mirror of
https://github.com/pfloos/quack
synced 2024-07-25 04:07:35 +02:00
remove GIC print
This commit is contained in:
parent
4587d3ff5c
commit
ca2186bc6f
48
input/basis
48
input/basis
@ -1,27 +1,43 @@
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1 5
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1 9
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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 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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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 0.3258000 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 0.1027000 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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P 1
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1 0.7270000 1.0000000
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1 1.4070000 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 0.3880000 1.0000000
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2 5
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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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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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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 0.3258000 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 0.1027000 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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P 1
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1 0.7270000 1.0000000
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1 1.4070000 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 0.3880000 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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@ -6,7 +6,7 @@
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# GGA = 2: RB88
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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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1 RGIC
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666 HF
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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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0.5
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1.0
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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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48
input/weight
48
input/weight
@ -1,27 +1,43 @@
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1 5
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1 9
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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 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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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 0.3258000 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 0.1027000 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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P 1
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1 0.7270000 1.0000000
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1 1.4070000 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 0.3880000 1.0000000
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2 5
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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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S 3
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1 13.0100000 0.0196850
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1 33.8700000 0.0060680
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2 1.9620000 0.1379770
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2 5.0950000 0.0453080
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3 0.4446000 0.4781480
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3 1.1590000 0.2028220
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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 0.3258000 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 0.1027000 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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P 1
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1 0.7270000 1.0000000
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1 1.4070000 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 0.3880000 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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@ -1,5 +1,5 @@
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subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC,c)
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,c)
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! Perform restricted Kohn-Sham calculation for ensembles
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! Perform restricted Kohn-Sham calculation for ensembles
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@ -80,7 +80,6 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGri
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! Output variables
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! Output variables
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double precision,intent(out) :: Ew
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double precision,intent(out) :: Ew
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double precision,intent(out) :: EwGIC
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! Hello world
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! Hello world
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@ -343,6 +342,6 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGri
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
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nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc,eps(:),Pw(:,:),rhow(:),drhow(:,:), &
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nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc,eps(:),Pw(:,:),rhow(:),drhow(:,:), &
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J(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
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J(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,E(:),Om(:))
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end subroutine GOK_RKS
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end subroutine GOK_RKS
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@ -35,10 +35,10 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight
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! Local variables
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! Local variables
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integer :: iEns
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integer :: iEns
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double precision :: EwZW,EwGICZW
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double precision :: EwZW
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double precision :: EwEW,EwGICEW
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double precision :: EwEW
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double precision :: wLIM(nEns)
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double precision :: wLIM(nEns)
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double precision :: Om(nEns),OmGIC(nEns)
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double precision :: Om(nEns)
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! Hello world
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! Hello world
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@ -67,7 +67,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight
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write(*,*)
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write(*,*)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW,c)
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,c)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Equiensemble calculation
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! Equiensemble calculation
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@ -84,20 +84,15 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight
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write(*,*)
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write(*,*)
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,maxSCF,thresh, &
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,c)
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max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,c)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! LIM excitation energies
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! LIM excitation energies
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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Om(1) = 0d0
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Om(:) = 0d0
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OmGIC(1) = 0d0
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Om(2) = 0d0
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OmGIC(2) = 0d0
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if(wEns(2) > 10d-3) then
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if(wEns(2) > 10d-3) then
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Om(2) = (EwEW - EwZW)/wEns(2)
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Om(2) = (EwEW - EwZW)/wEns(2)
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OmGIC(2) = (EwGICEW - EwGICZW)/wEns(2)
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end if
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end if
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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@ -105,20 +100,12 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A44,F16.10,A3)') ' Zero-weight ensemble energy',EwZW, ' au'
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write(*,'(A44,F16.10,A3)') ' Zero-weight ensemble energy',EwZW, ' au'
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write(*,'(A44,F16.10,A3)') ' Zero-weight GIC ensemble energy',EwGICZW,' au'
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write(*,*)
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write(*,'(A44,F16.10,A3)') ' Equi-weight ensemble energy',EwEW, ' au'
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write(*,'(A44,F16.10,A3)') ' Equi-weight ensemble energy',EwEW, ' au'
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write(*,'(A44,F16.10,A3)') ' Equi-weight GIC ensemble energy',EwGICEW, ' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=2,nEns
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Om(iEns)*HaToeV,' eV'
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end do
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end do
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write(*,*)
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do iEns=2,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' GIC Excitation energy 1 ->',iEns,': ',OmGIC(iEns), ' au'
