mirror of
https://github.com/pfloos/quack
synced 2024-07-04 18:36:03 +02:00
BSE almost done
This commit is contained in:
parent
b72a23fc98
commit
29294ef5a4
119
input/basis
119
input/basis
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@ -1,71 +1,66 @@
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1 9
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1 21
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S 8
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S 10
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1 9046.0000000 0.0007000
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1 54620.0000000 0.0000180
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||||||
2 1357.0000000 0.0053890
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2 8180.0000000 0.0001380
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3 309.3000000 0.0274060
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3 1862.0000000 0.0007230
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4 87.7300000 0.1032070
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4 527.3000000 0.0030390
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5 28.5600000 0.2787230
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5 172.0000000 0.0109080
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6 10.2100000 0.4485400
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6 62.1000000 0.0340350
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7 3.8380000 0.2782380
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7 24.2100000 0.0911930
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8 0.7466000 0.0154400
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8 9.9930000 0.1992680
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S 8
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9 4.3050000 0.3293550
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||||||
1 9046.0000000 -0.0001530
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10 1.9210000 0.3404890
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||||||
2 1357.0000000 -0.0012080
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S 10
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||||||
3 309.3000000 -0.0059920
|
1 54620.0000000 -0.0000030
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||||||
4 87.7300000 -0.0245440
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2 8180.0000000 -0.0000250
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||||||
5 28.5600000 -0.0674590
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3 1862.0000000 -0.0001310
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||||||
6 10.2100000 -0.1580780
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4 527.3000000 -0.0005580
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||||||
7 3.8380000 -0.1218310
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5 172.0000000 -0.0019880
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8 0.7466000 0.5490030
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6 62.1000000 -0.0063700
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||||||
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7 24.2100000 -0.0172170
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||||||
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8 9.9930000 -0.0408580
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||||||
|
9 4.3050000 -0.0742370
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||||||
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10 1.9210000 -0.1192340
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||||||
S 1
|
S 1
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||||||
1 0.2248000 1.0000000
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1 0.8663000 1.0000000
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||||||
S 1
|
S 1
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||||||
1 0.0612400 1.0000000
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1 0.2475000 1.0000000
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P 3
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||||||
1 13.5500000 0.0399190
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2 2.9170000 0.2171690
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3 0.7973000 0.5103190
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||||||
P 1
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||||||
1 0.2185000 1.0000000
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||||||
P 1
|
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||||||
1 0.0561100 1.0000000
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D 1
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||||||
1 0.8170000 1.0000000
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||||||
D 1
|
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||||||
1 0.2300000 1.0000000
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2 9
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||||||
S 8
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|
||||||
1 9046.0000000 0.0007000
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||||||
2 1357.0000000 0.0053890
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||||||
3 309.3000000 0.0274060
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||||||
4 87.7300000 0.1032070
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5 28.5600000 0.2787230
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||||||
6 10.2100000 0.4485400
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||||||
7 3.8380000 0.2782380
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||||||
8 0.7466000 0.0154400
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||||||
S 8
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||||||
1 9046.0000000 -0.0001530
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||||||
2 1357.0000000 -0.0012080
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||||||
3 309.3000000 -0.0059920
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4 87.7300000 -0.0245440
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||||||
5 28.5600000 -0.0674590
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||||||
6 10.2100000 -0.1580780
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||||||
7 3.8380000 -0.1218310
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8 0.7466000 0.5490030
