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https://github.com/pfloos/quack
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b4 removing soG0T0
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parent
ca2186bc6f
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@ -2,4 +2,4 @@
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2 1 1 0 0
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# Znuc x y z
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H 0.0 0.0 0.0
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H 0.0 0.0 3.7
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H 0.0 0.0 1.4
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|
78
input/basis
78
input/basis
@ -1,43 +1,49 @@
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.0280500 1.0000000
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S 1
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1 0.0086400 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.0240300 1.0000000
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P 1
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1 0.0057900 1.0000000
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D 1
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1 0.1239000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.3258000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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1 0.0297400 1.0000000
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P 1
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1 1.4070000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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2 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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1 0.1410000 1.0000000
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@ -1,12 +1,12 @@
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# Restricted or unrestricted KS calculation
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LIM-RKS
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GOK-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# Hybrid = 4
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# Hartree-Fock = 666
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666 HF
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1 RS51
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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@ -19,6 +19,6 @@
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# Number of states in ensemble (nEns)
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1.0
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0.0
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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2 2 2 0 0
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# Znuc x y z
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H 0.0 0.0 0.0
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H 0.0 0.0 3.7
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Li 0. 0. 0.
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H 0. 0. 3.099
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@ -1,4 +1,4 @@
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2
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.9579558213
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Li 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.6399202947
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@ -9,7 +9,7 @@
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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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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
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256 0.00001 T 5 F F F F F F F 0.000
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256 0.00001 T 5 F F F F F F T 0.000
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# ACFDT: AC Kx XBS
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T T T
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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78
input/weight
78
input/weight
@ -1,43 +1,49 @@
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1 9
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S 8
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1 1469.0000000 0.0007660
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2 220.5000000 0.0058920
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3 50.2600000 0.0296710
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4 14.2400000 0.1091800
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5 4.5810000 0.2827890
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6 1.5800000 0.4531230
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7 0.5640000 0.2747740
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8 0.0734500 0.0097510
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S 8
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1 1469.0000000 -0.0001200
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2 220.5000000 -0.0009230
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3 50.2600000 -0.0046890
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4 14.2400000 -0.0176820
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5 4.5810000 -0.0489020
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6 1.5800000 -0.0960090
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7 0.5640000 -0.1363800
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8 0.0734500 0.5751020
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S 1
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1 0.0280500 1.0000000
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S 1
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1 0.0086400 1.0000000
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P 3
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1 1.5340000 0.0227840
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2 0.2749000 0.1391070
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3 0.0736200 0.5003750
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P 1
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1 0.0240300 1.0000000
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P 1
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1 0.0057900 1.0000000
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D 1
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1 0.1239000 1.0000000
