mirror of
https://github.com/pfloos/quack
synced 2024-08-26 14:11:47 +02:00
starting implementing B88
This commit is contained in:
parent
59d798afc9
commit
3e72d87adf
@ -18,5 +18,6 @@
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double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
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double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
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! double precision,parameter :: Cx1 = - 0.904d0*(4d0/3d0)*(1d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
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double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
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69
input/basis
69
input/basis
@ -1,27 +1,62 @@
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1 5
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1 14
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S 3
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S 3
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1 13.0100000 0.0196850
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1 82.6400000 0.0020060
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2 1.9620000 0.1379770
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2 12.4100000 0.0153430
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3 0.4446000 0.4781480
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3 2.8240000 0.0755790
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.7977000 1.0000000
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S 1
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S 1
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1 0.0297400 1.0000000
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 2.2920000 1.0000000
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P 1
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P 1
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1 0.1410000 1.0000000
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1 0.8380000 1.0000000
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2 5
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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2 14
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S 3
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S 3
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1 13.0100000 0.0196850
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1 82.6400000 0.0020060
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2 1.9620000 0.1379770
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2 12.4100000 0.0153430
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3 0.4446000 0.4781480
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3 2.8240000 0.0755790
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.7977000 1.0000000
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S 1
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S 1
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1 0.0297400 1.0000000
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 2.2920000 1.0000000
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P 1
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P 1
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1 0.1410000 1.0000000
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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@ -3,10 +3,10 @@
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# exchange rung:
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# exchange rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# LDA = 1: RS51,RMFL20
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# GGA = 2:
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# GGA = 2: RB88
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# Hybrid = 4
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# Hybrid = 4
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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666 HF
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1 RMFL20
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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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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# Number of states in ensemble (nEns)
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2
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.00000 0.00000
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1.00000 0.00000
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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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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32 0.00001 T 5 1 1
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69
input/weight
69
input/weight
@ -1,27 +1,62 @@
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1 5
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1 14
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S 3
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S 3
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1 13.0100000 0.0196850
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1 82.6400000 0.0020060
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2 1.9620000 0.1379770
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2 12.4100000 0.0153430
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3 0.4446000 0.4781480
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3 2.8240000 0.0755790
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.7977000 1.0000000
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S 1
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S 1
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1 0.0297400 1.0000000
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 2.2920000 1.0000000
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P 1
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P 1
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1 0.1410000 1.0000000
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1 0.8380000 1.0000000
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2 5
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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2 14
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S 3
