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https://github.com/pfloos/quack
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fix bug in BSE triplet
This commit is contained in:
parent
da8ef4fa5b
commit
b6bbeb3f3b
240
examples/basis.CN3.aug-cc-pvtz
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240
examples/basis.CN3.aug-cc-pvtz
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192
examples/basis.acrolein.aug-cc-pvdz
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192
examples/basis.acrolein.aug-cc-pvdz
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1 9
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218
examples/basis.butadiene.aug-cc-pvdz
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218
examples/basis.butadiene.aug-cc-pvdz
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1 9
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S 8
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|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
3 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
4 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
5 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
6 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
7 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
8 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
9 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
10 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
166
examples/basis.diacetylene.aug-cc-pvdz
Normal file
166
examples/basis.diacetylene.aug-cc-pvdz
Normal file
|
|
@ -0,0 +1,166 @@
|
|||
1 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
2 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
3 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
4 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
5 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
6 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
166
examples/basis.glyoxal.aug-cc-pvdz
Normal file
166
examples/basis.glyoxal.aug-cc-pvdz
Normal file
|
|
@ -0,0 +1,166 @@
|
|||
1 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
2 9
|
||||
S 8
|
||||
1 6665.0000000 0.0006920
|
||||
2 1000.0000000 0.0053290
|
||||
3 228.0000000 0.0270770
|
||||
4 64.7100000 0.1017180
|
||||
5 21.0600000 0.2747400
|
||||
6 7.4950000 0.4485640
|
||||
7 2.7970000 0.2850740
|
||||
8 0.5215000 0.0152040
|
||||
S 8
|
||||
1 6665.0000000 -0.0001460
|
||||
2 1000.0000000 -0.0011540
|
||||
3 228.0000000 -0.0057250
|
||||
4 64.7100000 -0.0233120
|
||||
5 21.0600000 -0.0639550
|
||||
6 7.4950000 -0.1499810
|
||||
7 2.7970000 -0.1272620
|
||||
8 0.5215000 0.5445290
|
||||
S 1
|
||||
1 0.1596000 1.0000000
|
||||
S 1
|
||||
1 0.0469000 1.0000000
|
||||
P 3
|
||||
1 9.4390000 0.0381090
|
||||
2 2.0020000 0.2094800
|
||||
3 0.5456000 0.5085570
|
||||
P 1
|
||||
1 0.1517000 1.0000000
|
||||
P 1
|
||||
1 0.0404100 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
D 1
|
||||
1 0.1510000 1.0000000
|
||||
3 9
|
||||
S 8
|
||||
1 11720.0000000 0.0007100
|
||||
2 1759.0000000 0.0054700
|
||||
3 400.8000000 0.0278370
|
||||
4 113.7000000 0.1048000
|
||||
5 37.0300000 0.2830620
|
||||
6 13.2700000 0.4487190
|
||||
7 5.0250000 0.2709520
|
||||
8 1.0130000 0.0154580
|
||||
S 8
|
||||
1 11720.0000000 -0.0001600
|
||||
2 1759.0000000 -0.0012630
|
||||
3 400.8000000 -0.0062670
|
||||
4 113.7000000 -0.0257160
|
||||
5 37.0300000 -0.0709240
|
||||
6 13.2700000 -0.1654110
|
||||
7 5.0250000 -0.1169550
|
||||
8 1.0130000 0.5573680