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D 1
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1 0.0725000 1.0000000
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2 5
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.3258000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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1 0.0297400 1.0000000
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P 1
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1 1.4070000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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2 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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1 0.1410000 1.0000000
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@ -32,10 +32,12 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Local variables
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integer :: ispin
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integer :: iblock
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integer :: nOOs,nOOt
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integer :: nVVs,nVVt
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double precision :: dERI
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double precision :: xERI
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double precision :: alpha
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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@ -69,8 +71,11 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Dimensions of the pp-RPA linear reponse matrices
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nOOs = nO*(nO + 1)/2
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nVVs = nV*(nV + 1)/2
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nOOs = nO*nO
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nVVs = nV*nV
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! nOOs = nO*(nO + 1)/2
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! nVVs = nV*(nV + 1)/2
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nOOt = nO*(nO - 1)/2
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nVVt = nV*(nV - 1)/2
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@ -86,100 +91,76 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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SigT(nBas),Z(nBas),eG0T0(nBas))
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!----------------------------------------------
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! Singlet manifold
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! alpha-beta block
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!----------------------------------------------
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ispin = 1
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ispin = 1
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iblock = 3
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! Compute linear response
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:), &
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EcRPA(ispin))
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI(:,:,:,:), &
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Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
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EcRPA(ispin) = 1d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s(:))
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call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s(:))
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call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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!----------------------------------------------
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! Triplet manifold
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! alpha-alpha block
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!----------------------------------------------
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ispin = 2
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ispin = 2
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iblock = 4
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! Compute linear response
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call linear_response_pp(ispin,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:), &
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EcRPA(ispin))
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call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI(:,:,:,:), &
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Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
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EcRPA(ispin) = 3d0*EcRPA(ispin)
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EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t(:))
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call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t(:))
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call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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SigT(:) = 0d0
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Z(:) = 0d0
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ispin = 2
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dERI = +1d0
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xERI = -1d0
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iblock = 3
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dERI = +1d0
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xERI = +0d0
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alpha = +1d0
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call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call self_energy_Tmatrix_diag(1d0,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
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ispin = 2
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dERI = +1d0
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xERI = +0d0
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call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
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ispin = 2
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dERI = +0d0
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xERI = +1d0
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call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
