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https://github.com/pfloos/quack
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adding Ncentered for correlation
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09c43513e5
commit
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@ -28,9 +28,9 @@
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0 0.0
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0.0 0.0
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# N-centered?
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F
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F
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# Parameters for CC weight-dependent exchange functional
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0.0 0.0 0.0
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0.0 0.0 0.0
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@ -61,7 +61,6 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,doNcentered
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endif
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Ex = Exrr + ExrI + ExrrI
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end subroutine US51_lda_exchange_individual_energy
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@ -1,4 +1,4 @@
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subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
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! Compute VWN3 LDA correlation potential
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@ -12,6 +12,8 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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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) :: rho(nGrid,nspin)
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa
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! Local variables
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@ -197,6 +199,10 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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end do
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! De-scaling for N-centered
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if(doNcentered) Ec(:) = kappa*Ec(:)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine UVWN3_lda_correlation_individual_energy
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@ -1,4 +1,4 @@
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subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
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! Compute VWN5 LDA correlation potential
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@ -12,6 +12,8 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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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) :: rho(nGrid,nspin)
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa
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! Local variables
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@ -197,6 +199,10 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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end do
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! De-scaling for N-centered
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if(doNcentered) Ec(:) = kappa*Ec(:)
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Ec(2) = Ec(2) - Ec(1) - Ec(3)
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end subroutine UVWN5_lda_correlation_individual_energy
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@ -140,11 +140,8 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
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wEns(2) = (nEl(1)/nEl(2))*wEns(2)
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wEns(3) = (nEl(1)/nEl(3))*wEns(3)
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else
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! wEns(1) = 1d0 - nEl(2)/nEl(1)*wEns(2) - nEl(3)/nEl(1)*wEns(3)
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wEns(1) = 1d0 - wEns(2) - wEns(3)
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end if
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@ -1,4 +1,4 @@
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subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
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subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,Ec)
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! Compute the correlation part of the derivative discontinuity
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@ -15,6 +15,7 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
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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) :: drhow(ncart,nGrid,nspin)
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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@ -1,4 +1,5 @@
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subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
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subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho, &
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doNcentered,kappa,Ec)
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! Compute the correlation energy of individual states
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@ -18,6 +19,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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double precision,intent(in) :: drhow(ncart,nGrid,nspin)
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: drho(ncart,nGrid,nspin)
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa
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! Local variables
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@ -41,7 +44,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
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case(1)
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call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
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call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho, &
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doNcentered,kappa,Ec)
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! GGA functionals
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@ -123,16 +123,16 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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if(doNcentered) then
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EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
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-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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EJ(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) &
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- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
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EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
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+ kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
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-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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EJ(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
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+ kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1))) &
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- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
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- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
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EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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-0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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EJ(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) &
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- 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
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else
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@ -212,7 +212,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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do iEns=1,nEns
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call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
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rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns))
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rhow,drhow,rho(:,:,iEns),drho(:,:,:,iEns),kappa(iEns),Ec(:,iEns))
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end do
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!------------------------------------------------------------------------
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@ -231,7 +231,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
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end do
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call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
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call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,EcDD)
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ExcDD(1,:) = ExDD(1,:) + EcDD(1,:)
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ExcDD(2,:) = EcDD(2,:)
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@ -1,4 +1,5 @@
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subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ec)
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subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho, &
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doNcentered,kappa,Ec)
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! Compute LDA correlation energy for individual states
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@ -15,6 +16,8 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
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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) :: rho(nGrid,nspin)
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa
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! Output variables
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@ -28,11 +31,11 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
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case ('VWN3')
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call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
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case ('VWN5')
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call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
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call UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
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case default
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