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https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
fix N-centered
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c14f6c9aa1
commit
bbe1c4b2ff
@ -6,18 +6,18 @@
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4 HF,B3LYP,PBE
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1 CC-S51
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1 S51
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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# GGA = 2: LYP,PBE
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# MGGA = 3:
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# Hybrid = 4: HF,B3LYP,PBE
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0 H
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1 VWN5
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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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4
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2
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# occupation numbers
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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 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 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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@ -31,7 +31,7 @@
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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 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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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 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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1 0.0 0.0
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0.55 0.0 0.0
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# Ncentered ?
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T
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# Parameters for CC weight-dependent exchange functional
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,kappa,ExDD)
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subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
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! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
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@ -16,7 +16,6 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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double precision,intent(in) :: rhow(nGrid)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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@ -154,19 +153,9 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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do iEns=1,nEns
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do jEns=2,nEns
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! if (doNcentered) then
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! ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)*wEns(jEns))*dExdw(jEns)
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! else
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
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! endif
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end do
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end do
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! if(doNcentered) ExDD(:) = kappa(:)*ExDD(:)
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end subroutine UCC_lda_exchange_derivative_discontinuity
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@ -1,4 +1,4 @@
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subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,LZx,Ex)
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subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
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! Compute the unrestricted version of the curvature-corrected exchange functional
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@ -18,7 +18,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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double precision,intent(in) :: rho(nGrid,nspin,nEns)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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@ -32,7 +31,8 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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! Output variables
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double precision,intent(out) :: LZx(nspin,nEns), Ex(nspin,nEns)
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double precision,intent(out) :: LZx(nspin)
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double precision,intent(out) :: Ex(nspin,nEns)
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! Defining enhancements factor for weight-dependent functionals
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@ -52,7 +52,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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c2 = aCC(3,2)
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d2 = aCC(4,2)
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w1 = wEns(2)
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Fx1 = 1d0 + a1*w1 + b1*w1**2 + c1*w1**3 + d1*w1**4
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@ -100,7 +99,7 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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! Compute LDA exchange matrix in the AO basis
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Ex(:,:) = 0d0
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LZx(:,:) = 0d0
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LZx(:) = 0d0
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do ispin=1,nspin
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@ -108,33 +107,12 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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r = max(0d0,rhow(iG,ispin))
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if(doNcentered) then
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if(r > threshold) then
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e = Cx*r**(+1d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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do iEns=1,nEns
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rI = max(0d0,rho(iG,ispin,iEns))
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LZx(ispin,iEns) = LZx(ispin,iEns) - weight(iG)*kappa(iEns)*dedr*r*r
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if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(kappa(iEns)*e+dedr*r)*rI
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end do
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endif
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else
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if(r > threshold) then
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e = Cx*r**(+1d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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LZx(ispin,:) = LZx(ispin,:) - weight(iG)*dedr*r*r
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LZx(ispin) = LZx(ispin) - weight(iG)*dedr*r*r
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do iEns=1,nEns
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@ -146,8 +124,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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endif
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endif