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S 1
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S 1
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||||||
1 0.2248000 1.0000000
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1 0.1009000 1.0000000
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||||||
S 1
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S 1
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||||||
1 0.0612400 1.0000000
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1 0.0412900 1.0000000
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P 3
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P 4
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||||||
1 13.5500000 0.0399190
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1 43.7500000 0.0006330
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2 2.9170000 0.2171690
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2 10.3300000 0.0048080
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3 0.7973000 0.5103190
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3 3.2260000 0.0205270
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4 1.1270000 0.0678160
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P 1
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P 1
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||||||
1 0.2185000 1.0000000
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1 0.4334000 1.0000000
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P 1
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P 1
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||||||
1 0.0561100 1.0000000
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1 0.1808000 1.0000000
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P 1
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||||||
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1 0.0782700 1.0000000
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P 1
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1 0.0337200 1.0000000
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D 1
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D 1
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||||||
1 0.8170000 1.0000000
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1 1.6350000 1.0000000
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D 1
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D 1
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||||||
1 0.2300000 1.0000000
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1 0.7410000 1.0000000
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D 1
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||||||
|
1 0.3350000 1.0000000
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D 1
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||||||
|
1 0.1519000 1.0000000
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F 1
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|
1 0.6860000 1.0000000
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F 1
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1 0.4010000 1.0000000
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F 1
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|
1 0.2350000 1.0000000
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G 1
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1 0.6030000 1.0000000
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G 1
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1 0.3240000 1.0000000
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H 1
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1 0.5100000 1.0000000
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@ -7,13 +7,13 @@
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# drCCD rCCD lCCD pCCD
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# drCCD rCCD lCCD pCCD
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F F F F
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F F F F
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# CIS CID CISD
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# CIS CID CISD
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F F F
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T F F
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# RPA RPAx ppRPA
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# RPA RPAx ppRPA
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F T F
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F T 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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T F F F
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# G0W0 evGW qsGW
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# G0W0 evGW qsGW
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T F F
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F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -1,5 +1,4 @@
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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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1 2 2 0 0
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# Znuc x y z
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# Znuc x y z
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N 0. 0. -1.04008632
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Be 0.0 0.0 0.0
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N 0. 0. +1.04008632
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@ -1,4 +1,3 @@
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2
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1
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N 0.0000000000 0.0000000000 -0.5503900175
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Be 0.0000000000 0.0000000000 0.0000000000
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N 0.0000000000 0.0000000000 0.5503900175
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@ -9,7 +9,7 @@
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# GF: maxSCF thresh DIIS n_diis lin renorm
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# GF: maxSCF thresh DIIS n_diis lin renorm
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256 0.00001 T 5 T 3
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256 0.00001 T 5 T 3
