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https://github.com/pfloos/quack
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fix probleme HOMO/LUMO
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parent
310f4ab132
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10
input/dft
10
input/dft
@ -13,16 +13,16 @@
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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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1
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# Number of states in ensemble (nEns)
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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 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 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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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@ -31,9 +31,9 @@
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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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0.55 0.0 0.0
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1.0 0.0 0.0
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# Ncentered ?
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T
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F
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# Parameters for CC weight-dependent exchange functional
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4
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0.642674 -0.07818 -0.0280307 0.00144198
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@ -29,11 +29,13 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
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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 :: iHOMOa,iHOMOb
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integer :: iLUMOa,iLUMOb
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double precision :: HOMOa,HOMOb,HOMO
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double precision :: LUMOa,LUMOb,LUMO
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double precision :: Gapa,Gapb,Gap
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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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@ -48,21 +50,34 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
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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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iHOMOa = ceiling(nO(1))
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iLUMOa = iHOMOa + 1
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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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iHOMOb = ceiling(nO(2))
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iLUMOb = iHOMOb + 1
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end do
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HOMOa = -huge(0d0)
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if(iHOMOa > 0) HOMOa = eps(iHOMOa,1)
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LUMOa = +huge(0d0)
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if(iLUMOa <= nBas) LUMOa = eps(iLUMOa,1)
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HOMOb = -huge(0d0)
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if(iHOMOb > 0) HOMOb = eps(iHOMOb,2)
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LUMOb = +huge(0d0)
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if(iLUMOb <= nBas) LUMOb = eps(iLUMOb,1)
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HOMO = max(HOMOa,HOMOb)
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LUMO = min(LUMOa,LUMOb)
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Gapa = LUMOa - HOMOa
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Gapb = LUMOb - HOMOb
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Gap = LUMO - HOMO
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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_exact = (nO(1) - nO(2))/2d0*(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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@ -104,19 +119,23 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',eps(HOMO(1),1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',HOMOa*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',LUMOa*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gapa*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV'
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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(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',HOMOb*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',LUMOb*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gapb*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(*,'(A40,F13.6,A3)') ' KS HOMO energy:',HOMO*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',LUMO*HatoeV,' eV'
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write(*,'(A40,F13.6,A3)') ' KS HOMO -LUMO gap :',Gap*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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