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enddo
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enddo
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@ -1,4 +1,4 @@
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subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
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subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
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! Compute the restricted version of Slater's LDA exchange individual energy
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@ -12,8 +12,6 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcen
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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,nEns)
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logical,intent(in) :: doNcentered
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double precision,intent(in) :: kappa(nEns)
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! Local variables
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@ -27,10 +25,10 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcen
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! Output variables
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double precision,intent(out) :: LZx(nspin,nEns)
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double precision,intent(out) :: LZx(nspin)
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double precision,intent(out) :: Ex(nspin,nEns)
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LZx(:,:) = 0d0
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LZx(:) = 0d0
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Ex(:,:) = 0d0
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do ispin=1,nspin
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@ -39,33 +37,12 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcen
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r = max(0d0,rhow(iG,ispin))
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! if(doNcentered) then
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! if(r > threshold) then
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! e = CxLSDA*r**(+1d0/3d0)
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! dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
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! do iEns=1,nEns
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! rI = max(0d0,rho(iG,ispin,iEns))
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! LZx(ispin,iEns) = LZx(ispin,iEns) - weight(iG)*kappa(iEns)*dedr*r*r
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! if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(kappa(iEns)*e+dedr*r)*rI
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! end do
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! endif
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! else
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if(r > threshold) then
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e = CxLSDA*r**(+1d0/3d0)
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dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
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LZx(ispin,:) = LZx(ispin,:) - weight(iG)*dedr*r*r
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LZx(ispin) = LZx(ispin) - weight(iG)*dedr*r*r
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do iEns=1,nEns
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@ -77,8 +54,6 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcen
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endif
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! endif
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enddo
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enddo
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@ -1,4 +1,4 @@
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subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
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subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
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! Compute VWN5 LDA correlation potential
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@ -13,7 +13,6 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,do
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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,nEns)
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logical,intent(in) :: doNcentered
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! Local variables
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@ -1,4 +1,4 @@
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subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,Omx,Omc,Omaux,OmxDD,OmcDD)
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subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
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! Print individual energies for eDFT calculation
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@ -20,6 +20,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
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double precision,intent(in) :: EcDD(nsp,nEns)
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double precision,intent(in) :: E(nEns)
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double precision,intent(in) :: OmH(nEns)
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double precision,intent(in) :: Omx(nEns)
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double precision,intent(in) :: Omc(nEns)
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double precision,intent(in) :: Omaux(nEns)
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@ -153,32 +154,32 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
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! Total Energy and IP and EA
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!------------------------------------------------------------------------
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES '
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES '
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write(*,'(A60)') '-------------------------------------------------'
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! do iEns=2,nEns
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! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns),' au'
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! write(*,*)
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! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
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! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
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! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns), ' au'
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! write(*,*)
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do iEns=2,nEns
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns),' au'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns), ' au'
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write(*,*)
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! write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
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! write(*,*)
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! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
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! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