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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# GW/GT: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 10 F F T F F F T 0.00367493
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256 0.00001 T 10 F F T T F F T 0.0
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F F T
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F F T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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@ -61,7 +61,8 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
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! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
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! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
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! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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else
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call BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS, &
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ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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end if
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end if
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end if
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@ -88,7 +89,8 @@ subroutine BSE2(TDA,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ER
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! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
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! call Bethe_Salpeter_2_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:), &
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! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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else
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call BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS, &
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ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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end if
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end if
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end if
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end if
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@ -1,76 +1,171 @@
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subroutine BSE2_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn)
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subroutine BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,lambda, &
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ERI,eHF,eGF,OmBSE,A_dyn,ZA_dyn)
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! Compute the dynamic part of the Bethe-Salpeter equation matrices
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! Compute the resonant part of the dynamic BSE2 matrix
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implicit none
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implicit none
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include 'parameters.h'
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include 'parameters.h'
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! Input variables
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! Input variables
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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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) :: eta
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: lambda
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: OmBSE
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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! Local variables
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integer :: maxS
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double precision :: dem,num
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double precision :: chi
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integer :: i,j,k,l
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double precision :: eps
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integer :: a,b,c,d
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integer :: i,j,a,b,ia,jb,kc
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integer :: ia,jb
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! Output variables
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! Output variables
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double precision,intent(out) :: A_dyn(nS,nS)
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double precision,intent(out) :: A_dyn(nS,nS)
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double precision,intent(out) :: ZA_dyn(nS,nS)
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! Initialization
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! Initialization
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A_dyn(:,:) = 0d0
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A_dyn(:,:) = 0d0
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ZA_dyn(:,:) = 0d0
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! Number of poles taken into account
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! Second-order correlation kernel for the block A of the singlet manifold
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maxS = nS
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if(singlet_manifold) then
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! Build dynamic A matrix
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ia = 0
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do i=nC+1,nO
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ia = 0
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do a=nO+1,nBas-nR
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do i=nC+1,nO
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ia = ia + 1
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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chi = 0d0
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jb = 0
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do kc=1,maxS
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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do k=nC+1,nO
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do c=nO+1,nBas-nR
