mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
CC modifs
This commit is contained in:
Clotilde Marut
parent
c90c95e03d
commit
c14f6c9aa1
18
input/dft
18
input/dft
@ -6,21 +6,21 @@
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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 S51
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1 CC-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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1 VWN5
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0 H
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# quadrature grid SG-n
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0
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1
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# Number of states in ensemble (nEns)
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2
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4
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# occupation numbers
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1 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
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1 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
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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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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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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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@ -31,13 +31,13 @@
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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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0.25 0.0 0.0
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1 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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4
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0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0
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0.642674 -0.07818 -0.0280307 0.00144198
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0.254939 -0.0893405 0.00765581 0.
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0.0 0.0 0.0 0.0
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# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
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1
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@ -154,11 +154,19 @@ 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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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
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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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! if(doNcentered) ExDD(:) = kappa(:)*ExDD(:)
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end subroutine UCC_lda_exchange_derivative_discontinuity
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@ -1,4 +1,5 @@
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subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,Ex)
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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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! Compute the unrestricted version of the curvature-corrected exchange functional
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@ -13,15 +14,17 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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double precision,intent(in) :: aCC(nCC,nEns-1)
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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) :: rhow(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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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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integer :: iG
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double precision :: r
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double precision :: dedr
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integer :: iG,iEns,ispin
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double precision :: r,rI
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double precision :: e,dedr
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double precision :: a1,b1,c1,d1,w1
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double precision :: a2,b2,c2,d2,w2
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@ -29,7 +32,7 @@ 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) :: Ex
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double precision,intent(out) :: LZx(nspin,nEns), Ex(nspin,nEns)
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! Defining enhancements factor for weight-dependent functionals
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@ -96,19 +99,56 @@ 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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Ex(:,:) = 0d0
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LZx(:,:) = 0d0
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do iG=1,nGrid
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do ispin=1,nspin
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r = max(0d0,rhow(iG))
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do iG=1,nGrid
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if(r > threshold) then
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r = max(0d0,rhow(iG,ispin))
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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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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Ex = Ex - weight(iG)*dedr*r*r
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do iEns=1,nEns
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endif
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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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do iEns=1,nEns
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rI = max(0d0,rho(iG,ispin,iEns))
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if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
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end do
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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,LZx,Ex)
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subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
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! Compute the restricted version of Slater's LDA exchange individual energy
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@ -12,6 +12,8 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
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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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@ -25,10 +27,10 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
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! Output variables
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double precision,intent(out) :: LZx(nspin)
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double precision,intent(out) :: LZx(nspin,nEns)
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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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@ -37,22 +39,45 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
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r = max(0d0,rhow(iG,ispin))
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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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do iEns=1,nEns
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rI = max(0d0,rho(iG,ispin,iEns))
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if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
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end do
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endif
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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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do iEns=1,nEns
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rI = max(0d0,rho(iG,ispin,iEns))
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if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
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end do
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endif
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! endif
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enddo
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@ -46,14 +46,14 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
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! Individual energies
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!------------------------------------------------------------------------
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' INDIVIDUAL TOTAL ENERGIES'
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write(*,'(A60)') '-------------------------------------------------'
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do iEns=1,nEns
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write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
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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(*,'(A60)') ' INDIVIDUAL TOTAL ENERGIES'
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! write(*,'(A60)') '-------------------------------------------------'
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! do iEns=1,nEns
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! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
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! end do
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! write(*,'(A60)') '-------------------------------------------------'
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! write(*,*)
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!------------------------------------------------------------------------
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! Kinetic energy
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@ -153,32 +153,32 @@ 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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@ -1,5 +1,5 @@
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subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
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ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
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ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,kappa,LZx,Ex)
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! Compute the exchange individual energy
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@ -27,10 +27,11 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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double precision,intent(in) :: drho(ncart,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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! Output variables
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double precision,intent(out) :: LZx(nspin)
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double precision,intent(out) :: LZx(nspin,nEns)
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double precision,intent(out) :: Ex(nspin,nEns)
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select case (rung)
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@ -46,7 +47,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
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case(1)
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call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
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rhow,rho,Cx_choice,doNcentered,LZx,Ex)
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rhow,rho,Cx_choice,doNcentered,kappa,LZx,Ex)
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! GGA functionals
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered,kappa,LZH,EH)
|
||||
|
||||
! Compute the hartree contribution to the individual energies
|
||||
|
||||
@ -12,6 +12,9 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
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
|
||||
|
||||
@ -23,28 +26,47 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: LZH(nsp)
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||||
double precision,intent(out) :: LZH(nsp,nEns)
|
||||
double precision,intent(out) :: EH(nsp,nEns)
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
allocate(J(nBas,nBas,nspin))
|
||||
|
||||
LZH(:,:) = 0.d0
|
||||
EH(:,:) = 0.d0
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
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) = - 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)))
|
||||
! 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))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
LZH(3,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
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
|
||||
|
||||
|
||||
@ -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)
|
||||
double precision :: LZx(nspin)
|
||||
double precision :: LZH(nsp,nEns)
|
||||
double precision :: LZx(nspin,nEns)
|
||||
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,LZH,EH)
|
||||
call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered,kappa,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,LZx,Ex)
|
||||
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual correlation energy
|
||||
@ -161,9 +161,21 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
||||
|
||||
do iEns=1,nEns
|
||||
E(iEns) = sum(Eaux(:,iEns)) &
|
||||
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||
+ sum(LZH(:,iEns)) + sum(LZx(:,iEns)) + sum(LZc(:)) &
|
||||
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||
end do
|
||||
|
||||
!E(2) = (1.d0/2.d0)*(E(2))
|
||||
|
||||
|
||||
! 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(:)))
|
||||
|
||||
! print*,'test=',(1.d0+wEns(2)/2.d0)*(sum(Eaux(:,2)))+(1.d0-kappa(2)*wEns(2))*(sum(Eaux(:,1))&
|
||||
! )
|
||||
|
||||
! print*, 'ensemble energy=',Ew
|
||||
|
||||
! Alternative way of calculating individual energies
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
rho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
||||
@ -20,11 +20,11 @@ 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)
|
||||
double precision :: LZx(nspin,nEns)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
|
||||
! Select correlation functional
|
||||
@ -33,12 +33,12 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
||||
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
|
||||
Cx_choice,doNcentered,LZx,Ex)
|
||||
Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
case default
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user