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S 3
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1 13.0100000 0.0196850
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1 82.6400000 0.0020060
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2 1.9620000 0.1379770
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2 12.4100000 0.0153430
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3 0.4446000 0.4781480
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3 2.8240000 0.0755790
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.7977000 1.0000000
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S 1
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S 1
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1 0.0297400 1.0000000
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 2.2920000 1.0000000
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P 1
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P 1
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1 0.1410000 1.0000000
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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@ -311,7 +311,7 @@ program IntPak
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allocate(DG(1:KG),ExpG(1:KG))
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 1d0 /)
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DG = (/ 1d0 /)
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ExpG = (/ 1d0 /)
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ExpG = (/ 1d0 /)
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ExpS = ExpS*ExpS
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! ExpS = ExpS*ExpS
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call cpu_time(start_2eInt(iType))
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call cpu_time(start_2eInt(iType))
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call Compute2eInt(debug,chemist_notation,iType,nShell, &
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call Compute2eInt(debug,chemist_notation,iType,nShell, &
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@ -102,7 +102,10 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute excitation densities for the T-matrix
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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rho1s(:,:,:) = 0d0
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rho2s(:,:,:) = 0d0
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call excitation_density_Tmatrix(ispin,1d0,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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!----------------------------------------------
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!----------------------------------------------
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@ -124,7 +127,50 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA,singlet_manifold,triplet_m
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! Compute excitation densities for the T-matrix
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! Compute excitation densities for the T-matrix
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call excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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rho1t(:,:,:) = 0d0
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rho2t(:,:,:) = 0d0
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call excitation_density_Tmatrix(ispin,1d0,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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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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rho2s(:,:,:) = 0d0
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rho2t(:,:,:) = 0d0
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call self_energy_Tmatrix_diag(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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SigT(:))
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!----------------------------------------------
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! Singlet manifold
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!----------------------------------------------
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ispin = 1
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! Compute excitation densities for the T-matrix
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rho1s(:,:,:) = 0d0
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rho2s(:,:,:) = 0d0
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call excitation_density_Tmatrix(ispin,0d0,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), &
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X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
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!----------------------------------------------
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! Triplet manifold
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!----------------------------------------------
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ispin = 2
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! Compute excitation densities for the T-matrix
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rho1t(:,:,:) = 0d0
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rho2t(:,:,:) = 0d0
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call excitation_density_Tmatrix(ispin,0d0,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), &
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
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!----------------------------------------------
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!----------------------------------------------
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@ -1,4 +1,4 @@
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subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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subroutine excitation_density_Tmatrix(ispin,db,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2)
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! Compute excitation densities for T-matrix self-energy
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! Compute excitation densities for T-matrix self-energy