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dem = OmBSE - eGF(a) + eGF(k) - eGF(c) + eGF(j)
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num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) &
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- ERI(j,k,c,i)*ERI(a,c,b,k) + 2d0*ERI(j,k,c,i)*ERI(a,c,k,b)
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eps = OmRPA(kc)**2 + eta**2
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/eps
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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dem = OmBSE + eGF(i) - eGF(c) + eGF(k) - eGF(b)
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num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) &
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- ERI(j,c,k,i)*ERI(a,k,b,c) + 2d0*ERI(j,c,k,i)*ERI(a,k,c,b)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
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do c=nO+1,nBas-nR
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do d=nO+1,nBas-nR
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dem = OmBSE + eGF(i) + eGF(j) - eGF(c) - eGF(d)
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num = 2d0*ERI(a,j,c,d)*ERI(c,d,i,b) - ERI(a,j,c,d)*ERI(c,d,b,i) &
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- ERI(a,j,d,c)*ERI(c,d,i,b) + 2d0*ERI(a,j,d,c)*ERI(c,d,b,i)
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chi = 0d0
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A_dyn(ia,jb) = A_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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do kc=1,maxS
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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eps = (OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))**2 + eta**2
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do k=nC+1,nO
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)))/eps
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do l=nC+1,nO
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eps = (OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))**2 + eta**2
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dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l)
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chi = chi + rho(i,j,kc)*rho(a,b,kc)*(OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)))/eps
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num = 2d0*ERI(a,j,k,l)*ERI(k,l,i,b) - ERI(a,j,k,l)*ERI(k,l,b,i) &
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- ERI(a,j,l,k)*ERI(k,l,i,b) + 2d0*ERI(a,j,l,k)*ERI(k,l,b,i)
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enddo
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A_dyn(ia,jb) = A_dyn(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
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ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
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end do
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end do
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end do
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end do
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A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
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end do
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end do
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end if
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! Second-order correlation kernel for the block A of the triplet manifold
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if(triplet_manifold) then
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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jb = 0
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|
do j=nC+1,nO
|
||||||
|
do b=nO+1,nBas-nR
|
||||||
|
jb = jb + 1
|
||||||
|
|
||||||
|
do k=nC+1,nO
|
||||||
|
do c=nO+1,nBas-nR
|
||||||
|
|
||||||
|
dem = OmBSE - eGF(a) + eGF(k) - eGF(c) + eGF(j)
|
||||||
|
num = 2d0*ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) - ERI(j,k,c,i)*ERI(a,c,b,k)
|
||||||
|
|
||||||
|
A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||||
|
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||||
|
|
||||||
|
dem = OmBSE + eGF(i) - eGF(c) + eGF(k) - eGF(b)
|
||||||
|
num = 2d0*ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) - ERI(j,c,k,i)*ERI(a,k,b,c)
|
||||||
|
|
||||||
|
A_dyn(ia,jb) = A_dyn(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||||
|
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||||
|
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
do c=nO+1,nBas-nR
|
||||||
|
do d=nO+1,nBas-nR
|
||||||
|
|
||||||
|
dem = OmBSE + eGF(i) + eGF(j) - eGF(c) - eGF(d)
|
||||||
|
num = ERI(a,j,c,d)*ERI(c,d,b,i) + ERI(a,j,d,c)*ERI(c,d,i,b)
|
||||||
|
|
||||||
|
A_dyn(ia,jb) = A_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
||||||
|
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||||
|
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
do k=nC+1,nO
|
||||||
|
do l=nC+1,nO
|
||||||
|
|
||||||
|
dem = OmBSE - eGF(a) - eGF(b) + eGF(k) + eGF(l)
|
||||||
|
num = ERI(a,j,k,l)*ERI(k,l,b,i) + ERI(a,j,l,k)*ERI(k,l,i,b)
|
||||||
|
|
||||||
|
A_dyn(ia,jb) = A_dyn(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
||||||
|
ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + 0.5d0*num*(dem**2 - eta**2)/(dem**2 + eta**2)**2
|
||||||
|
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
end subroutine BSE2_A_matrix_dynamic
|
end subroutine BSE2_A_matrix_dynamic
|
||||||
|
|
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,XpY,XmY)
|
subroutine BSE2_dynamic_perturbation(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
|
||||||
|
|
||||||
! Compute dynamical effects via perturbation theory for BSE
|
! Compute dynamical effects via perturbation theory for BSE
|
||||||
|
|
||||||
|
|
@ -7,7 +7,8 @@ subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,X
|
||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
logical,intent(in) :: TDA
|
logical,intent(in) :: singlet_manifold
|
||||||
|
logical,intent(in) :: triplet_manifold
|
||||||
double precision,intent(in) :: eta
|
double precision,intent(in) :: eta
|
||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
integer,intent(in) :: nC
|
integer,intent(in) :: nC
|
||||||
|
|
@ -16,6 +17,7 @@ subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,X
