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https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
fix bug in LDA shift
This commit is contained in:
parent
95e10e2ee8
commit
196ac67c26
@ -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 RMFL20
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1 RS51
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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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@ -15,7 +15,7 @@
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RMFL20
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1 RMFL20
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# quadrature grid SG-n
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# quadrature grid SG-n
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3
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1
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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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@ -1,4 +1,4 @@
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subroutine B88_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
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! Compute Becke's GGA exchange potential
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! Compute Becke's GGA exchange potential
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@ -7,9 +7,6 @@ subroutine B88_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho
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! Input variables
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! Input variables
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character(len=12),intent(in) :: DFA
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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@ -236,7 +236,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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call restricted_correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
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call restricted_correlation_potential(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
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nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
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nBas,AO(:,:),dAO(:,:,:),rhow(:),drhow(:,:),Fc(:,:))
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! print*,'Done with restricted_correlation_potential'
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! Build Fock operator
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! Build Fock operator
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F(:,:) = Hc(:,:) + J(:,:) + Fx(:,:) + Fc(:,:)
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F(:,:) = Hc(:,:) + J(:,:) + Fx(:,:) + Fc(:,:)
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@ -335,9 +335,9 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
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! Compute individual energies from ensemble energy
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! Compute individual energies from ensemble energy
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),nBas, &
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call restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
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AO(:,:),dAO(:,:,:),nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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nBas,nO,nV,T(:,:),V(:,:),ERI(:,:,:,:),ENuc, &
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eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),Fx(:,:),FxHF(:,:), &
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eps(:),Pw(:,:),rhow(:),drhow(:,:),J(:,:),P(:,:,:), &
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Fc(:,:),P(:,:,:),rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
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rho(:,:),drho(:,:,:),Ew,EwGIC,E(:),Om(:))
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end subroutine GOK_RKS
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end subroutine GOK_RKS
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@ -46,7 +46,7 @@ subroutine MFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weight
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do iEns=1,nEns
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do iEns=1,nEns
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call elda_correlation_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
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call elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:,:),dEc(:,iEns))
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end do
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end do
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@ -48,7 +48,7 @@ subroutine MFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,r
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do iEns=1,nEns
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do iEns=1,nEns
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call elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
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call elda_correlation_individual_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:,:),rho(:,:),EceLDA(:,iEns))
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end do
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end do
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@ -41,7 +41,7 @@ subroutine RMFL20_lda_correlation_derivative_discontinuity(nEns,wEns,nGrid,weigh
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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do iEns=1,nEns
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do iEns=1,nEns
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call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
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call restricted_elda_correlation_energy(aMFL(1:3,iEns),nGrid,weight(:),rhow(:),dEcdw(iEns))
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end do
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end do
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EcDD(:) = 0d0
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EcDD(:) = 0d0
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@ -43,14 +43,19 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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! Compute correlation energy for ground and doubly-excited states
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! Compute correlation energy for ground and doubly-excited states
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do iEns=1,nEns
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do iEns=1,nEns
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call restricted_elda_correlation_energy(aMFL(:,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