|
||||
S 1
|
||||
1 0.3023000 1.0000000
|
||||
S 1
|
||||
1 0.0789600 1.0000000
|
||||
P 3
|
||||
1 17.7000000 0.0430180
|
||||
2 3.8540000 0.2289130
|
||||
3 1.0460000 0.5087280
|
||||
P 1
|
||||
1 0.2753000 1.0000000
|
||||
P 1
|
||||
1 0.0685600 1.0000000
|
||||
D 1
|
||||
1 1.1850000 1.0000000
|
||||
D 1
|
||||
1 0.3320000 1.0000000
|
||||
4 9
|
||||
S 8
|
||||
1 11720.0000000 0.0007100
|
||||
2 1759.0000000 0.0054700
|
||||
3 400.8000000 0.0278370
|
||||
4 113.7000000 0.1048000
|
||||
5 37.0300000 0.2830620
|
||||
6 13.2700000 0.4487190
|
||||
7 5.0250000 0.2709520
|
||||
8 1.0130000 0.0154580
|
||||
S 8
|
||||
1 11720.0000000 -0.0001600
|
||||
2 1759.0000000 -0.0012630
|
||||
3 400.8000000 -0.0062670
|
||||
4 113.7000000 -0.0257160
|
||||
5 37.0300000 -0.0709240
|
||||
6 13.2700000 -0.1654110
|
||||
7 5.0250000 -0.1169550
|
||||
8 1.0130000 0.5573680
|
||||
S 1
|
||||
1 0.3023000 1.0000000
|
||||
S 1
|
||||
1 0.0789600 1.0000000
|
||||
P 3
|
||||
1 17.7000000 0.0430180
|
||||
2 3.8540000 0.2289130
|
||||
3 1.0460000 0.5087280
|
||||
P 1
|
||||
1 0.2753000 1.0000000
|
||||
P 1
|
||||
1 0.0685600 1.0000000
|
||||
D 1
|
||||
1 1.1850000 1.0000000
|
||||
D 1
|
||||
1 0.3320000 1.0000000
|
||||
5 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
6 5
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
S 1
|
||||
1 0.0297400 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
P 1
|
||||
1 0.1410000 1.0000000
|
||||
|
|
@ -2,4 +2,4 @@
|
|||
2 1 1 0 0
|
||||
# Znuc x y z
|
||||
H 0. 0. 0.
|
||||
H 0. 0. 10.1
|
||||
H 0. 0. 1.4
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
# nAt nEla nElb nCore nRyd
|
||||
2 1 1 0 0
|
||||
# Znuc x y z
|
||||
He 0. 0. -0.5
|
||||
H 0. 0. +0.5
|
||||
He 0. 0. 0.0
|
||||
H 0. 0. 1.4632
|
||||
|
|
|
|||
11
examples/molecule.acrolein
Normal file
11
examples/molecule.acrolein
Normal file
|
|
@ -0,0 +1,11 @@
|
|||
# nAt nEla nElb nCore nRyd
|
||||
8 15 15 0 0
|
||||
# Znuc x y z
|
||||
C -1.11645072 -0.68348783 0.00000000
|
||||
C 1.20647847 0.83714564 0.00000000
|
||||
C 3.46831059 -0.28872636 0.00000000
|
||||
O -3.23666415 0.19187203 0.00000000
|
||||
H -0.80613858 -2.74747338 0.00000000
|
||||
H 0.98699813 2.86613511 0.00000000
|
||||
H 5.20930864 0.77443560 0.00000000
|
||||
H 3.60951559 -2.33000749 0.00000000
|
||||
9
examples/molecule.diacetylene
Normal file
9
examples/molecule.diacetylene
Normal file
|
|
@ -0,0 +1,9 @@
|
|||
# nAt nEla nElb nCore nRyd
|
||||
6 13 13 0 0
|
||||
# Znuc x y z
|
||||
C 0.00000000 0.00000000 1.29447700
|
||||
C 0.00000000 0.00000000 -1.29447700
|
||||
C 0.00000000 0.00000000 3.58448429
|
||||
C 0.00000000 0.00000000 -3.58448429
|
||||
H 0.00000000 0.00000000 5.58943003
|
||||
H 0.00000000 0.00000000 -5.58943003
|
||||
9
examples/molecule.glyoxal
Normal file
9
examples/molecule.glyoxal
Normal file
|
|
@ -0,0 +1,9 @@
|
|||
# nAt nEla nElb nCore nRyd
|
||||
6 15 15 0 0
|
||||
# Znuc x y z
|
||||
C 1.21360282 0.75840215 0.00000000
|
||||
C -1.21360282 -0.75840215 0.00000000
|
||||
O 3.25581408 -0.26453186 0.00000000
|
||||
O -3.25581408 0.26453186 0.00000000
|
||||
H 0.96135276 2.81883243 0.00000000
|
||||
H -0.96135276 -2.81883243 0.00000000
|
||||
127
input/basis
127
input/basis
|
|
@ -1,64 +1,71 @@
|
|||
1 6
|
||||
S 9
|
||||
1 9.046000E+03 7.000000E-04
|
||||
2 1.357000E+03 5.389000E-03
|
||||
3 3.093000E+02 2.740600E-02
|
||||
4 8.773000E+01 1.032070E-01
|
||||
5 2.856000E+01 2.787230E-01
|
||||
6 1.021000E+01 4.485400E-01
|
||||
7 3.838000E+00 2.782380E-01
