mirror of
https://github.com/pfloos/quack
synced 2025-01-03 10:05:59 +01:00
BSE in ppRPA
This commit is contained in:
parent
941ab79dc1
commit
a985f27142
@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
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# Znuc x y z
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B 0. 0. 0.
|
B 0. 0. 0.
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F 0. 0. 2.385
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F 0. 0. 3.2
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@ -2,4 +2,4 @@
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2 9 9 0 0
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2 9 9 0 0
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# Znuc x y z
|
# Znuc x y z
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F 0. 0. 0.
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F 0. 0. 0.
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F 0. 0. 2.640
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F 0. 0. 2
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@ -2,4 +2,4 @@
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2 9 9 0 0
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2 9 9 0 0
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# Znuc x y z
|
# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 0.
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Cl 0. 0. 2.399
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Cl 0. 0. 3.2
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@ -2,4 +2,4 @@
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2 6 6 0 0
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2 6 6 0 0
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# Znuc x y z
|
# Znuc x y z
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Li 0. 0. 0.
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Li 0. 0. 0.
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F 0. 0. 2.965
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F 0. 0. 3.5
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@ -2,4 +2,4 @@
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2 2 2 0 0
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2 2 2 0 0
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# Znuc x y z
|
# Znuc x y z
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Li 0. 0. 0.
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Li 0. 0. 0.
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H 0. 0. 3.017
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H 0. 0. 3.5
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@ -2,4 +2,4 @@
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2 7 7 0 0
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2 7 7 0 0
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# Znuc x y z
|
# Znuc x y z
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N 0. 0. 0.
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N 0. 0. 0.
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N 0. 0. 2.065
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N 0. 0. 2.5
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140
input/basis
140
input/basis
@ -1,98 +1,74 @@
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1 15
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1 10
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S 9
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S 8
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1 6601.0000000 0.0001170
|
1 19500.0000000 0.0005070
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2 989.7000000 0.0009110
|
2 2923.0000000 0.0039230
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3 225.7000000 0.0047280
|
3 664.5000000 0.0202000
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4 64.2900000 0.0191970
|
4 187.5000000 0.0790100
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5 21.1800000 0.0630470
|
5 60.6200000 0.2304390
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6 7.7240000 0.1632080
|
6 21.4200000 0.4328720
|
||||||
7 3.0030000 0.3148270
|
7 7.9500000 0.3499640
|
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8 1.2120000 0.3939360
|
8 0.8815000 -0.0078920
|
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9 0.4930000 0.1969180
|
S 8
|
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S 9
|
1 19500.0000000 -0.0001170
|
||||||
1 6601.0000000 -0.0000180
|
2 2923.0000000 -0.0009120
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||||||
2 989.7000000 -0.0001420
|
3 664.5000000 -0.0047170
|
||||||
3 225.7000000 -0.0007410
|
4 187.5000000 -0.0190860
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4 64.2900000 -0.0030200
|
5 60.6200000 -0.0596550
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5 21.1800000 -0.0101230
|
6 21.4200000 -0.1400100
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6 7.7240000 -0.0270940
|
7 7.9500000 -0.1767820
|
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7 3.0030000 -0.0573590
|
8 0.8815000 0.6050430
|
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8 1.2120000 -0.0938950
|
|
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9 0.4930000 -0.1210910
|
|
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S 1
|
S 1
|
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1 0.0951500 1.0000000
|
1 2.2570000 1.0000000
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S 1
|
S 1
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1 0.0479100 1.0000000
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1 0.3041000 1.0000000
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S 1
|
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1 0.0222000 1.0000000
|
|
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P 3
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P 3
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1 6.2500000 0.0033880
|
1 43.8800000 0.0166650
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2 1.3700000 0.0193160
|
2 9.9260000 0.1044720
|
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3 0.3672000 0.0791040
|
3 2.9300000 0.3172600
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P 1
|
P 1
|
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1 0.1192000 1.0000000
|
1 0.9132000 1.0000000
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P 1
|
P 1
|
||||||
1 0.0447400 1.0000000
|
1 0.2672000 1.0000000
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P 1
|
|
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1 0.0179500 1.0000000
|
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D 1
|
D 1
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1 0.3440000 1.0000000
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1 3.1070000 1.0000000
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D 1
|
D 1
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1 0.1530000 1.0000000
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1 0.8550000 1.0000000
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D 1
|
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1 0.0680000 1.0000000
|
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F 1
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F 1