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call restricted_elda_correlation_energy(aMFL(1:3,iEns),nGrid,weight(:),rho(:),EceLDA(iEns))
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end do
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end do
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! LDA-centered functional
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! LDA-centered functional
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if(LDA_centered) then
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call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA)
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call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA)
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if(LDA_centered) EceLDA(:) = EceLDA(:) + EcLDA - EceLDA(1)
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EceLDA(2) = EcLDA + wEns(2)*(EceLDA(2) - EceLDA(1))
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EceLDA(1) = EcLDA
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end if
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! Weight-denpendent functional for ensembles
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! Weight-denpendent functional for ensembles
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@ -43,14 +43,20 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
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! Compute correlation energy for ground- and doubly-excited states
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! Compute correlation energy for ground- and doubly-excited states
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do iEns=1,nEns
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do iEns=1,nEns
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call restricted_elda_correlation_individual_energy(nEns,aMFL(:,iEns),nGrid,weight(:),rhow(:),rho(:),EceLDA(iEns))
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call restricted_elda_correlation_individual_energy(aMFL(1:3,iEns),nGrid,weight(:),rhow(:),rho(:),EceLDA(iEns))
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end do
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end do
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! LDA-centered functional
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! LDA-centered functional
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if(LDA_centered) then
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call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
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call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
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if(LDA_centered) EceLDA(:) = EceLDA(:) + EcLDA - EceLDA(1)
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EceLDA(2) = EcLDA + wEns(2)*(EceLDA(2) - EceLDA(1))
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EceLDA(1) = EcLDA
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end if
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! Weight-denpendent functional for ensembles
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! Weight-denpendent functional for ensembles
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@ -41,20 +41,21 @@ include 'parameters.h'
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aMFL(2,2) = -0.0506019d0
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aMFL(2,2) = -0.0506019d0
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aMFL(3,2) = +0.0331417d0
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aMFL(3,2) = +0.0331417d0
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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! Compute correlation energy for ground- and doubly-excited states
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do iEns=1,nEns
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do iEns=1,nEns
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call restricted_elda_correlation_potential(aMFL(:,iEns),nGrid,weight,nBas,AO,rho,FceLDA(:,:,iEns))
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call restricted_elda_correlation_potential(aMFL(1:3,iEns),nGrid,weight(:),nBas,AO(:,:),rho(:),FceLDA(:,:,iEns))
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end do
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end do
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! LDA-centered functional
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! LDA-centered functional
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call RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
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if(LDA_centered) then
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if(LDA_centered) then
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do iEns=1,nEns
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FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,1)
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call RVWN5_lda_correlation_potential(nGrid,weight(:),nBas,AO(:,:),rho(:),FcLDA(:,:))
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end do
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FceLDA(:,:,2) = FcLDA(:,:) + wEns(2)*(FceLDA(:,:,2) - FceLDA(:,:,1))
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FceLDA(:,:,1) = FcLDA(:,:)
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end if
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end if
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! Weight-denpendent functional for ensembles
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! Weight-denpendent functional for ensembles
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@ -30,7 +30,7 @@ subroutine RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
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! Parameters of the functional
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! Parameters of the functional
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a_p = +0.0621814D0/2D0
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a_p = +0.0621814d0/2d0
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x0_p = -0.10498d0
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x0_p = -0.10498d0
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b_p = +3.72744d0
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b_p = +3.72744d0
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c_p = +12.9352d0
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c_p = +12.9352d0
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@ -1,4 +1,4 @@
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subroutine elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
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subroutine elda_correlation_energy(aLF,nGrid,weight,rho,Ec)
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! Compute LDA correlation energy of 2-glomium for various states
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! Compute LDA correlation energy of 2-glomium for various states