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! write(*,*)
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! end do
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
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write(*,*)
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end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL ENERGIES '
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@ -191,9 +192,10 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
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do iEns=2,nEns
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns), ' au'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' H energy contribution : ',OmH(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',Omx(iEns)+Omc(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' Hxc energy contribution : ',OmH(iEns)+Omx(iEns)+Omc(iEns), ' au'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
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@ -204,9 +206,10 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
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write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Om(iEns)*HaToeV, ' eV'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' H energy contribution : ',OmH(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' x energy contribution : ',Omx(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' c energy contribution : ',Omc(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' xc energy contribution : ',(Omx(iEns)+Omc(iEns))*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' Hxc energy contribution : ',(OmH(iEns)+Omx(iEns)+Omc(iEns))*HaToeV, ' eV'
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write(*,*)
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write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
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write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
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@ -1,4 +1,4 @@
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subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,doNcentered,Eaux)
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subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
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! Compute the auxiliary KS energies
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@ -12,7 +12,6 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,doNcentered,Eaux)
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integer,intent(in) :: nEns
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double precision,intent(in) :: eps(nBas,nspin)
|
||||
double precision,intent(in) :: occnum(nBas,nspin,nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,Ec)
|
||||
subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
|
||||
|
||||
! Compute the correlation part of the derivative discontinuity
|
||||
|
||||
@ -15,7 +15,6 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho,drho,doNcentered,LZc,Ec)
|
||||
rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
! Compute the correlation energy of individual states
|
||||
|
||||
@ -19,7 +19,6 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
|
||||
double precision,intent(in) :: drhow(ncart,nGrid,nspin)
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -38,7 +37,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
|
||||
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
|
||||
call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
@ -56,7 +55,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
|
||||
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,doNcentered,LZc,Ec)
|
||||
call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
end select
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
|
||||
Cx_choice,doNcentered,kappa,ExDD)
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity
|
||||
|
||||
@ -20,7 +20,6 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -42,7 +41,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
|
||||
rhow(:),Cx_choice,doNcentered,ExDD(:))
|
||||
! GGA functionals
|
||||
|
||||
case(2)
|
||||
@ -60,7 +59,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
|
||||
case(4)
|
||||
|
||||
call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
|
||||
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
|
||||
rhow(:),Cx_choice,doNcentered,ExDD(:))
|
||||
|
||||
end select
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
! Compute the exchange individual energy
|
||||
|
||||
@ -27,11 +27,10 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: LZx(nspin,nEns)
|
||||
double precision,intent(out) :: LZx(nspin)
|
||||
double precision,intent(out) :: Ex(nspin,nEns)
|
||||
|
||||
select case (rung)
|
||||
@ -47,7 +46,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
|
||||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
rhow,rho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
rhow,rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered,kappa,LZH,EH)
|
||||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
|
||||
! Compute the hartree contribution to the individual energies
|
||||
|
||||
@ -12,8 +12,6 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered
|
||||
double precision,intent(in) :: Pw(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
|
||||
! Local variables
|
||||
@ -26,48 +24,32 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: LZH(nsp,nEns)
|
||||
double precision,intent(out) :: LZH(nsp)
|
||||
double precision,intent(out) :: EH(nsp,nEns)
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
allocate(J(nBas,nBas,nspin))
|
||||
|
||||
LZH(:,:) = 0.d0
|
||||
LZH(:) = 0.d0
|
||||
EH(:,:) = 0.d0
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
! if(doNcentered) then
|
||||
|
||||
! LZH(1,iEns) = - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
! LZH(2,iEns) = - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
! - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
! LZH(3,iEns) = - 0.5d0*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
! EH(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||
! EH(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||
! + kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||
! EH(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||
|
||||
! else
|
||||
|
||||
LZH(1,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
LZH(2,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
LZH(2) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
LZH(3,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
LZH(3) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
EH(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||
EH(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||
+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||
EH(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||
|
||||
! endif
|
||||
|
||||
end do
|
||||
|
||||
end subroutine unrestricted_hartree_individual_energy
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho,drho,doNcentered,LZc,Ec)
|
||||
rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
! Compute the hybrid correlation energy for individual states
|
||||
|
||||
@ -17,7 +17,6 @@ subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid
|
||||
double precision,intent(in) :: drhow(ncart,nGrid)
|
||||
double precision,intent(in) :: rho(nGrid,nEns)
|
||||
double precision,intent(in) :: drho(ncart,nGrid,nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
! Output variables
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,kappa,ExDD)