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1 0.2460000 1.0000000
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1 1.9170000 1.0000000
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F 1
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2 10
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1 0.1292000 1.0000000
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S 8
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G 1
|
1 19500.0000000 0.0005070
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1 0.2380000 1.0000000
|
2 2923.0000000 0.0039230
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2 15
|
3 664.5000000 0.0202000
|
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S 9
|
4 187.5000000 0.0790100
|
||||||
1 74530.0000000 0.0000950
|
5 60.6200000 0.2304390
|
||||||
2 11170.0000000 0.0007380
|
6 21.4200000 0.4328720
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3 2543.0000000 0.0038580
|
7 7.9500000 0.3499640
|
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4 721.0000000 0.0159260
|
8 0.8815000 -0.0078920
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5 235.9000000 0.0542890
|
S 8
|
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6 85.6000000 0.1495130
|
1 19500.0000000 -0.0001170
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7 33.5500000 0.3082520
|
2 2923.0000000 -0.0009120
|
||||||
8 13.9300000 0.3948530
|
3 664.5000000 -0.0047170
|
||||||
9 5.9150000 0.2110310
|
4 187.5000000 -0.0190860
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S 9
|
5 60.6200000 -0.0596550
|
||||||
1 74530.0000000 -0.0000220
|
6 21.4200000 -0.1400100
|
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2 11170.0000000 -0.0001720
|
7 7.9500000 -0.1767820
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3 2543.0000000 -0.0008910
|
8 0.8815000 0.6050430
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4 721.0000000 -0.0037480
|
|
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5 235.9000000 -0.0128620
|
|
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6 85.6000000 -0.0380610
|
|
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7 33.5500000 -0.0862390
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|
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8 13.9300000 -0.1558650
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9 5.9150000 -0.1109140
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S 1
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S 1
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1 1.8430000 1.0000000
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1 2.2570000 1.0000000
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S 1
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S 1
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1 0.7124000 1.0000000
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1 0.3041000 1.0000000
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S 1
|
|
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1 0.2637000 1.0000000
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P 3
|
P 3
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1 80.3900000 0.0063470
|
1 43.8800000 0.0166650
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2 18.6300000 0.0442040
|
2 9.9260000 0.1044720
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3 5.6940000 0.1685140
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3 2.9300000 0.3172600
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P 1
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P 1
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1 1.9530000 1.0000000
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1 0.9132000 1.0000000
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P 1
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P 1
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1 0.6702000 1.0000000
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1 0.2672000 1.0000000
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P 1
|
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1 0.2166000 1.0000000
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D 1
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D 1
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1 5.0140000 1.0000000
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1 3.1070000 1.0000000
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D 1
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D 1
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1 1.7250000 1.0000000
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1 0.8550000 1.0000000
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D 1
|
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1 0.5860000 1.0000000
|
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F 1
|
F 1
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1 3.5620000 1.0000000
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1 1.9170000 1.0000000
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F 1
|
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1 1.1480000 1.0000000
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G 1
|
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1 2.3760000 1.0000000
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@ -1,16 +1,16 @@
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# RHF UHF MOM
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# RHF UHF MOM
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T F F
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T F F
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# MP2 MP3 MP2-F12
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# MP2 MP3 MP2-F12
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F F F
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T F F
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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# CCD CCSD CCSD(T) ringCCD ladderCCD
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F F F F F
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F F F F F
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# CIS RPA RPAx ppRPA ADC
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# CIS RPA RPAx ppRPA ADC
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F F F F F
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T T T F F
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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F F F
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# G0T0 evGT qsGT
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T F F
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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# MCMP2
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F
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F
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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2 6 6 0 0
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2 9 9 0 0
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# Znuc x y z
|
# Znuc x y z
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Li 0. 0. 0.
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F 0. 0. 0.