|
||||
8 7.466000E-01 1.544000E-02
|
||||
9 2.248000E-01 -2.864000E-03
|
||||
S 9
|
||||
1 9.046000E+03 -1.530000E-04
|
||||
2 1.357000E+03 -1.208000E-03
|
||||
3 3.093000E+02 -5.992000E-03
|
||||
4 8.773000E+01 -2.454400E-02
|
||||
5 2.856000E+01 -6.745900E-02
|
||||
6 1.021000E+01 -1.580780E-01
|
||||
7 3.838000E+00 -1.218310E-01
|
||||
8 7.466000E-01 5.490030E-01
|
||||
9 2.248000E-01 5.788150E-01
|
||||
1 9
|
||||
S 8
|
||||
1 9046.0000000 0.0007000
|
||||
2 1357.0000000 0.0053890
|
||||
3 309.3000000 0.0274060
|
||||
4 87.7300000 0.1032070
|
||||
5 28.5600000 0.2787230
|
||||
6 10.2100000 0.4485400
|
||||
7 3.8380000 0.2782380
|
||||
8 0.7466000 0.0154400
|
||||
S 8
|
||||
1 9046.0000000 -0.0001530
|
||||
2 1357.0000000 -0.0012080
|
||||
3 309.3000000 -0.0059920
|
||||
4 87.7300000 -0.0245440
|
||||
5 28.5600000 -0.0674590
|
||||
6 10.2100000 -0.1580780
|
||||
7 3.8380000 -0.1218310
|
||||
8 0.7466000 0.5490030
|
||||
S 1
|
||||
1 2.248000E-01 1.000000E+00
|
||||
P 4
|
||||
1 1.355000E+01 3.991900E-02
|
||||
2 2.917000E+00 2.171690E-01
|
||||
3 7.973000E-01 5.103190E-01
|
||||
4 2.185000E-01 4.622140E-01
|
||||
P 1
|
||||
1 2.185000E-01 1.000000E+00
|
||||
D 1
|
||||
1 8.170000E-01 1.0000000
|
||||
2 6
|
||||
S 9
|
||||
1 9.046000E+03 7.000000E-04
|
||||
2 1.357000E+03 5.389000E-03
|
||||
3 3.093000E+02 2.740600E-02
|
||||
4 8.773000E+01 1.032070E-01
|
||||
5 2.856000E+01 2.787230E-01
|
||||
6 1.021000E+01 4.485400E-01
|
||||
7 3.838000E+00 2.782380E-01
|
||||
8 7.466000E-01 1.544000E-02
|
||||
9 2.248000E-01 -2.864000E-03
|
||||
S 9
|
||||
1 9.046000E+03 -1.530000E-04
|
||||
2 1.357000E+03 -1.208000E-03
|
||||
3 3.093000E+02 -5.992000E-03
|
||||
4 8.773000E+01 -2.454400E-02
|
||||
5 2.856000E+01 -6.745900E-02
|
||||
6 1.021000E+01 -1.580780E-01
|
||||
7 3.838000E+00 -1.218310E-01
|
||||
8 7.466000E-01 5.490030E-01
|
||||
9 2.248000E-01 5.788150E-01
|
||||
1 0.2248000 1.0000000
|
||||
S 1
|
||||
1 2.248000E-01 1.000000E+00
|
||||
P 4
|
||||
1 1.355000E+01 3.991900E-02
|
||||
2 2.917000E+00 2.171690E-01
|
||||
3 7.973000E-01 5.103190E-01
|
||||
4 2.185000E-01 4.622140E-01
|
||||
1 0.0612400 1.0000000
|
||||
P 3
|
||||
1 13.5500000 0.0399190
|
||||
2 2.9170000 0.2171690
|
||||
3 0.7973000 0.5103190
|
||||
P 1
|
||||
1 2.185000E-01 1.000000E+00
|
||||
1 0.2185000 1.0000000
|
||||
P 1
|
||||
1 0.0561100 1.0000000
|
||||
D 1
|
||||
1 8.170000E-01 1.0000000
|
||||
1 0.8170000 1.0000000
|
||||
D 1
|
||||
1 0.2300000 1.0000000
|
||||
2 9
|
||||
S 8
|
||||
1 9046.0000000 0.0007000
|
||||
2 1357.0000000 0.0053890
|
||||
3 309.3000000 0.0274060
|
||||
4 87.7300000 0.1032070
|
||||
5 28.5600000 0.2787230
|
||||
6 10.2100000 0.4485400
|
||||
7 3.8380000 0.2782380
|
||||
8 0.7466000 0.0154400
|
||||
S 8
|
||||
1 9046.0000000 -0.0001530
|
||||
2 1357.0000000 -0.0012080
|
||||
3 309.3000000 -0.0059920
|
||||
4 87.7300000 -0.0245440
|
||||
5 28.5600000 -0.0674590
|
||||
6 10.2100000 -0.1580780
|
||||
7 3.8380000 -0.1218310
|
||||
8 0.7466000 0.5490030
|
||||
S 1
|
||||
1 0.2248000 1.0000000
|
||||
S 1
|
||||
1 0.0612400 1.0000000
|
||||
P 3
|
||||
1 13.5500000 0.0399190
|
||||
2 2.9170000 0.2171690
|
||||
3 0.7973000 0.5103190
|
||||
P 1
|
||||
1 0.2185000 1.0000000
|
||||
P 1
|
||||
1 0.0561100 1.0000000
|
||||
D 1
|
||||
1 0.8170000 1.0000000
|
||||
D 1
|
||||
1 0.2300000 1.0000000
|
||||
|
||||
|
|
|
|||
|
|
@ -8,8 +8,8 @@
|
|||
T T
|
||||
# GF: maxSCF thresh DIIS n_diis lin renorm BSE TDA eta
|
||||
256 0.00001 T 5 T 3 T T 0.00367493