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@ -7,8 +7,7 @@ subroutine elda_correlation_energy(nEns,aLF,nGrid,weight,rho,Ec)
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! Input variables
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: aLF(3)
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double precision,intent(in) :: aLF(nEns)
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integer,intent(in) :: nGrid
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: rho(nGrid,nspin)
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@ -1,4 +1,4 @@
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subroutine elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
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subroutine elda_correlation_individual_energy(aLF,nGrid,weight,rhow,rho,Ec)
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! Compute LDA correlation individual energy of 2-glomium for various states
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! Compute LDA correlation individual energy of 2-glomium for various states
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@ -7,8 +7,7 @@ subroutine elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
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! Input variables
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: aLF(3)
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double precision,intent(in) :: aLF(nEns)
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integer,intent(in) :: nGrid
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid,nspin)
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double precision,intent(in) :: rhow(nGrid,nspin)
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@ -1,4 +1,4 @@
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subroutine elda_correlation_potential(nEns,aLF,nGrid,weight,nBas,AO,rho,Fc)
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subroutine elda_correlation_potential(aLF,nGrid,weight,nBas,AO,rho,Fc)
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! Compute LDA correlation energy of 2-glomium for various states
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! Compute LDA correlation energy of 2-glomium for various states
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@ -7,8 +7,7 @@ subroutine elda_correlation_potential(nEns,aLF,nGrid,weight,nBas,AO,rho,Fc)
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! Input variables
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: aLF(3)
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double precision,intent(in) :: aLF(nEns)
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integer,intent(in) :: nGrid
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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@ -1,5 +1,5 @@
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subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
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subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
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ERI,P,FxHF,rhow,drhow,rho,drho,Ex)
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ERI,P,rhow,drhow,rho,drho,Ex)
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! Compute the exchange individual energy
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! Compute the exchange individual energy
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@ -17,7 +17,6 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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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) :: P(nBas,nBas)
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: FxHF(nBas,nBas)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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double precision,intent(in) :: drhow(ncart,nGrid)
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double precision,intent(in) :: rho(nGrid)
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double precision,intent(in) :: rho(nGrid)
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@ -66,8 +65,7 @@ subroutine exchange_individual_energy(rung,DFA,nEns,wEns,nGrid,weight,nBas, &
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case(666)
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case(666)
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call fock_exchange_potential(nBas,P,ERI,FxHF)
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call fock_exchange_individual_energy(nBas,P,ERI,ExHF)
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call fock_exchange_energy(nBas,P,FxHF,ExHF)
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Ex = ExHF
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Ex = ExHF
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41
src/eDFT/fock_exchange_individual_energy.f90
Normal file
41
src/eDFT/fock_exchange_individual_energy.f90
Normal file
@ -0,0 +1,41 @@
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subroutine fock_exchange_individual_energy(nBas,P,ERI,Ex)
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! Compute the Fock exchange potential
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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double precision,intent(in) :: P(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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integer :: mu,nu,la,si
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double precision,allocatable :: Fx(:,:)
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double precision,external :: trace_matrix
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! Output variables
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double precision,intent(out) :: Ex
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! Compute HF exchange matrix
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allocate(Fx(nBas,nBas))
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Fx(:,:) = 0d0
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do si=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do mu=1,nBas
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Fx(mu,nu) = Fx(mu,nu) + P(la,si)*ERI(mu,la,si,nu)
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enddo
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enddo
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enddo
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enddo
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Ex = -0.25d0*trace_matrix(nBas,matmul(P,Fx))
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end subroutine fock_exchange_individual_energy
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@ -25,7 +25,6 @@ subroutine restricted_elda_correlation_energy(aMFL,nGrid,weight,rho,Ec)
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! Compute eLDA correlation energy
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! Compute eLDA correlation energy
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Ec = 0d0
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Ec = 0d0
