n 101
|
||||
V operation # 15 m n 011
|
||||
V operation # 16 m n -101
|
||||
V operation # 17 m n 0-11
|
||||
V operation # 18 2 || 110
|
||||
V operation # 19 2 || -110
|
||||
V operation # 20 2 || 101
|
||||
V operation # 21 2 || 011
|
||||
V operation # 22 2 || -101
|
||||
V operation # 23 2 || 0-11
|
||||
V operation # 24 3 || 111
|
||||
V operation # 25 3 || 11-1
|
||||
V operation # 26 3 || -111
|
||||
V operation # 27 3 || 1-11
|
||||
V operation # 28 S6 || 111
|
||||
V operation # 29 S6 || -1-11
|
||||
V operation # 30 S6 || 1-1-1
|
||||
V operation # 31 S6 || 1-11
|
||||
V operation # 32 S4 || x
|
||||
V operation # 33 S4 || y
|
||||
V operation # 34 S4 || z
|
||||
V operation # 35 4 || x
|
||||
V operation # 36 4 || y
|
||||
V operation # 37 4 || z
|
||||
V operation # 38 3 || 111
|
||||
V operation # 39 3 || 11-1
|
||||
V operation # 40 3 || -111
|
||||
V operation # 41 3 || 1-11
|
||||
V operation # 42 S6 || 111
|
||||
V operation # 43 S6 || -1-11
|
||||
V operation # 44 S6 || 1-1-1
|
||||
V operation # 45 S6 || 1-11
|
||||
V operation # 46 S4 || x
|
||||
V operation # 47 S4 || y
|
||||
V operation # 48 S4 || z
|
||||
pointgroup is m3m (pos. iatnr!!)
|
||||
axes should be: any
|
||||
z-rotation vector: 0.0000 0.0000 1.0000
|
||||
y-rotation vector: 0.0000 0.0000 0.0000 0
|
||||
LOCAL ROT MATRIX: NEW OLD
|
||||
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
|
||||
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
|
||||
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
|
||||
lm: 0 0 4 0 4 4 6 0 6 4
|
||||
==============================================
|
||||
|
||||
ATOM: -3
|
||||
O operation # 1 1
|
||||
O operation # 2 -1
|
||||
O operation # 3 2 || x
|
||||
O operation # 4 2 || y
|
||||
O operation # 5 2 || z
|
||||
O operation # 6 m n z
|
||||
O operation # 7 m n y
|
||||
O operation # 8 m n x
|
||||
O operation # 9 4 || x
|
||||
O operation # 15 m n 011
|
||||
O operation # 17 m n 0-11
|
||||
O operation # 21 2 || 011
|
||||
O operation # 23 2 || 0-11
|
||||
O operation # 32 S4 || x
|
||||
O operation # 35 4 || x
|
||||
O operation # 46 S4 || x
|
||||
pointgroup is 4/mmm (neg. iatnr!!)
|
||||
axes should be: 4 || z, m n z, m n x
|
||||
z-rotation vector: 1.0000 0.0000 0.0000
|
||||
y-rotation vector: 0.0000 1.0000 0.0000 2
|
||||
LOCAL ROT MATRIX: NEW OLD
|
||||
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
|
||||
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
|
||||
-1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000
|
||||
lm: 0 0 2 0 4 0 4 4 6 0 6 4
|
||||
==============================================
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,217 @@
|
|||
Title
|
||||
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
|
||||
MODE OF CALC=RELA unit=bohr
|
||||
7.260500 7.260500 7.260500 90.000000 90.000000 90.000000
|
||||
ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
|
||||
MULT= 1 ISPLIT= 2
|
||||
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
|
||||
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
||||
0.0000000 1.0000000 0.0000000
|
||||
0.0000000 0.0000000 1.0000000
|
||||
ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000
|
||||
MULT= 1 ISPLIT= 2
|
||||
V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
|
||||
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
||||
0.0000000 1.0000000 0.0000000
|
||||
0.0000000 0.0000000 1.0000000
|
||||
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
|
||||
MULT= 3 ISPLIT=-2
|
||||
-3: X=0.00000000 Y=0.50000000 Z=0.00000000
|
||||
-3: X=0.00000000 Y=0.00000000 Z=0.50000000
|
||||
O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
|
||||
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
|
||||
0.0000000 1.0000000 0.0000000
|
||||
-1.0000000 0.0000000 0.0000000
|
||||
48 NUMBER OF SYMMETRY OPERATIONS
|
||||
-1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
1
|
||||
-1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
2
|
||||
-1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
3
|
||||
-1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
4
|
||||
-1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
5
|
||||
-1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
6
|
||||
-1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
7
|
||||
-1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
8
|
||||
0-1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
9
|
||||
0-1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
10
|
||||
0 0-1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
11
|
||||
0 0 1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
12
|
||||