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F 0. 0. 2.965
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F 0. 0. 2
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@ -1,4 +1,4 @@
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2
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2
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|
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Li 0.0000000000 0.0000000000 0.0000000000
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F 0.0000000000 0.0000000000 0.0000000000
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F 0.0000000000 0.0000000000 1.5690105433
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F 0.0000000000 0.0000000000 1.0583544980
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140
input/weight
140
input/weight
@ -1,98 +1,74 @@
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1 15
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1 10
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S 9
|
S 8
|
||||||
1 6601.0000000 0.0001170
|
1 19500.0000000 0.0005070
|
||||||
2 989.7000000 0.0009110
|
2 2923.0000000 0.0039230
|
||||||
3 225.7000000 0.0047280
|
3 664.5000000 0.0202000
|
||||||
4 64.2900000 0.0191970
|
4 187.5000000 0.0790100
|
||||||
5 21.1800000 0.0630470
|
5 60.6200000 0.2304390
|
||||||
6 7.7240000 0.1632080
|
6 21.4200000 0.4328720
|
||||||
7 3.0030000 0.3148270
|
7 7.9500000 0.3499640
|
||||||
8 1.2120000 0.3939360
|
8 0.8815000 -0.0078920
|
||||||
9 0.4930000 0.1969180
|
S 8
|
||||||
S 9
|
1 19500.0000000 -0.0001170
|
||||||
1 6601.0000000 -0.0000180
|
2 2923.0000000 -0.0009120
|
||||||
2 989.7000000 -0.0001420
|
3 664.5000000 -0.0047170
|
||||||
3 225.7000000 -0.0007410
|
4 187.5000000 -0.0190860
|
||||||
4 64.2900000 -0.0030200
|
5 60.6200000 -0.0596550
|
||||||
5 21.1800000 -0.0101230
|
6 21.4200000 -0.1400100
|
||||||
6 7.7240000 -0.0270940
|
7 7.9500000 -0.1767820
|
||||||
7 3.0030000 -0.0573590
|
8 0.8815000 0.6050430
|
||||||
8 1.2120000 -0.0938950
|
|
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9 0.4930000 -0.1210910
|
|
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S 1
|
S 1
|
||||||
1 0.0951500 1.0000000
|
1 2.2570000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.0479100 1.0000000
|
1 0.3041000 1.0000000
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S 1
|
|
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1 0.0222000 1.0000000
|
|
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P 3
|
P 3
|
||||||
1 6.2500000 0.0033880
|
1 43.8800000 0.0166650
|
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2 1.3700000 0.0193160
|
2 9.9260000 0.1044720
|
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3 0.3672000 0.0791040
|
3 2.9300000 0.3172600
|
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P 1
|
P 1
|
||||||
1 0.1192000 1.0000000
|
1 0.9132000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.0447400 1.0000000
|
1 0.2672000 1.0000000
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||||||
P 1
|
|
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1 0.0179500 1.0000000
|
|
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D 1
|
D 1
|
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1 0.3440000 1.0000000
|
1 3.1070000 1.0000000
|
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D 1
|
D 1
|
||||||
1 0.1530000 1.0000000
|
1 0.8550000 1.0000000
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D 1
|
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1 0.0680000 1.0000000
|
|
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F 1
|
F 1
|
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1 0.2460000 1.0000000
|
1 1.9170000 1.0000000
|
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F 1
|
2 10
|
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1 0.1292000 1.0000000
|
S 8
|
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G 1
|
1 19500.0000000 0.0005070
|
||||||
1 0.2380000 1.0000000
|
2 2923.0000000 0.0039230
|
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2 15
|
3 664.5000000 0.0202000
|
||||||
S 9
|
4 187.5000000 0.0790100
|
||||||
1 74530.0000000 0.0000950
|
5 60.6200000 0.2304390
|
||||||
2 11170.0000000 0.0007380
|
6 21.4200000 0.4328720
|
||||||
3 2543.0000000 0.0038580
|
7 7.9500000 0.3499640
|
||||||
4 721.0000000 0.0159260
|
8 0.8815000 -0.0078920
|
||||||
5 235.9000000 0.0542890
|
S 8
|
