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https://github.com/pfloos/quack
synced 2024-11-05 05:33:50 +01:00
clean up ACFDT
This commit is contained in:
parent
150b669953
commit
6b7ebf8158
@ -2,4 +2,4 @@
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2 1 1 0 0
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2 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 0.
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H 0. 0. 1.399
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H 0. 0. 2.3
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68
input/basis
68
input/basis
@ -1,58 +1,18 @@
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1 6
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1 3
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S 8
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S 3
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1 6665.0000000 0.0006920
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1 13.0100000 0.0196850
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2 1000.0000000 0.0053290
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2 1.9620000 0.1379770
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3 228.0000000 0.0270770
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3 0.4446000 0.4781480
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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S 8
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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S 1
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S 1
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1 0.1596000 1.0000000
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1 0.1220000 1.0000000
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P 3
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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P 1
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1 0.1517000 1.0000000
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1 0.7270000 1.0000000
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D 1
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2 3
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1 0.5500000 1.0000000
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S 3
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2 6
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1 13.0100000 0.0196850
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S 8
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2 1.9620000 0.1379770
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1 11720.0000000 0.0007100
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3 0.4446000 0.4781480
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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S 8
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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S 1
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S 1
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1 0.3023000 1.0000000
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1 0.1220000 1.0000000
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P 3
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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P 1
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P 1
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1 0.2753000 1.0000000
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1 0.7270000 1.0000000
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D 1
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1 1.1850000 1.0000000
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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 7 7 0 0
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2 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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C 0. 0. 0.
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H 0. 0. 0.
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O 0. 0. 2.134
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H 0. 0. 2.3
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@ -1,4 +1,4 @@
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2
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2
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C 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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O 0.0000000000 0.0000000000 1.1292642494
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H 0.0000000000 0.0000000000 1.2171076727
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68
input/weight
68
input/weight
@ -1,58 +1,18 @@
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1 6
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1 3
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S 8
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S 3
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1 6665.0000000 0.0006920
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1 13.0100000 0.0196850
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2 1000.0000000 0.0053290
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2 1.9620000 0.1379770
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3 228.0000000 0.0270770
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3 0.4446000 0.4781480
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4 64.7100000 0.1017180
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5 21.0600000 0.2747400
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6 7.4950000 0.4485640
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7 2.7970000 0.2850740
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8 0.5215000 0.0152040
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S 8
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1 6665.0000000 -0.0001460
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2 1000.0000000 -0.0011540
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3 228.0000000 -0.0057250
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4 64.7100000 -0.0233120
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5 21.0600000 -0.0639550
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6 7.4950000 -0.1499810
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7 2.7970000 -0.1272620
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8 0.5215000 0.5445290
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S 1
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S 1
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1 0.1596000 1.0000000
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1 0.1220000 1.0000000
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P 3
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1 9.4390000 0.0381090
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2 2.0020000 0.2094800
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3 0.5456000 0.5085570
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P 1
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P 1
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1 0.1517000 1.0000000
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1 0.7270000 1.0000000
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D 1
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2 3
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1 0.5500000 1.0000000
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S 3
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2 6
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1 13.0100000 0.0196850
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S 8
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2 1.9620000 0.1379770
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1 11720.0000000 0.0007100
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3 0.4446000 0.4781480
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2 1759.0000000 0.0054700
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3 400.8000000 0.0278370
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4 113.7000000 0.1048000
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5 37.0300000 0.2830620
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6 13.2700000 0.4487190
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7 5.0250000 0.2709520
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8 1.0130000 0.0154580
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S 8
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1 11720.0000000 -0.0001600
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2 1759.0000000 -0.0012630
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3 400.8000000 -0.0062670
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4 113.7000000 -0.0257160
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5 37.0300000 -0.0709240
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6 13.2700000 -0.1654110
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7 5.0250000 -0.1169550
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8 1.0130000 0.5573680
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S 1
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S 1
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1 0.3023000 1.0000000
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1 0.1220000 1.0000000
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P 3
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1 17.7000000 0.0430180
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2 3.8540000 0.2289130
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3 1.0460000 0.5087280
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P 1
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P 1
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1 0.2753000 1.0000000
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1 0.7270000 1.0000000
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D 1
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1 1.1850000 1.0000000
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@ -1,7 +1,7 @@
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#! /bin/bash
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#! /bin/bash
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MOL="H2"
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MOL="H2"
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BASIS="cc-pvqz"
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BASIS="cc-pvdz"
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R_START=1.0
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R_START=1.0
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R_END=2.4
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R_END=2.4
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DR=0.1
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DR=0.1
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@ -2,8 +2,8 @@
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MOL="LiH"
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MOL="LiH"
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BASIS="cc-pvqz"
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BASIS="cc-pvqz"
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R_START=3.016
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R_START=2.5
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R_END=3.018
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R_END=3.5
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DR=0.001
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DR=0.001
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for R in $(seq $R_START $DR $R_END)
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for R in $(seq $R_START $DR $R_END)
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@ -1,5 +1,5 @@
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subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_manifold,eta, &
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nBas,nC,nO,nV,nR,nS,ERI,eHF,e,Omega,XpY,XmY,rho,EcAC)
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nBas,nC,nO,nV,nR,nS,ERI,eW,e,Omega,XpY,XmY,rho,EcAC)
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
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@ -19,7 +19,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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double precision,intent(in) :: eta
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eW(nBas)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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@ -77,7 +77,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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if(doXBS) then
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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@ -123,7 +123,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA,BSE,singlet_manifold,triplet_man
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if(doXBS) then
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if(doXBS) then
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI, &
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call linear_response(ispin,dRPA,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI, &
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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rho(:,:,:,ispin),EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
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@ -107,13 +107,13 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA,singlet_manif
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! Find graphical solution of the QP equation
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! Find graphical solution of the QP equation
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call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin,eGW)
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! eGW(:) = eGWlin(:)
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eGW(:) = eGWlin(:)
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! Dump results
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! Dump results
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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! call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA(ispin),EcGM)
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! Compute the RPA correlation energy
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! Compute the RPA correlation energy
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