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S^2 in GHF
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS guess mix_guess level_shift stability
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1000 0.0000001 5 3 0.0 0.0 T
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1000 0.0000001 5 3 0.0 0.0 F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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@ -292,6 +292,6 @@ subroutine GHF(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,
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! Compute final GHF energy
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call print_GHF(nBas2,nO,e,C,ENuc,ET,EV,EJ,EK,EHF,dipole)
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call print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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end subroutine
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@ -1,4 +1,4 @@
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subroutine print_GHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
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! Print one-electron energies and other stuff for GHF
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@ -8,33 +8,78 @@ subroutine print_GHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas2
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integer,intent(in) :: nO
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: e(nBas2)
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double precision,intent(in) :: C(nBas2,nBas2)
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double precision,intent(in) :: P(nBas2,nBas2)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: EK
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double precision,intent(in) :: EGHF
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double precision,intent(in) :: EHF
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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 :: i,j
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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double precision :: Sx2,Sy2,Sz2,S2
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double precision,allocatable :: Paa(:,:)
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double precision,allocatable :: Pab(:,:)
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double precision,allocatable :: Pba(:,:)
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double precision,allocatable :: Pbb(:,:)
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double precision,external :: trace_matrix
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eHF(LUMO)-eHF(HOMO)
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Gap = e(LUMO)-e(HOMO)
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! Density matrices
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allocate(Paa(nBas,nBas),Pab(nBas,nBas),Pba(nBas,nBas),Pbb(nBas,nBas))
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Paa(:,:) = P( 1:nBas , 1:nBas )
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Pab(:,:) = P( 1:nBas ,nBas+1:nBas2)
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Pba(:,:) = P(nBas+1:nBas2, 1:nBas )
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Pbb(:,:) = P(nBas+1:nBas2,nBas+1:nBas2)
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! Compute expectation values of S^2
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Sx2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab+Pba)**2
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do i=1,nBas
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do j=1,nBas
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Sx2 = Sx2 - 0.5d0*(Paa(i,j)*Pbb(j,i) + Pab(i,j)*Pab(j,i))
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end do
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end do
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Sy2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) - 0.25d0*trace_matrix(nBas,Pab+Pba)**2
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do i=1,nBas
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do j=1,nBas
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Sy2 = Sy2 - 0.5d0*(Paa(i,j)*Pbb(j,i) - Pab(i,j)*Pab(j,i))
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end do
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end do
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Sz2 = 0.25d0*trace_matrix(nBas,Paa+Pbb) + 0.25d0*trace_matrix(nBas,Pab-Pba)**2
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do i=1,nBas
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do j=1,nBas
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Sz2 = Sz2 - 0.25d0*(Paa(i,j)*Pbb(j,i) - Pab(i,j)*Pab(j,i))
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Sz2 = Sz2 + 0.25d0*(Pab(i,j)*Pba(j,i) - Pba(i,j)*Pab(j,i))
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end do
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end do
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S2 = Sx2 + Sy2 + Sz2
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! Dump results
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write(*,*)
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32)') ' Summary '
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@ -47,13 +92,15 @@ subroutine print_GHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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write(*,'(A32,1X,F16.10,A3)') ' Hartree energy: ',EJ,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',EK,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EGHF,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EHF,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' GHF energy: ',EGHF + ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' GHF energy: ',EHF + ENuc,' au'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.6,A3)') ' HF HOMO energy: ',eHF(HOMO)*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' HF LUMO energy: ',eHF(LUMO)*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' HF HOMO-LUMO gap : ',Gap*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' GHF HOMO energy: ',e(HOMO)*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' GHF LUMO energy: ',e(LUMO)*HaToeV,' eV'
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write(*,'(A32,1X,F16.6,A3)') ' GHF HOMO-LUMO gap : ',Gap*HaToeV,' eV'
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.6)') ' <S**2> :',S2
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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@ -66,12 +113,12 @@ subroutine print_GHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,EGHF,dipole)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO coefficients'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,cHF)
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call matout(nBas2,nBas2,c)
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eHF)
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call matout(nBas2,1,e)
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write(*,*)
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end subroutine
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