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https://github.com/pfloos/quack
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problem print HOMO/LUMO
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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T F F F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -11,11 +11,11 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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T F F F F
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F F F F F
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# G0T0 evGT qsGT
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T F F
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F F F
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# MCMP2
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F
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# * unrestricted version available
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@ -367,7 +367,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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! Compute final KS energy
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call dipole_moment(nBas,Pw(:,:,1)+Pw(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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call print_UKS(nBas,nEns,nO,S,wEns,eKS,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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call print_UKS(nBas,nEns,occnum,S,wEns,eKS,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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! Compute Vxc for post-HF calculations
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@ -1,4 +1,4 @@
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subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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! Print one- and two-electron energies and other stuff for KS calculation
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@ -7,39 +7,54 @@ subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nEns
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: eps(nBas,nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EH(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: Ew
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double precision,intent(in) :: dipole(ncart)
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integer,intent(in) :: nBas
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integer,intent(in) :: nEns
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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double precision,intent(in) :: Ov(nBas,nBas)
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double precision,intent(in) :: wEns(nEns)
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double precision,intent(in) :: eps(nBas,nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EH(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: Ec(nsp)
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double precision,intent(in) :: Ew
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: ixyz
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integer :: ispin
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integer :: iEns
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integer :: iBas
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integer :: HOMO(nspin)
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integer :: LUMO(nspin)
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double precision :: Gap(nspin)
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double precision :: S_exact,S2_exact
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double precision :: S,S2
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integer :: ixyz
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integer :: ispin
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integer :: iEns
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integer :: iBas
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integer :: HOMO(nspin)
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integer :: LUMO(nspin)
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double precision :: Gap(nspin)
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double precision :: S_exact,S2_exact
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double precision :: S,S2
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double precision :: nO(nspin)
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! Compute the number of spin-up and spin-down electrons
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nO(:) = 0d0
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do ispin=1,nspin
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do iEns=1,nEns
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do iBas=1,nBas
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nO(ispin) = nO(ispin) + wEns(iEns)*occnum(iBas,ispin,iEns)
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end do
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end do
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end do
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print*,'nO = ',nO
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! HOMO and LUMO
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do ispin=1,nspin
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HOMO(ispin) = nO(ispin)
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HOMO(ispin) = ceiling(nO(ispin))
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LUMO(ispin) = HOMO(ispin) + 1
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Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
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@ -47,11 +62,11 @@ subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
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! Spin comtamination
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S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
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S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2)
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! S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
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! S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2)
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S_exact = 0.5d0*dble(nO(1) - nO(2))
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S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
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! S_exact = 0.5d0*dble(nO(1) - nO(2))
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! S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
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! Dump results
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