||||||
6 85.6000000 0.1495130
|
1 19500.0000000 -0.0001170
|
||||||
7 33.5500000 0.3082520
|
2 2923.0000000 -0.0009120
|
||||||
8 13.9300000 0.3948530
|
3 664.5000000 -0.0047170
|
||||||
9 5.9150000 0.2110310
|
4 187.5000000 -0.0190860
|
||||||
S 9
|
5 60.6200000 -0.0596550
|
||||||
1 74530.0000000 -0.0000220
|
6 21.4200000 -0.1400100
|
||||||
2 11170.0000000 -0.0001720
|
7 7.9500000 -0.1767820
|
||||||
3 2543.0000000 -0.0008910
|
8 0.8815000 0.6050430
|
||||||
4 721.0000000 -0.0037480
|
|
||||||
5 235.9000000 -0.0128620
|
|
||||||
6 85.6000000 -0.0380610
|
|
||||||
7 33.5500000 -0.0862390
|
|
||||||
8 13.9300000 -0.1558650
|
|
||||||
9 5.9150000 -0.1109140
|
|
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S 1
|
S 1
|
||||||
1 1.8430000 1.0000000
|
1 2.2570000 1.0000000
|
||||||
S 1
|
S 1
|
||||||
1 0.7124000 1.0000000
|
1 0.3041000 1.0000000
|
||||||
S 1
|
|
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1 0.2637000 1.0000000
|
|
||||||
P 3
|
P 3
|
||||||
1 80.3900000 0.0063470
|
1 43.8800000 0.0166650
|
||||||
2 18.6300000 0.0442040
|
2 9.9260000 0.1044720
|
||||||
3 5.6940000 0.1685140
|
3 2.9300000 0.3172600
|
||||||
P 1
|
P 1
|
||||||
1 1.9530000 1.0000000
|
1 0.9132000 1.0000000
|
||||||
P 1
|
P 1
|
||||||
1 0.6702000 1.0000000
|
1 0.2672000 1.0000000
|
||||||
P 1
|
|
||||||
1 0.2166000 1.0000000
|
|
||||||
D 1
|
D 1
|
||||||
1 5.0140000 1.0000000
|
1 3.1070000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 1.7250000 1.0000000
|
1 0.8550000 1.0000000
|
||||||
D 1
|
|
||||||
1 0.5860000 1.0000000
|
|
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F 1
|
F 1
|
||||||
1 3.5620000 1.0000000
|
1 1.9170000 1.0000000
|
||||||
F 1
|
|
||||||
1 1.1480000 1.0000000
|
|
||||||
G 1
|
|
||||||
1 2.3760000 1.0000000
|
|
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|
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@ -1,10 +1,10 @@
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#! /bin/bash
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#! /bin/bash
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MOL="N2"
|
MOL="N2"
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BASIS="cc-pvqz"
|
BASIS="cc-pvdz"
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R_START=2.071
|
R_START=1.7
|
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R_END=2.080
|
R_END=2.6
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DR=0.001
|
DR=0.1
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|
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for R in $(seq $R_START $DR $R_END)
|
for R in $(seq $R_START $DR $R_END)
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do
|
do
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@ -1,4 +1,5 @@
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subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_manifold, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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@ -7,9 +8,22 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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! Input variables
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! Input variables
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR
|
integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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||||||
|
integer,intent(in) :: nV
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||||||
|
integer,intent(in) :: nR
|
||||||
|
integer,intent(in) :: nS
|
||||||
double precision,intent(in) :: ENuc
|
double precision,intent(in) :: ENuc
|
||||||
double precision,intent(in) :: ERHF
|
double precision,intent(in) :: ERHF
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||||||
double precision,intent(in) :: eHF(nBas)
|
double precision,intent(in) :: eHF(nBas)
|
||||||
@ -22,6 +36,7 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
integer :: nVVs,nVVt
|
integer :: nVVs,nVVt
|
||||||
double precision :: EcRPA(nspin)
|
double precision :: EcRPA(nspin)
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||||||
double precision :: EcBSE(nspin)
|
double precision :: EcBSE(nspin)
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||||||
|
double precision :: EcAC(nspin)
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||||||
double precision,allocatable :: Omega1s(:),Omega1t(:)
|
double precision,allocatable :: Omega1s(:),Omega1t(:)
