mirror of
https://github.com/pfloos/quack
synced 2024-08-26 06:01:45 +02:00
fix bug in print energy eDFT
This commit is contained in:
parent
1b690334d2
commit
59d798afc9
69
input/basis
69
input/basis
@ -1,62 +1,27 @@
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1 14
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1 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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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 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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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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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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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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2 14
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1 0.1410000 1.0000000
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2 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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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 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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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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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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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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1 0.1410000 1.0000000
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@ -6,14 +6,14 @@
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# GGA = 2:
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# Hybrid = 4
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# Hartree-Fock = 666
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1 RMFL20
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666 HF
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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1 RMFL20
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666 HF
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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69
input/weight
69
input/weight
@ -1,62 +1,27 @@
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1 14
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1 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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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 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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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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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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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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2 14
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1 0.1410000 1.0000000
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2 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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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 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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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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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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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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1 0.1410000 1.0000000
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@ -73,10 +73,10 @@ 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 d=c,nBas-nR
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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) &
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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)))
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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) &
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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)))
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end do
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end do
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@ -84,10 +84,10 @@ 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 l=k,nO
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kl = kl + 1
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rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,k,l)*Y2(kl,ij)
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! rho2(p,a,ij) = rho2(p,a,ij) &
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! + (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
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! /sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
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! rho2(p,a,ij) = rho2(p,a,ij) + ERI(p,nO+a,k,l)*Y2(kl,ij)
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rho2(p,a,ij) = rho2(p,a,ij) &
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+ (ERI(p,nO+a,k,l) + ERI(p,nO+a,l,k))*Y2(kl,ij) &
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/sqrt((1d0 + Kronecker_delta(p,nO+a))*(1d0 + Kronecker_delta(k,l)))
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end do
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end do
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@ -113,7 +113,7 @@ 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 d=c+1,nBas-nR
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cd = cd + 1
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rho1(p,i,ab) = rho1(p,i,ab) + (2d0+1d0/sqrt(2d0))*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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rho1(p,i,ab) = rho1(p,i,ab) + 1.5d0*(ERI(p,i,c,d) - ERI(p,i,d,c))*X1(cd,ab)
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end do
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end do
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@ -121,7 +121,7 @@ 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 l=k+1,nO
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kl = kl + 1
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rho1(p,i,ab) = rho1(p,i,ab) + (2d0+1d0/sqrt(2d0))*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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rho1(p,i,ab) = rho1(p,i,ab) + 1.5d0*(ERI(p,i,k,l) - ERI(p,i,l,k))*Y1(kl,ab)
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end do
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end do
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@ -135,7 +135,7 @@ 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 d=c+1,nBas-nR
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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) - ERI(p,nO+a,d,c))*X2(cd,ij)
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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)
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end do
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end do
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@ -143,7 +143,7 @@ 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 l=k+1,nO
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kl = kl + 1
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rho2(p,a,ij) = rho2(p,a,ij) + (ERI(p,nO+a,k,l) - ERI(p,nO+a,l,k))*Y2(kl,ij)
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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)
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end do
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end do
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@ -42,7 +42,7 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
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do iEns=1,nEns
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call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
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call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
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end do
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@ -43,7 +43,7 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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do iEns=1,nEns
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call restricted_elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
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call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
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end do
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@ -1,4 +1,4 @@
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subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,ExDD,EcDD,ExcDD,E, &
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Om,Omx,Omc,Omxc,OmxDD,OmcDD,OmxcDD)
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! Print individual energies for eDFT calculation
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@ -9,6 +9,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,E
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: Ew
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double precision,intent(in) :: EwGIC
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double precision,intent(in) :: ET(nEns)
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@ -32,8 +33,8 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,E
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENSEMBLE ENERGIES'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew, ' au'
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write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC,' au'
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write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au'
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write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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@ -126,7 +127,7 @@ subroutine print_restricted_individual_energy(nEns,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,E
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write(*,'(A60)') ' INDIVIDUAL AND EXCITATION ENERGIES'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns),' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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@ -1,4 +1,4 @@
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subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec)
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subroutine restricted_elda_correlation_energy(aMFL,nGrid,weight,rho,Ec)
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! Compute the restricted LDA correlation energy of 2-glomium for various states
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@ -7,7 +7,6 @@ subroutine restricted_elda_correlation_energy(nEns,aMFL,nGrid,weight,rho,Ec)
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: aMFL(3)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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@ -121,9 +121,9 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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!------------------------------------------------------------------------
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do iEns=1,nEns
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Exc(iEns) = Ex(iEns) + Ec(iEns)
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E(iEns) = ENuc + ET(iEns) + EV(iEns) + EJ(iEns) &
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+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
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Exc(iEns) = Ex(iEns) + Ec(iEns)
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E(iEns) = ET(iEns) + EV(iEns) + EJ(iEns) &
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+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
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end do
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!------------------------------------------------------------------------
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@ -157,8 +157,8 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
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! Dump results
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!------------------------------------------------------------------------
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call print_restricted_individual_energy(nEns,Ew,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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call print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
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ExDD(:),EcDD(:),ExcDD(:),E(:), &
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Om(:),Omx(:),Omc(:),Omxc(:),OmxDD(:),OmcDD(:),OmxcDD(:))
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end subroutine restricted_individual_energy
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