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ispin = 1
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dERI = +1d0
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xERI = +0d0
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call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
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ispin = 1
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dERI = +0d0
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xERI = +1d0
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call excitation_density_Tmatrix(ispin,xERI,dERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:))
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call self_energy_Tmatrix_diag(0.5d0,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), &
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Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
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iblock = 4
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dERI = +1d0
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xERI = -1d0
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alpha = +1d0
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! Compute renormalization factor for T-matrix self-energy
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call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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! call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), &
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! Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), &
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! Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), &
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! Z(:))
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Z(:) = 1d0
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call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
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call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), &
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Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:))
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Z(:) = 1d0/(1d0 - Z(:))
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!----------------------------------------------
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! Solve the quasi-particle equation
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@ -685,7 +685,7 @@ program QuAcK
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if(doG0T0) then
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call cpu_time(start_G0T0)
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call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
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! call soG0T0(eta,nBas,nC(1),nO(1),nV(1),nR(1),ENuc,ERHF,ERI_MO_basis,eHF)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA, &
|
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singlet_manifold,triplet_manifold,linGW,eta, &
|
||||
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,ERI_MO_basis,eHF)
|
||||
|
@ -104,7 +104,7 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
|
||||
! Triplet manifold
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin == 2) then
|
||||
if(ispin == 2 .or. ispin == 4) then
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
|
||||
@ -160,4 +160,64 @@ subroutine excitation_density_Tmatrix(ispin,dERI,xERI,nBas,nC,nO,nV,nR,nOO,nVV,E
|
||||
|
||||
end if
|
||||
|
||||
!----------------------------------------------
|
||||
! alpha-beta block
|
||||
!----------------------------------------------
|
||||
|
||||
if(ispin == 3) then
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
|
||||
do i=nC+1,nO
|
||||
do ab=1,nVV
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
cd = cd + 1
|
||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||
+ (dERI*ERI(p,i,c,d) + xERI*ERI(p,i,d,c))*X1(cd,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
kl = kl + 1
|
||||
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||
+ (dERI*ERI(p,i,k,l) + xERI*ERI(p,i,l,k))*Y1(kl,ab)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do a=1,nV-nR
|
||||
do ij=1,nOO
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
cd = cd + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (dERI*ERI(p,nO+a,c,d) + xERI*ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
kl = kl + 1
|
||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
||||
+ (dERI*ERI(p,nO+a,k,l) + xERI*ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine excitation_density_Tmatrix
|
||||
|
@ -42,20 +42,20 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build the B matrix for the triplet manifold
|
||||
! Build the alpha-beta block of the B matrix
|
||||
|
||||
if(ispin == 2) then
|
||||
if(ispin == 3) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
do j=nC+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
B_pp(ab,ij) = ERI(a,b,i,j) - ERI(a,b,j,i)
|
||||
B_pp(ab,ij) = ERI(a,b,i,j)
|
||||
|
||||
end do
|
||||
end do
|
||||
@ -64,9 +64,9 @@ subroutine linear_response_B_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,B_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build the B matrix for the spinorbital basis
|
||||
! Build the B matrix for the triplet manifold, or alpha-alpha, or in the spin-orbital basis
|
||||
|
||||
if(ispin == 3) then
|
||||
if(ispin == 2 .or. ispin == 4) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
|
@ -50,9 +50,9 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build C matrix for the triplet manifold
|
||||
! Build C matrix for the triplet manifold, or alpha-alpha block, or in the spin-orbital basis
|
||||
|
||||
if(ispin == 2) then
|
||||
if(ispin == 2 .or. ispin == 4) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
@ -73,21 +73,21 @@ subroutine linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,C_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build C matrix for the spinorbital basis
|
||||
! Build the alpha-beta block of the C matrix
|
||||
|
||||
if(ispin == 3) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
do b=nO+1,nBas-nR
|
||||
ab = ab + 1
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
C_pp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
|
||||
+ ERI(a,b,c,d) - ERI(a,b,d,c)
|
||||
+ ERI(a,b,c,d)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