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
! Compute the exchange part of the derivative discontinuity for hybrid functionals
|
||||
|
||||
@ -19,7 +19,6 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,n
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
||||
@ -52,8 +52,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
double precision :: EH(nsp,nEns)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
double precision :: Ec(nsp,nEns)
|
||||
double precision :: LZH(nsp,nEns)
|
||||
double precision :: LZx(nspin,nEns)
|
||||
double precision :: LZH(nsp)
|
||||
double precision :: LZx(nspin)
|
||||
double precision :: LZc(nsp)
|
||||
double precision :: Eaux(nspin,nEns)
|
||||
|
||||
@ -116,18 +116,18 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
! Individual Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
LZH(:,:) = 0d0
|
||||
LZH(:) = 0d0
|
||||
EH(:,:) = 0d0
|
||||
call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered,kappa,LZH,EH)
|
||||
call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
LZx(:,:) = 0d0
|
||||
LZx(:) = 0d0
|
||||
Ex(:,:) = 0d0
|
||||
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
|
||||
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual correlation energy
|
||||
@ -136,13 +136,13 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
LZc(:) = 0d0
|
||||
Ec(:,:) = 0d0
|
||||
call unrestricted_correlation_individual_energy(c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight, &
|
||||
rhow,drhow,rho,drho,doNcentered,LZc,Ec)
|
||||
rhow,drhow,rho,drho,LZc,Ec)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute auxiliary energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
call unrestricted_auxiliary_energy(nBas,nEns,eKS,occnum,doNcentered,Eaux)
|
||||
call unrestricted_auxiliary_energy(nBas,nEns,eKS,occnum,Eaux)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Compute derivative discontinuities
|
||||
@ -150,47 +150,50 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
|
||||
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
|
||||
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
|
||||
end do
|
||||
|
||||
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,kappa,EcDD)
|
||||
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Total energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
do iEns=1,nEns
|
||||
E(iEns) = sum(Eaux(:,iEns)) &
|
||||
+ sum(LZH(:,iEns)) + sum(LZx(:,iEns)) + sum(LZc(:)) &
|
||||
+ kappa(iEns)*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) &
|
||||
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||
end do
|
||||
|
||||
!E(2) = (1.d0/2.d0)*(E(2))
|
||||
print*,E
|
||||
|
||||
else
|
||||
|
||||
! print*,'test shift =',(1.d0+wEns(2)/2.d0)*(sum(Eaux(:,2)) + sum(LZH(:,2)) &
|
||||
! + sum(LZx(:,2)) + sum(LZc(:)))+(1.d0-kappa(2)*wEns(2))*(sum(Eaux(:,1))&
|
||||
! +sum(LZH(:,1)) + sum(LZx(:,1)) + sum(LZc(:)))
|
||||
do iEns=1,nEns
|
||||
E(iEns) = sum(Eaux(:,iEns)) &
|
||||
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||
end do
|
||||
|
||||
! print*,'test=',(1.d0+wEns(2)/2.d0)*(sum(Eaux(:,2)))+(1.d0-kappa(2)*wEns(2))*(sum(Eaux(:,1))&
|
||||
! )
|
||||
end if
|
||||
|
||||
! print*, 'ensemble energy=',Ew
|
||||
do iEns=1,nEns
|
||||
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
|
||||
+ sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
|
||||
+ kappa(iEns)*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))) &
|
||||
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||
end do
|
||||
|
||||
! Alternative way of calculating individual energies
|
||||
|
||||
! do iEns=1,nEns
|
||||
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &
|
||||
! + sum(EH(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) &
|
||||
! + sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||
! + sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||
! end do
|
||||
print*,E
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Excitation energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
Om(iEns) = E(iEns) - E(1)
|
||||
|
||||
OmH(iEns) = sum(EH(:,iEns)) - sum(EH(:,1))
|
||||
@ -204,10 +207,27 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
|
||||
end do
|
||||
|
||||
if(doNcentered) then
|
||||
|
||||
do iEns=1,nEns
|
||||
OmH(iEns) = OmH(iEns) + (kappa(iEns) - kappa(1))*sum(LZH(:))
|
||||
Omx(iEns) = Omx(iEns) + (kappa(iEns) - kappa(1))*sum(LZx(:))
|
||||
Omc(iEns) = Omc(iEns) + (kappa(iEns) - kappa(1))*sum(LZc(:))
|
||||
|
||||
Omaux(iEns) = Omaux(iEns) &
|
||||
+ (kappa(iEns) - kappa(1))*(sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)))
|
||||
|
||||
OmxDD(iEns) = kappa(iEns)*sum(ExDD(:,iEns)) - kappa(1)*sum(ExDD(:,1))
|
||||
OmcDD(iEns) = kappa(iEns)*sum(EcDD(:,iEns)) - kappa(1)*sum(EcDD(:,1))
|
||||
|
||||
end do
|
||||
|
||||
end if
|
||||
|
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!------------------------------------------------------------------------
|
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! Dump results
|
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!------------------------------------------------------------------------
|
||||
|
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call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,Omx,Omc,Omaux,OmxDD,OmcDD)
|
||||
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux,ExDD,EcDD,E,Om,OmH,Omx,Omc,Omaux,OmxDD,OmcDD)
|
||||
|
||||
end subroutine unrestricted_individual_energy
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
|
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subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
! Compute LDA correlation energy for individual states
|
||||
|
||||
@ -15,7 +15,6 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -28,19 +27,19 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
|
||||
|
||||
case (1)
|
||||
|
||||
! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
||||
! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case (2)
|
||||
|
||||
! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
|
||||
! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case (3)
|
||||
|
||||
! call UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
|
||||
! call UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case (4)
|
||||
|
||||
call UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
|
||||
call UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
|
||||
|
||||
case default
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,kappa,ExDD)
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
! Compute the exchange LDA part of the derivative discontinuity
|
||||
|
||||
@ -19,7 +19,6 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -38,8 +37,8 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight(:),rhow(:),&
|
||||
Cx_choice,doNcentered,kappa,ExDD(:))
|
||||
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
Cx_choice,doNcentered,ExDD)
|
||||
|
||||
case default
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
rho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
||||
@ -20,11 +20,10 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: LZx(nspin,nEns)
|
||||
double precision :: LZx(nspin)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
|
||||
! Select correlation functional
|
||||
@ -33,12 +32,12 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
||||
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
|
||||
Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
Cx_choice,doNcentered,LZx,Ex)
|
||||
|
||||
case default
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user