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write(*,'(A40,I2,A2,F16.10,A3)') ' GIC Excitation energy 1 ->',iEns,': ',OmGIC(iEns)*HaToeV,' eV'
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end do
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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@ -43,15 +43,15 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
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! Parameters for stretch H2
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! Parameters for stretch H2
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a = + 0.01922622507087411d0
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! a = + 0.01922622507087411d0
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b = - 0.01799647558018601d0
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! b = - 0.01799647558018601d0
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c = - 0.022945430666782573d0
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! c = - 0.022945430666782573d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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a = 1.9125735895875828d0
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! b = 2.715266992840757d0
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b = 2.715266992840757d0
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! c = 2.1634223380633086d0
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c = 2.1634223380633086d0
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w = wEns(2)
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w = wEns(2)
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dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
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dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
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@ -35,15 +35,15 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Parameters for stretch H2
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! Parameters for stretch H2
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a = + 0.01922622507087411d0
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! a = + 0.01922622507087411d0
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b = - 0.01799647558018601d0
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! b = - 0.01799647558018601d0
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c = - 0.022945430666782573d0
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! c = - 0.022945430666782573d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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a = 1.9125735895875828d0
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! b = 2.715266992840757d0
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b = 2.715266992840757d0
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! c = 2.1634223380633086d0
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c = 2.1634223380633086d0
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w = wEns(2)
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w = wEns(2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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@ -38,15 +38,15 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
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! Parameters for stretch H2
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! Parameters for stretch H2
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a = + 0.01922622507087411d0
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! a = + 0.01922622507087411d0
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b = - 0.01799647558018601d0
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! b = - 0.01799647558018601d0
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c = - 0.022945430666782573d0
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! c = - 0.022945430666782573d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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a = 1.9125735895875828d0
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! b = 2.715266992840757d0
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b = 2.715266992840757d0
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! c = 2.1634223380633086d0
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c = 2.1634223380633086d0
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w = wEns(2)
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w = wEns(2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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@ -38,15 +38,15 @@ subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Parameters for stretch H2
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! Parameters for stretch H2
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a = + 0.01922622507087411d0
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! a = + 0.01922622507087411d0
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b = - 0.01799647558018601d0
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! b = - 0.01799647558018601d0
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c = - 0.022945430666782573d0
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! c = - 0.022945430666782573d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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a = 1.9125735895875828d0
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! b = 2.715266992840757d0
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b = 2.715266992840757d0
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! c = 2.1634223380633086d0
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c = 2.1634223380633086d0
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w = wEns(2)
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w = wEns(2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
|
CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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@ -7,7 +7,7 @@ program eDFT
|
|||||||
|
|
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integer :: nNuc,nBas
|
integer :: nNuc,nBas
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integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
|
integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin)
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double precision :: ENuc,Ew,EwGIC
|
double precision :: ENuc,Ew
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||||||
|
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
|
double precision,allocatable :: ZNuc(:),rNuc(:,:)
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|
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@ -164,7 +164,7 @@ program eDFT
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call cpu_time(start_KS)
|
call cpu_time(start_KS)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
|
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:), &
|
||||||
maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
|
maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
|
||||||
S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,EwGIC,c(:,:))
|
S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,c(:,:))
|
||||||
call cpu_time(end_KS)
|
call cpu_time(end_KS)
|
||||||
|
|
||||||
t_KS = end_KS - start_KS
|
t_KS = end_KS - start_KS
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
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subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
|
subroutine print_restricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
|
||||||
Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
|
Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
|
||||||
|
|
||||||
! Print individual energies for eDFT calculation
|
! Print individual energies for eDFT calculation
|
||||||
@ -11,7 +11,6 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
|
|||||||
integer,intent(in) :: nEns
|
integer,intent(in) :: nEns
|
||||||
double precision,intent(in) :: ENuc
|
double precision,intent(in) :: ENuc
|
||||||
double precision,intent(in) :: Ew
|
double precision,intent(in) :: Ew
|
||||||
double precision,intent(in) :: EwGIC
|
|
||||||
double precision,intent(in) :: ET(nEns)
|
double precision,intent(in) :: ET(nEns)
|
||||||
double precision,intent(in) :: EV(nEns)
|
double precision,intent(in) :: EV(nEns)
|
||||||
double precision,intent(in) :: EJ(nEns)
|
double precision,intent(in) :: EJ(nEns)
|
||||||
@ -36,7 +35,6 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
|
|||||||
write(*,'(A60)') ' ENSEMBLE ENERGIES'
|
write(*,'(A60)') ' ENSEMBLE ENERGIES'
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au'
|
write(*,'(A44,F16.10,A3)') ' Ensemble energy: ',Ew + ENuc,' au'
|
||||||
write(*,'(A44,F16.10,A3)') ' GIC Ensemble energy: ',EwGIC + ENuc,' au'
|
|
||||||
write(*,'(A60)') '-------------------------------------------------'
|
write(*,'(A60)') '-------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
|
|||||||
@ -1,5 +1,5 @@
|
|||||||
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
|
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
|
||||||
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,EwGIC,E,Om)
|
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,E,Om)
|
||||||
|
|
||||||
! Compute individual energies as well as excitation energies
|
! Compute individual energies as well as excitation energies
|
||||||
|
|
||||||
@ -55,7 +55,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
|||||||
|
|
||||||
! Output variables
|
! Output variables
|
||||||
|
|
||||||
double precision,intent(out) :: EwGIC
|
|
||||||
double precision,intent(out) :: E(nEns)
|
double precision,intent(out) :: E(nEns)
|
||||||
double precision,intent(out) :: Om(nEns)
|
double precision,intent(out) :: Om(nEns)
|
||||||
|
|
||||||
@ -129,15 +128,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
|||||||
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
|
+ Ex(iEns) + Ec(iEns) + ExcDD(iEns)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
! Total energy with ghost-interaction correction
|
|
||||||
!------------------------------------------------------------------------
|
|
||||||
|
|
||||||
EwGIC = 0d0
|
|
||||||
do iEns=1,nEns
|
|
||||||
EwGIC = EwGIC + wEns(iEns)*E(iEns)
|
|
||||||
end do
|
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Excitation energies
|
! Excitation energies
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
@ -162,7 +152,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,n
|
|||||||
! Dump results
|
! Dump results
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
call print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
|
call print_restricted_individual_energy(nEns,ENuc,Ew,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Exc(:), &
|
||||||
Eaux(:),ExDD(:),EcDD(:),ExcDD(:),E(:), &
|
Eaux(:),ExDD(:),EcDD(:),ExcDD(:),E(:), &
|
||||||
Om(:),Omx(:),Omc(:),Omxc(:),Omaux,OmxDD(:),OmcDD(:),OmxcDD(:))
|
Om(:),Omx(:),Omc(:),Omxc(:),Omaux,OmxDD(:),OmcDD(:),OmxcDD(:))
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user