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@ -7,6 +7,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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! Input variables
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: ispin
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double precision,intent(in) :: db
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV
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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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double precision,intent(in) :: X1(nVV,nVV)
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double precision,intent(in) :: X1(nVV,nVV)
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@ -27,9 +28,6 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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double precision,intent(out) :: rho1(nBas,nO,nVV)
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double precision,intent(out) :: rho1(nBas,nO,nVV)
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double precision,intent(out) :: rho2(nBas,nV,nOO)
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double precision,intent(out) :: rho2(nBas,nV,nOO)
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rho1(:,:,:) = 0d0
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rho2(:,:,:) = 0d0
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!----------------------------------------------
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!----------------------------------------------
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! Singlet manifold
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! Singlet manifold
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!----------------------------------------------
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!----------------------------------------------
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@ -45,10 +43,11 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do c=nO+1,nBas-nR
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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cd = cd + 1
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! rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,c,d)*X1(cd,ab)
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rho1(p,i,ab) = rho1(p,i,ab) &
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ (ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
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! + db*(ERI(p,i,c,d) + ERI(p,i,d,c))*X1(cd,ab) &
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/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d)))
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! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d))) &
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+ 0d0*db*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) &
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+ (1d0 - db)*ERI(p,i,c,d)*X1(cd,ab)
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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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@ -56,10 +55,11 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do k=nC+1,nO
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do k=nC+1,nO
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do l=k,nO
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do l=k,nO
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kl = kl + 1
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kl = kl + 1
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! rho1(p,i,ab) = rho1(p,i,ab) + ERI(p,i,k,l)*Y1(kl,ab)
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rho1(p,i,ab) = rho1(p,i,ab) &
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rho1(p,i,ab) = rho1(p,i,ab) &
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+ (ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
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! + db*(ERI(p,i,k,l) + ERI(p,i,l,k))*Y1(kl,ab) &
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/sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l)))
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! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l))) &
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+ 0d0*db*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) &
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+ (1d0 - db)*ERI(p,i,k,l)*Y1(kl,ab)
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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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@ -73,10 +73,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do c=nO+1,nBas-nR
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do c=nO+1,nBas-nR
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do d=c,nBas-nR
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do d=c,nBas-nR
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cd = cd + 1
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cd = cd + 1
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! rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,c,d)*X2(cd,ij)
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rho2(p,a,ij) = rho2(p,a,ij) + db*(ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
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rho2(p,a,ij) = rho2(p,a,ij) &
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+ (ERI(p,nO+a,c,d) + ERI(p,nO+a,d,c))*X2(cd,ij) &
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|
||||||
/sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(c,d)))
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -84,10 +81,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do k=nC+1,nO
|
do k=nC+1,nO
|
||||||
do l=k,nO
|
do l=k,nO
|
||||||
kl = kl + 1
|
kl = kl + 1
|
||||||
! rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,k,l)*Y2(kl,ij)
|
rho2(p,a,ij) = rho2(p,a,ij) + db*(ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||||
rho2(p,a,ij) = rho2(p,a,ij) &
|
|
||||||
+ (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
|
|
||||||
/sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
|
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -113,7 +107,9 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do c=nO+1,nBas-nR