|
||||
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
|
||||
256 0.00001 T 5 F F T F F F T 0.00367493
|
||||
# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA_W TDA G0W GW0 lin eta
|
||||
256 0.00001 T 5 F F T F F F F T 0.00367493
|
||||
# ACFDT: AC Kx XBS
|
||||
F F T
|
||||
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||||
|
|
@ -12,6 +12,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: dRPA
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: singlet_manifold
|
||||
|
|
@ -77,7 +78,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||
|
||||
if(doXBS) then
|
||||
|
||||
call linear_response(ispin,dRPA,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
call linear_response(ispin,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||
|
||||
|
|
@ -123,7 +124,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
|
|||
|
||||
if(doXBS) then
|
||||
|
||||
call linear_response(ispin,dRPA,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
call linear_response(1,dRPA,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
|
||||
rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||
|
||||
|
|
|
|||
|
|
@ -78,4 +78,5 @@ subroutine AOtoMO_integral_transform(nBas,c,ERI_AO_basis,ERI_MO_basis)
|
|||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
end subroutine AOtoMO_integral_transform
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies
|
||||
|
|
@ -8,6 +8,7 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
|
|
@ -52,9 +53,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||
ispin = 1
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute RPA screening
|
||||
! Compute (singlet) RPA screening
|
||||
|
||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||
|
||||
|
|
@ -99,9 +100,9 @@ subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
|||
ispin = 2
|
||||
EcBSE(ispin) = 0d0
|
||||
|
||||
! Compute RPA screening
|
||||
! Compute (singlet) RPA screening
|
||||
|
||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
call linear_response(1,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
||||
rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
|
||||
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, &
|
||||
subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
|
||||
linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||
|
||||
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
|
||||
|
|
@ -12,6 +12,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
|
|||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
|
|
@ -210,7 +211,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
|
|||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||
|
||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
@ -245,7 +246,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
|
|||
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
||||
singlet_manifold,triplet_manifold,linearize,eta, &
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
|
||||
singlet_manifold,triplet_manifold,linearize,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eGW)
|
||||
|
||||
! Perform G0W0 calculation
|
||||
|
|
@ -16,6 +16,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
logical,intent(in) :: COHSEX
|
||||
logical,intent(in) :: SOSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
|
|
@ -34,7 +35,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
|
||||
! Local variables
|
||||
|
||||
logical :: print_W = .false.
|
||||
logical :: print_W = .true.
