mirror of https://github.com/pfloos/quack
dipole in UKS
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@ -1,5 +1,5 @@
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# Restricted or unrestricted KS calculation
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eDFT-UKS
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UKS
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# exchange rung:
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# Hartree = 0: H
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# LDA = 1: S51,CC-S51
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@ -28,7 +28,7 @@
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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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0.5 0.0
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0.25 0.0
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# N-centered?
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F
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# Parameters for CC weight-dependent exchange functional
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F T 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 DCD CCSD CCSD(T)
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW*
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F F T
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 2.0
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H 0.0 0.0 0.71
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@ -226,8 +226,8 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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end do
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call cpu_time(start_KS)
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call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, &
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nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
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nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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@ -243,8 +243,8 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
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if(method == 'eDFT-UKS') then
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call cpu_time(start_KS)
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call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, &
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nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
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nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS,Vxc)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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@ -1,5 +1,5 @@
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subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
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nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc)
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nNuc,ZNuc,rNuc,ENuc,nBas,AO,dAO,S,T,V,Hc,ERI,dipole_int,X,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw,Vxc)
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! Perform unrestricted Kohn-Sham calculation for ensembles
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@ -23,13 +23,18 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: dAO(ncart,nBas,nGrid)
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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double precision,intent(in) :: rNuc(nNuc,ncart)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: T(nBas,nBas)
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double precision,intent(in) :: V(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: X(nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: occnum(nBas,nspin,nEns)
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integer,intent(in) :: Cx_choice
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logical,intent(in) :: doNcentered
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@ -48,6 +53,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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double precision :: EJ(nsp)
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double precision :: Ex(nspin)
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double precision :: Ec(nsp)
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double precision :: dipole(ncart)
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double precision,allocatable :: cp(:,:,:)
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double precision,allocatable :: J(:,:,:)
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@ -132,6 +138,11 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Guess coefficients and eigenvalues
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nO(:) = 0
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do ispin=1,nspin
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nO(ispin) = int(sum(occnum(:,ispin,1)))
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end do
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if(guess_type == 1) then
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do ispin=1,nspin
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@ -142,11 +153,6 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Mix guess to enforce symmetry breaking
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nO(:) = 0
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do ispin=1,nspin
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nO(ispin) = int(sum(occnum(:,ispin,1)))
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end do
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if(mix) call mix_guess(nBas,nO,c)
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else if(guess_type == 2) then
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@ -385,7 +391,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Compute final KS energy
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call print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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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,eps,c,ENuc,ET,EV,EJ,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,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew,dipole)
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! Print one- and two-electron energies and other stuff for KS calculation
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@ -9,7 +9,8 @@ subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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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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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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@ -20,40 +21,39 @@ subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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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 :: nEl(nspin)
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! Number of electrons in the ensemble
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nEl(:) = 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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nEl(ispin) = nEl(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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double precision :: S_exact,S2_exact
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double precision :: S,S2
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! HOMO and LUMO
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do ispin=1,nspin
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HOMO(ispin) = ceiling(nEl(ispin))
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HOMO(ispin) = 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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end do
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! Dump results
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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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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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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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@ -97,6 +97,15 @@ subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
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write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
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write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
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write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A45)') ' Dipole moment (Debye) '
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write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A60)') '-------------------------------------------------'
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write(*,*)
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! Print results
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