|
do c=nO+1,nBas-nR
|
||||||
do d=c+1,nBas-nR
|
do d=c+1,nBas-nR
|
||||||
cd = cd + 1
|
cd = cd + 1
|
||||||
rho1(p,i,ab) = rho1(p,i,ab) + 1.5d0*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
|
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||||
|
+ 1.0d0*db*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab) &
|
||||||
|
+ (1d0-db)*0d0*(ERI(p,i,c,d))*X1(cd,ab)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -121,7 +117,9 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do k=nC+1,nO
|
do k=nC+1,nO
|
||||||
do l=k+1,nO
|
do l=k+1,nO
|
||||||
kl = kl + 1
|
kl = kl + 1
|
||||||
rho1(p,i,ab) = rho1(p,i,ab) + 1.5d0*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
|
rho1(p,i,ab) = rho1(p,i,ab) &
|
||||||
|
+ 1.0d0*db*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab) &
|
||||||
|
+ (1d0-db)*0d0*(ERI(p,i,k,l))*Y1(kl,ab)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -135,7 +133,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do c=nO+1,nBas-nR
|
do c=nO+1,nBas-nR
|
||||||
do d=c+1,nBas-nR
|
do d=c+1,nBas-nR
|
||||||
cd = cd + 1
|
cd = cd + 1
|
||||||
rho2(p,a,ij) = rho2(p,a,ij) + 0.5d0*(ERI(p,nO+a,c,d) - ERI(p,nO+a,d,c))*X2(cd,ij)
|
rho2(p,a,ij) = rho2(p,a,ij) + 1d0*(ERI(p,nO+a,c,d) - db*ERI(p,nO+a,d,c))*X2(cd,ij)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -143,7 +141,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
|
|||||||
do k=nC+1,nO
|
do k=nC+1,nO
|
||||||
do l=k+1,nO
|
do l=k+1,nO
|
||||||
kl = kl + 1
|
kl = kl + 1
|
||||||
rho2(p,a,ij) = rho2(p,a,ij) + 0.5d0*(ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
|
rho2(p,a,ij) = rho2(p,a,ij) + 1d0*(ERI(p,nO+a,k,l) - db*ERI(p,nO+a,l,k))*Y2(kl,ij)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
@ -32,10 +32,6 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,
|
|||||||
|
|
||||||
double precision,intent(out) :: SigT(nBas)
|
double precision,intent(out) :: SigT(nBas)
|
||||||
|
|
||||||
! Initialize
|
|
||||||
|
|
||||||
SigT(:) = 0d0
|
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
! Singlet part of the T-matrix self-energy
|
! Singlet part of the T-matrix self-energy
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
|
@ -88,7 +88,10 @@ subroutine soG0T0(eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF)
|
|||||||
|
|
||||||
! Compute excitation densities for the T-matrix
|
! Compute excitation densities for the T-matrix
|
||||||
|
|
||||||
call excitation_density_Tmatrix(ispin,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
|
rho1(:,:,:) = 0d0
|
||||||
|
rho2(:,:,:) = 0d0
|
||||||
|
|
||||||
|
call excitation_density_Tmatrix(ispin,1d0,nBas2,nC2,nO2,nV2,nR2,nOO,nVV,sERI(:,:,:,:), &
|
||||||
X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:))
|
X1(:,:),Y1(:,:),rho1(:,:,:),X2(:,:),Y2(:,:),rho2(:,:,:))
|
||||||
|
|
||||||
!----------------------------------------------
|
!----------------------------------------------
|
||||||
|
@ -1,6 +1,6 @@
|
|||||||
subroutine B88_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||||
|
|
||||||
! Compute Becke's 96 GGA exchange energy
|
! Compute Becke's 88 GGA exchange energy
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -8,9 +8,6 @@ subroutine B88_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
character(len=12),intent(in) :: DFA
|
|
||||||
integer,intent(in) :: nEns
|
|
||||||
double precision,intent(in) :: wEns(nEns)
|
|
||||||
integer,intent(in) :: nGrid
|
integer,intent(in) :: nGrid
|
||||||
double precision,intent(in) :: weight(nGrid)
|
double precision,intent(in) :: weight(nGrid)
|
||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
@ -19,7 +16,7 @@ subroutine B88_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
|||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
integer :: iG
|
integer :: iG
|
||||||
double precision :: alpha,beta,gamma
|
double precision :: alpha,beta
|
||||||
double precision :: r,g,x
|
double precision :: r,g,x
|
||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine G96_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||||
|
|
||||||
! Compute Gill's 96 GGA exchange energy
|
! Compute Gill's 96 GGA exchange energy
|
||||||
|
|
||||||
@ -8,9 +8,6 @@ subroutine G96_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
character(len=12),intent(in) :: DFA
|
|
||||||
integer,intent(in) :: nEns
|
|
||||||
double precision,intent(in) :: wEns(nEns)
|
|
||||||
integer,intent(in) :: nGrid
|
integer,intent(in) :: nGrid
|
||||||
double precision,intent(in) :: weight(nGrid)
|
double precision,intent(in) :: weight(nGrid)
|
||||||
double precision,intent(in) :: rho(nGrid)
|
double precision,intent(in) :: rho(nGrid)
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
subroutine G96_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||||
|
|
||||||
! Compute Gill's GGA exchange poential
|
! Compute Gill's GGA exchange poential
|
||||||
|
|
||||||
@ -7,9 +7,6 @@ subroutine G96_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
character(len=12),intent(in) :: DFA
|
|
||||||
integer,intent(in) :: nEns
|
|
||||||
double precision,intent(in) :: wEns(nEns)
|
|
||||||
integer,intent(in) :: nGrid
|
integer,intent(in) :: nGrid
|
||||||
double precision,intent(in) :: weight(nGrid)
|
double precision,intent(in) :: weight(nGrid)
|
||||||
integer,intent(in) :: nBas
|
integer,intent(in) :: nBas
|
||||||
|
@ -73,18 +73,16 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
write(*,'(A40)') '*************************************************'
|
write(*,'(A40)') '*************************************************'
|
||||||
write(*,'(A40)') ' EQUI-WEIGHT CALCULATION '
|
write(*,'(A40)') ' NON-ZERO-WEIGHT CALCULATION '
|
||||||
write(*,'(A40)') '*************************************************'
|
write(*,'(A40)') '*************************************************'
|
||||||
|
|
||||||
wLIM(1:nEns) = 1d0/dble(nEns)
|
|
||||||
|
|
||||||
do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wLIM(iEns)
|
write(*,'(A20,I2,A2,F16.10)') ' Weight of state ',iEns,': ',wEns(iEns)
|
||||||
end do
|
end do
|
||||||
write(*,'(A40)') '*************************************************'
|
write(*,'(A40)') '*************************************************'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
|
call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
|
||||||
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,F)