|
||||
integer :: ispin
|
||||
double precision :: EcRPA(nspin)
|
||||
double precision :: EcBSE(nspin)
|
||||
|
|
@ -72,6 +73,16 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
||||
write(*,*)
|
||||
|
||||
! TDA for W
|
||||
|
||||
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
|
||||
! Spin manifold
|
||||
|
||||
ispin = 1
|
||||
|
|
@ -83,7 +94,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
|
||||
! Compute linear response
|
||||
|
||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
|
@ -125,15 +136,16 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
|
||||
! Dump results
|
||||
|
||||
if(print_W) call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||
if(print_W) call print_excitation('RPA@G0W0 ',ispin,nS,Omega(:,ispin))
|
||||
|
||||
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1)
|
||||
|
|
@ -151,7 +163,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
@ -186,7 +198,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
|||
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
|
|||
|
|
@ -101,7 +101,7 @@ program QuAcK
|
|||
|
||||
integer :: maxSCF_GW,n_diis_GW
|
||||
double precision :: thresh_GW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW
|
||||
double precision :: eta_GW
|
||||
|
||||
integer :: nMC,nEq,nWalk,nPrint,iSeed
|
||||
|
|
@ -147,7 +147,7 @@ program QuAcK
|
|||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||
BSE_GF,TDA_GF,eta_GF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
|
||||
|
|
@ -671,8 +671,8 @@ program QuAcK
|
|||
if(doG0W0) then
|
||||
|
||||
call cpu_time(start_G0W0)
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_G0W0)
|
||||
|
||||
|
|
@ -690,7 +690,7 @@ program QuAcK
|
|||
|
||||
call cpu_time(start_evGW)
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_MO,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_evGW)
|
||||
|
||||
|
|
@ -708,7 +708,7 @@ program QuAcK
|
|||
|
||||
call cpu_time(start_qsGW)
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
|
||||
BSE_GW,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
BSE_GW,TDA_W,TDA_GW,G0W,GW0,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,PHF,cHF,eHF)
|
||||
call cpu_time(end_qsGW)
|
||||
|
||||
|
|
@ -727,8 +727,8 @@ program QuAcK
|
|||
if(doG0T0) then
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
|
|
@ -745,8 +745,8 @@ program QuAcK
|
|||
if(doevGT) then
|
||||
|
||||
call cpu_time(start_evGT)
|
||||
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE_GW,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE_GW,TDA_W,TDA_GW,singlet_manifold,triplet_manifold,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0T0)
|
||||
call cpu_time(end_evGT)
|
||||
|
||||
|
|
@ -862,8 +862,8 @@ program QuAcK
|
|||
! Long-range G0W0 calculation
|
||||
|
||||
call cpu_time(start_G0W0)
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI_ERF_MO,PHF,cHF,eHF,eG0W0)
|
||||
call cpu_time(end_G0W0)
|
||||
|
||||
|
|
@ -876,8 +876,8 @@ program QuAcK
|
|||
ERI_ERF_MO(:,:,:,:) = ERI_MO(:,:,:,:) - ERI_ERF_MO(:,:,:,:)
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE_GW,TDA_W,TDA_GW, &
|
||||
singlet_manifold,triplet_manifold,linGW,eta_GW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,eHF,eG0T0)
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
|
|
|
|||
|
|
@ -103,7 +103,7 @@ subroutine RPA(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
|||
write(*,*) '------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||
call ACFDT(exchange_kernel,.false.,.true.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
|
|||
|
|
@ -105,7 +105,7 @@ subroutine RPAx(doACFDT,exchange_kernel,singlet_manifold,triplet_manifold,eta, &
|
|||
write(*,*) '-------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||
call ACFDT(exchange_kernel,.false.,.false.,.false.,.false.,.false.,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,e,e,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, &
|
||||
subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_W,TDA,singlet_manifold,triplet_manifold, &
|
||||
eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eG0T0)
|
||||
|
||||
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
|
||||
|
|
@ -15,6 +16,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
|
|||
logical,intent(in) :: exchange_kernel
|
||||
logical,intent(in) :: doXBS
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: singlet_manifold
|
||||
logical,intent(in) :: triplet_manifold
|
||||
|
|
@ -257,7 +259,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
|
|||
|
||||
allocate(Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin),rho(nBas,nBas,nS,nspin))
|
||||
|
||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
@ -292,7 +294,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA,sin
|
|||
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGT,eGT,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
|
|
|||
|
|
@ -1,6 +1,5 @@
|
|||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,G0W,GW0, &
|
||||
singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
|
||||
subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0, &
|
||||
singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
|
||||
|
|
@ -20,6 +19,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
logical,intent(in) :: COHSEX
|
||||
logical,intent(in) :: SOSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: G0W
|
||||
logical,intent(in) :: GW0
|
||||
|
|
@ -78,6 +78,16 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
||||
write(*,*)
|
||||
|
||||
! TDA for W
|
||||
|
||||
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
|
||||
! Linear mixing
|
||||
|
||||
linear_mixing = .false.