@ -50,9 +50,9 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build the D matrix for the triplet manifold
|
||||
! Build the D matrix for the triplet manifold, the alpha-alpha block, or in the spin-orbital basis
|
||||
|
||||
if(ispin == 2) then
|
||||
if(ispin == 2 .or. ispin == 4) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
@ -73,21 +73,21 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
|
||||
|
||||
end if
|
||||
|
||||
! Build the D matrix for the spinorbital basis
|
||||
! Build the alpha-beta block of the D matrix
|
||||
|
||||
if(ispin == 3) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
do j=nC+1,nO
|
||||
ij = ij + 1
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
do l=nC+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
|
||||
+ ERI(i,j,k,l) - ERI(i,j,l,k)
|
||||
+ ERI(i,j,k,l)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
@ -19,7 +19,8 @@ subroutine print_excitation(method,ispin,nS,Omega)
|
||||
|
||||
if(ispin == 1) spin_manifold = 'singlet'
|
||||
if(ispin == 2) spin_manifold = 'triplet'
|
||||
if(ispin == 3) spin_manifold = 'spinorb'
|
||||
if(ispin == 3) spin_manifold = 'alp-bet'
|
||||
if(ispin == 4) spin_manifold = 'alp-alp'
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------'
|
||||
|
@ -1,6 +1,4 @@
|
||||
subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e, &
|
||||
Omega1s,rho1s,Omega2s,rho2s,Omega1t,rho1t,Omega2t,rho2t, &
|
||||
Z)
|
||||
subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
|
||||
|
||||
! Compute renormalization factor of the T-matrix self-energy
|
||||
|
||||
@ -9,15 +7,16 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: alpha
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR
|
||||
integer,intent(in) :: nOOs,nOOt
|
||||
integer,intent(in) :: nVVs,nVVt
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega1s(nVVs),Omega1t(nVVt)
|
||||
double precision,intent(in) :: rho1s(nBas,nO,nVVs),rho1t(nBas,nO,nVVt)
|
||||
double precision,intent(in) :: Omega2s(nOOs),Omega2t(nOOt)
|
||||
double precision,intent(in) :: rho2s(nBas,nV,nOOs),rho2t(nBas,nV,nOOt)
|
||||
double precision,intent(in) :: Omega1(nVV)
|
||||
double precision,intent(in) :: rho1(nBas,nO,nVV)
|
||||
double precision,intent(in) :: Omega2(nOO)
|
||||
double precision,intent(in) :: rho2(nBas,nV,nOO)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -28,21 +27,13 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
Z(:) = 0d0
|
||||
|
||||
!----------------------------------------------
|
||||
! Singlet part of the T-matrix self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVs
|
||||
eps = e(p) + e(i) - Omega1s(cd)
|
||||
Z(p) = Z(p) + (rho1s(p,i,cd)/eps)**2
|
||||
do cd=1,nVV
|
||||
eps = e(p) + e(i) - Omega1(cd)
|
||||
Z(p) = Z(p) - (rho1(p,i,cd)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -51,41 +42,15 @@ subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nV
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOs
|
||||
eps = e(p) + e(nO+a) - Omega2s(kl)
|
||||
Z(p) = Z(p) + (rho2s(p,a,kl)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!----------------------------------------------
|
||||
! Triplet part of the T-matrix self-energy
|
||||
!----------------------------------------------
|
||||
|
||||
! Occupied part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do cd=1,nVVt
|
||||
eps = e(p) + e(i) - Omega1t(cd)
|
||||
Z(p) = Z(p) + (rho1t(p,i,cd)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual part of the T-matrix self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=1,nV-nR
|
||||
do kl=1,nOOt
|
||||
eps = e(p) + e(nO+a) - Omega2t(kl)
|
||||
Z(p) = Z(p) + (rho2t(p,a,kl)/eps)**2
|
||||
do kl=1,nOO
|
||||
eps = e(p) + e(nO+a) - Omega2(kl)
|
||||
Z(p) = Z(p) - (rho2(p,a,kl)/eps)**2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Compute renormalization factor from derivative of SigT
|
||||
|
||||
Z(:) = 1d0/(1d0 + Z(:))
|
||||
! Z(:) = 1d0/(1d0 + Z(:))
|
||||
|
||||
end subroutine renormalization_factor_Tmatrix
|
||||
|
@ -75,7 +75,7 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
||||
! Spinorbital basis
|
||||
!----------------------------------------------
|
||||
|
||||
ispin = 3
|
||||
ispin = 4
|
||||
|
||||
! Compute linear response
|
||||
|
||||
|
@ -49,9 +49,15 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
|
||||
|
||||
! Parameters for He
|
||||
|
||||
a = 1.9125735895875828d0
|
||||
b = 2.715266992840757d0
|
||||
c = 2.1634223380633086d0
|
||||
! a = 1.9125735895875828d0
|
||||
! b = 2.715266992840757d0
|
||||
! c = 2.1634223380633086d0
|
||||
|
||||
! Parameters for HNO
|
||||
|
||||
a = 0.0061158387543040335d0
|
||||
b = -0.00005968703047293955d0
|
||||
c = -0.00001692245714408755d0
|
||||
|
||||
w = wEns(2)
|
||||
dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
|
||||
|
@ -41,9 +41,15 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
|
||||
|
||||
! Parameters for He
|
||||
|
||||
a = 1.9125735895875828d0
|
||||
b = 2.715266992840757d0
|
||||
c = 2.1634223380633086d0
|
||||
! a = 1.9125735895875828d0
|
||||
! b = 2.715266992840757d0
|
||||
! c = 2.1634223380633086d0
|
||||
|
||||
! Parameters for HNO
|
||||
|
||||
a = 0.0061158387543040335d0
|
||||
b = -0.00005968703047293955d0
|
||||
c = -0.00001692245714408755d0
|
||||
|
||||
w = wEns(2)
|
||||
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
|
||||
|
@ -44,9 +44,16 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
|
||||
|
||||
! Parameters for He
|
||||
|
||||
a = 1.9125735895875828d0
|
||||
b = 2.715266992840757d0
|
||||
c = 2.1634223380633086d0
|
||||
! a = 1.9125735895875828d0
|
||||
! b = 2.715266992840757d0
|
||||
! c = 2.1634223380633086d0
|
||||
|
||||
|
||||
! Parameters for HNO
|
||||
|
||||
a = 0.0061158387543040335d0
|
||||
b = -0.00005968703047293955d0
|
||||
c = -0.00001692245714408755d0
|
||||
|
||||
w = wEns(2)
|
||||
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
|
||||
|
@ -44,9 +44,16 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
|
||||
|
||||
! Parameters for He
|
||||
|
||||
a = 1.9125735895875828d0
|
||||
b = 2.715266992840757d0
|
||||
c = 2.1634223380633086d0
|
||||
! a = 1.9125735895875828d0
|
||||
! b = 2.715266992840757d0
|
||||
! c = 2.1634223380633086d0
|
||||
|
||||
|
||||
! Parameters for HNO
|
||||
|
||||
a = 0.0061158387543040335d0
|
||||
b = -0.00005968703047293955d0
|
||||
c = -0.00001692245714408755d0
|
||||
|
||||
w = wEns(2)
|
||||
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
|
||||
|
Loading…
Reference in New Issue
Block a user