|
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,F)
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -92,10 +90,14 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
|
|||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
Om(1) = 0d0
|
Om(1) = 0d0
|
||||||
Om(2) = 2d0*(EwEW - EwZW)
|
|
||||||
|
|
||||||
OmGIC(1) = 0d0
|
OmGIC(1) = 0d0
|
||||||
OmGIC(2) = 2d0*(EwGICEW - EwGICZW)
|
|
||||||
|
Om(2) = 0d0
|
||||||
|
OmGIC(2) = 0d0
|
||||||
|
if(wEns(2) > 10d-3) then
|
||||||
|
Om(2) = (EwEW - EwZW)/wEns(2)
|
||||||
|
OmGIC(2) = (EwGICEW - EwGICZW)/wEns(2)
|
||||||
|
end if
|
||||||
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '
|
write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '
|
||||||
|
53
src/eDFT/RB88_gga_exchange_energy.f90
Normal file
53
src/eDFT/RB88_gga_exchange_energy.f90
Normal file
@ -0,0 +1,53 @@
|
|||||||
|
subroutine RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||||
|
|
||||||
|
! Compute restricted version of Becke's 88 GGA exchange energy
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: nGrid
|
||||||
|
double precision,intent(in) :: weight(nGrid)
|
||||||
|
double precision,intent(in) :: rho(nGrid)
|
||||||
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: iG
|
||||||
|
double precision :: alpha
|
||||||
|
double precision :: beta
|
||||||
|
double precision :: r,g,x
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision :: Ex
|
||||||
|
|
||||||
|
! Coefficients for B88 GGA exchange functional
|
||||||
|
|
||||||
|
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||||
|
beta = 0.0042d0
|
||||||
|
|
||||||
|
! Compute GGA exchange energy
|
||||||
|
|
||||||
|
Ex = 0d0
|
||||||
|
|
||||||
|
do iG=1,nGrid
|
||||||
|
|
||||||
|
r = max(0d0,0.5d0*rho(iG))
|
||||||
|
|
||||||
|
if(r > threshold) then
|
||||||
|
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||||
|
x = sqrt(g)/r**(4d0/3d0)
|
||||||
|
|
||||||
|
Ex = Ex + weight(iG)*alpha*r**(4d0/3d0) &
|
||||||
|
- weight(iG)*beta*x**2*r**(4d0/3d0)/(1d0 + 6d0*beta*x*asinh(x))
|
||||||
|
|
||||||
|
end if
|
||||||
|
|
||||||
|
end do
|
||||||
|
|
||||||
|
Ex = 2d0*Ex
|
||||||
|
|
||||||
|
end subroutine RB88_gga_exchange_energy
|
66
src/eDFT/RB88_gga_exchange_potential.f90
Normal file
66
src/eDFT/RB88_gga_exchange_potential.f90
Normal file
@ -0,0 +1,66 @@
|
|||||||
|
subroutine RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||||
|
|
||||||
|
! Compute restricted Becke's GGA exchange potential
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
include 'parameters.h'
|
||||||
|
|
||||||
|
! Input variables
|
||||||
|
|
||||||
|
integer,intent(in) :: nGrid
|
||||||
|
double precision,intent(in) :: weight(nGrid)
|
||||||
|
integer,intent(in) :: nBas
|
||||||
|
double precision,intent(in) :: AO(nBas,nGrid)
|
||||||
|
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
||||||
|
double precision,intent(in) :: rho(nGrid)
|
||||||
|
double precision,intent(in) :: drho(ncart,nGrid)
|
||||||
|
|
||||||
|
! Local variables
|
||||||
|
|
||||||
|
integer :: mu,nu,iG
|
||||||
|
double precision :: alpha
|
||||||
|
double precision :: beta
|
||||||
|
double precision :: r,g,vAO,gAO
|
||||||
|
|
||||||
|
! Output variables
|
||||||
|
|
||||||
|
double precision,intent(out) :: Fx(nBas,nBas)
|
||||||
|
|
||||||
|
! Coefficients for B88 GGA exchange functional
|
||||||
|
|
||||||
|
alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
|
||||||
|
beta = 0.0042d0
|
||||||
|
|
||||||
|
! Compute GGA exchange matrix in the AO basis
|
||||||
|
|
||||||
|
Fx(:,:) = 0d0
|
||||||
|
|
||||||
|
do mu=1,nBas
|
||||||
|
do nu=1,nBas
|
||||||
|
do iG=1,nGrid
|
||||||
|
|
||||||
|
r = max(0d0,0.5d0*rho(iG))
|
||||||
|
|
||||||
|
if(r > threshold) then
|
||||||
|
|
||||||
|
g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2
|
||||||
|
vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
|
||||||
|
Fx(mu,nu) = Fx(mu,nu) &
|
||||||
|
+ vAO*(4d0/3d0*r**(1d0/3d0)*(alpha - beta*g**(3d0/4d0)/r**2) &
|
||||||
|
+ 2d0*beta*g**(3d0/4d0)/r**(5d0/3d0))
|
||||||
|
|
||||||
|
gAO = drho(1,iG)*(dAO(1,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(1,nu,iG)) &
|
||||||
|
+ drho(2,iG)*(dAO(2,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(2,nu,iG)) &
|
||||||
|
+ drho(3,iG)*(dAO(3,mu,iG)*AO(nu,iG) + AO(mu,iG)*dAO(3,nu,iG))
|
||||||
|
|
||||||
|
gAO = weight(iG)*gAO
|
||||||
|
|
||||||
|
Fx(mu,nu) = Fx(mu,nu) - 2d0*gAO*3d0/4d0*beta*g**(-1d0/4d0)/r**(2d0/3d0)
|
||||||
|
|
||||||
|
end if
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end do
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||||||
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end do
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end do
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||||||
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||||||
|
end subroutine RB88_gga_exchange_potential
|
@ -26,13 +26,19 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
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|||||||
|
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case ('G96')
|
case ('G96')
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||||||
|
|
||||||
call G96_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||||
|
|
||||||
|
! Becke's 88 exchange functional
|
||||||
|
|
||||||
|
case ('RB88')
|
||||||
|
|
||||||
|
call RB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||||
|
|
||||||
! Becke's 88 exchange functional
|
! Becke's 88 exchange functional
|
||||||
|
|
||||||
case ('B88')
|
case ('B88')
|
||||||
|
|
||||||
call B88_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
|
call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
|
@ -30,13 +30,19 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
|
|||||||
|
|
||||||
case ('G96')
|
case ('G96')
|
||||||
|
|
||||||
call G96_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||||
|
|
||||||
|
! Becke's 88 exchange functional
|
||||||
|
|
||||||
|
case ('RB88')
|
||||||
|
|
||||||
|
call RB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||||
|
|
||||||
! Becke's 88 exchange functional
|
! Becke's 88 exchange functional
|
||||||
|
|
||||||
case ('B88')
|
case ('B88')
|
||||||
|
|
||||||
call B88_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
|
||||||
|
|
||||||
case default
|
case default
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user