|
||||
|
|
@ -112,7 +122,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
if(.not. GW0 .or. nSCF == 0) then
|
||||
|
||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
endif
|
||||
|
|
@ -217,7 +227,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
|
|
@ -245,7 +255,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
|||
|
||||
end if
|
||||
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
|
||||
|
||||
write(*,*)
|
||||
|
|
|
|||
|
|
@ -34,5 +34,4 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
|
|||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
end subroutine excitation_density
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
|
||||
COHSEX,SOSEX,BSE,TDA_W,TDA,G0W,GW0,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
|
|
@ -18,6 +18,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||
logical,intent(in) :: COHSEX
|
||||
logical,intent(in) :: SOSEX
|
||||
logical,intent(in) :: BSE
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: G0W
|
||||
logical,intent(in) :: GW0
|
||||
|
|
@ -100,6 +101,16 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||
if(COHSEX) write(*,*) 'COHSEX approximation activated!'
|
||||
write(*,*)
|
||||
|
||||
! TDA for W
|
||||
|
||||
if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
|
||||
write(*,*)
|
||||
|
||||
! TDA
|
||||
|
||||
if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!'
|
||||
write(*,*)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
|
||||
|
|
@ -141,7 +152,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||
|
||||
if(.not. GW0 .or. nSCF == 0) then
|
||||
|
||||
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||
|
||||
endif
|
||||
|
|
@ -259,7 +270,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
|||
|
||||
if(BSE) then
|
||||
|
||||
call Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
call Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
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write(*,*)
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@ -287,7 +298,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,Omega,XpY,XmY,rho,EcAC)
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||||
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||||
write(*,*)
|
||||
|
|
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|||
|
|
@ -4,7 +4,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
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maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,renormGF, &
|
||||
BSE_GF,TDA_GF,eta_GF, &
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW, &
|
||||
COHSEX,SOSEX,BSE_GW,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
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COHSEX,SOSEX,BSE_GW,TDA_W,TDA_GW,G0W,GW0,linGW,eta_GW, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
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||||
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||||
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|
@ -46,6 +46,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
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logical,intent(out) :: COHSEX
|
||||
logical,intent(out) :: SOSEX
|
||||
logical,intent(out) :: BSE_GW
|
||||
logical,intent(out) :: TDA_W
|
||||
logical,intent(out) :: TDA_GW
|
||||
logical,intent(out) :: G0W
|
||||
logical,intent(out) :: GW0
|
||||
|
|
@ -148,6 +149,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
COHSEX = .false.
|
||||
SOSEX = .false.
|
||||
BSE_GW = .false.
|
||||
TDA_W = .false.
|
||||
TDA_GW = .false.
|
||||
G0W = .false.
|
||||
GW0 = .false.
|
||||
|
|
@ -156,16 +158,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
|||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2, &
|
||||
answer3,answer4,answer5,answer6,answer7,answer8,eta_GW
|
||||
answer3,answer4,answer5,answer6,answer7,answer8,answer9,eta_GW
|
||||
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') COHSEX = .true.
|
||||
if(answer3 == 'T') SOSEX = .true.
|
||||
if(answer4 == 'T') BSE_GW = .true.
|
||||
if(answer5 == 'T') TDA_GW = .true.
|
||||
if(answer6 == 'T') G0W = .true.
|
||||
if(answer7 == 'T') GW0 = .true.
|
||||
if(answer8 == 'T') linGW = .true.
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') TDA_GW = .true.
|
||||
if(answer7 == 'T') G0W = .true.
|
||||
if(answer8 == 'T') GW0 = .true.
|
||||
if(answer9 == 'T') linGW = .true.
|
||||
if(.not.DIIS_GW) n_diis_GW = 1
|
||||
|
||||
! Options for adiabatic connection
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user