|
||||||
integer,intent(in) :: nR
|
integer,intent(in) :: nR
|
||||||
integer,intent(in) :: nS
|
integer,intent(in) :: nS
|
||||||
|
|
||||||
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
double precision,intent(in) :: eHF(nBas)
|
double precision,intent(in) :: eHF(nBas)
|
||||||
double precision,intent(in) :: eGF(nBas)
|
double precision,intent(in) :: eGF(nBas)
|
||||||
double precision,intent(in) :: OmBSE(nS)
|
double precision,intent(in) :: OmBSE(nS)
|
||||||
|
|
@ -24,7 +26,7 @@ subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,X
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: dTDA = .false.
|
logical :: dTDA = .true.
|
||||||
integer :: ia
|
integer :: ia
|
||||||
integer,parameter :: maxS = 10
|
integer,parameter :: maxS = 10
|
||||||
double precision :: gapGF
|
double precision :: gapGF
|
||||||
|
|
@ -34,21 +36,17 @@ subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,X
|
||||||
double precision,allocatable :: X(:)
|
double precision,allocatable :: X(:)
|
||||||
double precision,allocatable :: Y(:)
|
double precision,allocatable :: Y(:)
|
||||||
|
|
||||||
double precision,allocatable :: Ap_dyn(:,:)
|
double precision,allocatable :: A_dyn(:,:)
|
||||||
double precision,allocatable :: Am_dyn(:,:)
|
double precision,allocatable :: ZA_dyn(:,:)
|
||||||
double precision,allocatable :: ZAp_dyn(:,:)
|
|
||||||
double precision,allocatable :: ZAm_dyn(:,:)
|
|
||||||
|
|
||||||
double precision,allocatable :: Bp_dyn(:,:)
|
double precision,allocatable :: B_dyn(:,:)
|
||||||
double precision,allocatable :: Bm_dyn(:,:)
|
double precision,allocatable :: ZB_dyn(:,:)
|
||||||
double precision,allocatable :: ZBp_dyn(:,:)
|
|
||||||
double precision,allocatable :: ZBm_dyn(:,:)
|
|
||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
|
allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS))
|
||||||
|
|
||||||
if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS),ZBp_dyn(nS,nS),ZBm_dyn(nS,nS))
|
if(.not.dTDA) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS))
|
||||||
|
|
||||||
gapGF = eGF(nO+1) - eGF(nO)
|
gapGF = eGF(nO+1) - eGF(nO)
|
||||||
|
|
||||||
|
|
@ -63,42 +61,32 @@ subroutine BSE2_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eHF,eGF,OmBSE,X
|
||||||
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
|
||||||
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
|
||||||
|
|
||||||
! First-order correction
|
! Resonant part of the BSE correction for dynamical TDA
|
||||||
|
|
||||||
|
call BSE2_A_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,1d0, &
|
||||||
|
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:))
|
||||||
|
|
||||||
if(dTDA) then
|
if(dTDA) then
|
||||||
|
|
||||||
! Resonant part of the BSE correction for dynamical TDA
|
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:)))
|
||||||
|
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
|
||||||
call BSE2_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia),Ap_dyn(:,:))
|
|
||||||
|
|
||||||
! Renormalization factor of the resonant parts for dynamical TDA
|
|
||||||
|
|
||||||
call BSE2_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia),ZAp_dyn(:,:))
|
|
||||||
|
|
||||||
ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:)))
|
|
||||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
|
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
! Resonant and anti-resonant part of the BSE correction
|
! Anti-resonant part of the BSE correction
|
||||||
|
|
||||||
! call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia), &
|
call BSE2_B_matrix_dynamic(singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,nS,1d0, &
|
||||||
! Ap_dyn(:,:),Am_dyn(:,:),Bp_dyn(:,:),Bm_dyn(:,:))
|
ERI(:,:,:,:),eHF(:),eGF(:),OmBSE(ia),B_dyn(:,:),ZB_dyn(:,:))
|
||||||
|
|
||||||
! Renormalization factor of the resonant and anti-resonant parts
|
ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &
|
||||||
|
- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &
|
||||||
|
+ dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) &
|
||||||
|
- dot_product(Y(:),matmul(ZB_dyn(:,:),X(:)))
|
||||||
|
|
||||||
! call Bethe_Salpeter_ZAB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eHF(:),eGF(:),OmBSE(ia), &
|
OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
|
||||||
! ZAp_dyn(:,:),ZAm_dyn(:,:),ZBp_dyn(:,:),ZBm_dyn(:,:))
|
- dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) &
|
||||||
|
+ dot_product(X(:),matmul(B_dyn(:,:),Y(:))) &
|
||||||
ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) &
|
- dot_product(Y(:),matmul(B_dyn(:,:),X(:)))
|
||||||
- dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) &
|
|
||||||
+ dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) &
|
|
||||||
- dot_product(Y(:),matmul(ZBm_dyn(:,:),X(:)))
|
|
||||||
|
|
||||||
OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) &
|
|
||||||
- dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) &
|
|
||||||
+ dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) &
|
|
||||||
- dot_product(Y(:),matmul(Bm_dyn(:,:),X(:)))
|
|
||||||
|
|
||||||
end if
|
end if
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -25,7 +25,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,O
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: dTDA = .false.
|
logical :: dTDA = .true.
|
||||||
integer :: ia
|
integer :: ia
|
||||||
integer,parameter :: maxS = 10
|
integer,parameter :: maxS = 10
|
||||||
double precision :: gapGW
|
double precision :: gapGW
|
||||||
|
|
|
||||||
|
|
@ -83,7 +83,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA, &
|
||||||
|
|
||||||
! Compute linear response
|
! Compute linear response
|
||||||
|
|
||||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
! Compute correlation part of the self-energy
|
! Compute correlation part of the self-energy
|
||||||
|
|
|
||||||
|
|
@ -112,7 +112,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
|
||||||
|
|
||||||
if(.not. GW0 .or. nSCF == 0) then
|
if(.not. GW0 .or. nSCF == 0) then
|
||||||
|
|
||||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
|
||||||
|
|
@ -141,7 +141,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
|
||||||
|
|
||||||
if(.not. GW0 .or. nSCF == 0) then
|
if(.not. GW0 .or. nSCF == 0) then
|
||||||
|
|
||||||
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
call linear_response(ispin,.true.,.false.,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue
Block a user