0 0-1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
13
|
||||
0 0 1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
14
|
||||
0 1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
15
|
||||
0 1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
16
|
||||
0-1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
17
|
||||
0-1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
18
|
||||
0 0-1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
19
|
||||
0 0 1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
20
|
||||
0 0-1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
21
|
||||
0 0 1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
22
|
||||
0 1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
23
|
||||
0 1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
-1 0 0 0.00000000
|
||||
24
|
||||
0-1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
25
|
||||
0-1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
26
|
||||
0 0-1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
27
|
||||
0 0 1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
28
|
||||
0 0-1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
29
|
||||
0 0 1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
30
|
||||
0 1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
31
|
||||
0 1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
32
|
||||
0-1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
33
|
||||
0-1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
34
|
||||
0 0-1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
35
|
||||
0 0 1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
36
|
||||
0 0-1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
37
|
||||
0 0 1 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
38
|
||||
0 1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
39
|
||||
0 1 0 0.00000000
|
||||
1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
40
|
||||
1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
41
|
||||
1 0 0 0.00000000
|
||||
0-1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
42
|
||||
1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
43
|
||||
1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
0-1 0 0.00000000
|
||||
44
|
||||
1 0 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
45
|
||||
1 0 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
0 1 0 0.00000000
|
||||
46
|
||||
1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
0 0-1 0.00000000
|
||||
47
|
||||
1 0 0 0.00000000
|
||||
0 1 0 0.00000000
|
||||
0 0 1 0.00000000
|
||||
48
|
||||
Binary file not shown.
Binary file not shown.
|
|
@ -0,0 +1,43 @@
|
|||
################################################################################
|
||||
#
|
||||
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||||
#
|
||||
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
||||
#
|
||||
# TRIQS is free software: you can redistribute it and/or modify it under the
|
||||
# terms of the GNU General Public License as published by the Free Software
|
||||
# Foundation, either version 3 of the License, or (at your option) any later
|
||||
# version.
|
||||
#
|
||||
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
|
||||
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
|
||||
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
|
||||
# details.
|
||||
#
|
||||
# You should have received a copy of the GNU General Public License along with
|
||||
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
################################################################################
|
||||
|
||||
from numpy import *
|
||||
from pytriqs.applications.dft.converters.wien2k_converter import *
|
||||
from pytriqs.applications.dft.sumk_dft import *
|
||||
from pytriqs.applications.dft.sumk_dft_tools import *
|
||||
|
||||
beta = 40
|
||||
|
||||
Converter = Wien2kConverter(filename='SrVO3', repacking=True)
|
||||
Converter.convert_dmft_input()
|
||||
Converter.convert_transport_input()
|
||||
Converter.convert_parproj_input()
|
||||
|
||||
SK = SumkDFTTools(hdf_file='SrVO3.h5', use_dft_blocks=True)
|
||||
|
||||
ar = HDFArchive('SrVO3_Sigma.h5', 'a')
|
||||
Sigma = ar['dmft_transp_output']['Sigma']
|
||||
SK.put_Sigma(Sigma_imp = [Sigma])
|
||||
del ar
|
||||
|
||||
SK.transport_distribution(dir_list=[(0,0)], broadening=0.0, energywindow=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, DFT_only=False, save_hdf=False)
|
||||
SK.hdf_file = 'srvo3_transp.output.h5'
|
||||
SK.conductivity_and_seebeck(beta=beta, read_hdf=False, res_subgrp='results')
|
||||
Loading…
Reference in New Issue