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https://github.com/pfloos/quack
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print ROHF
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@ -1,5 +1,5 @@
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# RHF UHF ROHF RMOM UMOM KS
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# RHF UHF ROHF RMOM UMOM KS
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T F T F F F
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F F T F F F
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# MP2* MP3
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# MP2* MP3
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F F
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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@ -238,7 +238,7 @@ subroutine ROHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc
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! Compute final UHF energy
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! Compute final UHF energy
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! call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
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call dipole_moment(nBas,Ptot,nNuc,ZNuc,rNuc,dipole_int,dipole)
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! call print_ROHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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call print_ROHF(nBas,nO,S,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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end subroutine
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end subroutine
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117
src/HF/print_ROHF.f90
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117
src/HF/print_ROHF.f90
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subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
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! Print one- and two-electron energies and other stuff for RoHF calculation
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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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) :: e(nBas)
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double precision,intent(in) :: c(nBas,nBas)
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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) :: EJ(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: EHF
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double precision,intent(in) :: dipole(ncart)
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integer :: ixyz
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: 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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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = e(nO(ispin))
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if(nO(ispin) < nBas) then
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LUMO(ispin) = e(nO(ispin)+1)
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else
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LUMO(ispin) = 0d0
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end if
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = e(1)
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Gap(ispin) = 0d0
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end if
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end do
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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))),matmul(Ov,c(:,1:nO(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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write(*,'(A40)') ' Summary '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EHF,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' UHF energy: ',EHF + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO a energy:',HOMO(1)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO a energy:',LUMO(1)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' UHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO b energy:',HOMO(2)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO b energy:',LUMO(2)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' UHF 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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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A50)') 'ROHF orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' ROHF orbital energies '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,e)
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write(*,*)
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end subroutine
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