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do iG=1,nGrid
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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r = max(0d0,rho(iG))
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@ -1,4 +1,4 @@
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subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,rhow,rho,Ec)
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subroutine restricted_elda_correlation_individual_energy(aMFL,nGrid,weight,rhow,rho,Ec)
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! Compute LDA correlation individual energy of 2-glomium for various states
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! Compute LDA correlation individual energy of 2-glomium for various states
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@ -7,8 +7,7 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
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! Input variables
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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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double precision,intent(in) :: aLF(nEns)
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integer,intent(in) :: nGrid
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: weight(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: rhow(nGrid)
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@ -36,10 +35,10 @@ subroutine restricted_elda_correlation_individual_energy(nEns,aLF,nGrid,weight,r
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|
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if(r > threshold .and. rI > threshold) then
|
if(r > threshold .and. rI > threshold) then
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|
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ec_p = aLF(1)/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
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ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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||||||
|
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dFcdr = aLF(2)*r**(-1d0/6d0) + 2d0*aLF(3)*r**(-1d0/3d0)
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dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
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||||||
dFcdr = dFcdr/(1d0 + aLF(2)*r**(-1d0/6d0) + aLF(3)*r**(-1d0/3d0))
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dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
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||||||
dFcdr = ec_p*dFcdr/(6d0*r)
|
dFcdr = ec_p*dFcdr/(6d0*r)
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||||||
|
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Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
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Ec = Ec + weight(iG)*(ec_p*rI + dFcdr*r*rI - dFcdr*r*r)
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|
@ -37,6 +37,7 @@ subroutine restricted_elda_correlation_potential(aMFL,nGrid,weight,nBas,AO,rho,F
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if(r > threshold) then
|
if(r > threshold) then
|
||||||
|
|
||||||
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
||||||
|
|
||||||
dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
|
dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
|
||||||
dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
||||||
dFcdr = ec_p*dFcdr/(6d0*r)
|
dFcdr = ec_p*dFcdr/(6d0*r)
|
||||||
|
@ -1,5 +1,5 @@
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|||||||
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, &
|
subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas, &
|
||||||
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,EwGIC,E,Om)
|
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,P,rho,drho,Ew,EwGIC,E,Om)
|
||||||
|
|
||||||
! Compute individual energies as well as excitation energies
|
! Compute individual energies as well as excitation energies
|
||||||
|
|
||||||
@ -15,8 +15,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||||||
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
|
||||||
double precision,intent(in) :: AO(nBas,nGrid)
|
|
||||||
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
|
|
||||||
|
|
||||||
integer,intent(in) :: nO
|
integer,intent(in) :: nO
|
||||||
integer,intent(in) :: nV
|
integer,intent(in) :: nV
|
||||||
@ -35,9 +33,6 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||||||
double precision,intent(in) :: drho(ncart,nGrid,nEns)
|
double precision,intent(in) :: drho(ncart,nGrid,nEns)
|
||||||
|
|
||||||
double precision,intent(in) :: J(nBas,nBas)
|
double precision,intent(in) :: J(nBas,nBas)
|
||||||
double precision,intent(in) :: Fx(nBas,nBas)
|
|
||||||
double precision,intent(in) :: FxHF(nBas,nBas)
|
|
||||||
double precision,intent(in) :: Fc(nBas,nBas)
|
|
||||||
|
|
||||||
double precision :: Ew
|
double precision :: Ew
|
||||||
|
|
||||||
@ -95,7 +90,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||||||
do iEns=1,nEns
|
do iEns=1,nEns
|
||||||
|
|
||||||
call exchange_individual_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
|
call exchange_individual_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,ERI(:,:,:,:), &
|
||||||
P(:,:,iEns),FxHF(:,:),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
P(:,:,iEns),rhow(:),drhow(:,:),rho(:,iEns),drho(:,:,iEns),Ex(iEns))
|
||||||
|
|
||||||
end do
|
end do
|
||||||
|
|
||||||
@ -117,7 +112,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||||||
! Compute auxiliary energies
|
! Compute auxiliary energies
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
|
|
||||||
call restricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
|
call restricted_auxiliary_energy(nBas,nEns,nO,eps(:),Eaux(:))
|
||||||
|
|
||||||
!------------------------------------------------------------------------
|
!------------------------------------------------------------------------
|
||||||
! Compute derivative discontinuities
|
! Compute derivative discontinuities
|
||||||
@ -160,7 +155,7 @@ subroutine restricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGri
|
|||||||
Omc(iEns) = Ec(iEns) - Ec(1)
|
Omc(iEns) = Ec(iEns) - Ec(1)
|
||||||
Omxc(iEns) = Exc(iEns) - Exc(1)
|
Omxc(iEns) = Exc(iEns) - Exc(1)
|
||||||
|
|
||||||
Omaux(iEns) = Eaux(iENs) - Eaux(1)
|
Omaux(iEns) = Eaux(iEns) - Eaux(1)
|
||||||
|
|
||||||
OmxDD(iEns) = ExDD(iEns) - ExDD(1)
|
OmxDD(iEns) = ExDD(iEns) - ExDD(1)
|
||||||
OmcDD(iEns) = EcDD(iEns) - EcDD(1)
|
OmcDD(iEns) = EcDD(iEns) - EcDD(1)
|
||||||
|
@ -29,7 +29,7 @@ subroutine restricted_lda_correlation_individual_energy(DFA,nEns,wEns,nGrid,weig
|
|||||||
|
|
||||||
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
|
call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ec)
|
||||||
|
|
||||||
! marut-Fromager-Loos weight-dependent correlation functional
|
! Marut-Fromager-Loos weight-dependent correlation functional
|
||||||
|
|
||||||
case ('RMFL20')
|
case ('RMFL20')
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user