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||||||
double precision,allocatable :: X1s(:,:),X1t(:,:)
|
double precision,allocatable :: X1s(:,:),X1t(:,:)
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||||||
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
|
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
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@ -35,6 +50,11 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
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|
|
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double precision,allocatable :: eG0T0(:)
|
double precision,allocatable :: eG0T0(:)
|
||||||
|
|
||||||
|
double precision,allocatable :: Omega(:,:)
|
||||||
|
double precision,allocatable :: XpY(:,:,:)
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||||||
|
double precision,allocatable :: XmY(:,:,:)
|
||||||
|
double precision,allocatable :: rho(:,:,:,:)
|
||||||
|
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||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
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@ -113,9 +133,6 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
|
X1t(:,:),Y1t(:,:),rho1t(:,:,:), &
|
||||||
X2t(:,:),Y2t(:,:),rho2t(:,:,:))
|
X2t(:,:),Y2t(:,:),rho2t(:,:,:))
|
||||||
|
|
||||||
rho2s(:,:,:) = 0d0
|
|
||||||
rho2t(:,:,:) = 0d0
|
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Compute T-matrix version of the self-energy
|
! Compute T-matrix version of the self-energy
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
@ -136,8 +153,15 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
! Solve the quasi-particle equation
|
! Solve the quasi-particle equation
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
|
|
||||||
eG0T0(:) = eHF(:) + SigT(:)
|
if(linearize) then
|
||||||
! eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
|
||||||
|
eG0T0(:) = eHF(:) + Z(:)*SigT(:)
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
eG0T0(:) = eHF(:) + SigT(:)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Dump results
|
! Dump results
|
||||||
@ -145,4 +169,70 @@ subroutine G0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
|
|
||||||
call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:))
|
call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:))
|
||||||
|
|
||||||
|
! Perform BSE calculation
|
||||||
|
|
||||||
|
if(BSE) then
|
||||||
|
|
||||||
|
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, &
|
||||||
|
nBas,nC,nO,nV,nR,nS,ERI,eHF,eG0T0,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
||||||
|
|
||||||
|
if(exchange_kernel) then
|
||||||
|
|
||||||
|
EcRPA(1) = 0.5d0*EcRPA(1)
|
||||||
|
EcRPA(2) = 1.5d0*EcRPA(1)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
! Compute the BSE correlation energy via the adiabatic connection
|
||||||
|
|
||||||
|
! Compute the BSE correlation energy via the adiabatic connection
|
||||||
|
|
||||||
|
if(doACFDT) then
|
||||||
|
|
||||||
|
write(*,*) '------------------------------------------------------'
|
||||||
|
write(*,*) 'Adiabatic connection version of BSE correlation energy'
|
||||||
|
write(*,*) '------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
if(doXBS) then
|
||||||
|
|
||||||
|
write(*,*) '*** scaled screening version (XBS) ***'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
call ACFDT(exchange_kernel,doXBS,.true.,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
|
||||||
|
|
||||||
|
EcAC(1) = 0.5d0*EcAC(1)
|
||||||
|
EcAC(2) = 1.5d0*EcAC(1)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
write(*,*)
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2)
|
||||||
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
|
||||||
|
write(*,*)'-------------------------------------------------------------------------------'
|
||||||
|
write(*,*)
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
end subroutine G0T0
|
end subroutine G0T0
|
||||||
|
|||||||
@ -635,7 +635,9 @@ program QuAcK
|
|||||||
if(doG0T0) then
|
if(doG0T0) then
|
||||||
|
|
||||||
call cpu_time(start_G0T0)
|
call cpu_time(start_G0T0)
|
||||||
call G0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
|
||||||
|
singlet_manifold,triplet_manifold,linGW,eta, &
|
||||||
|
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||||
|
|
||||||
call cpu_time(end_G0T0)
|
call cpu_time(end_G0T0)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user