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quack/src/eDFT/print_UKS.f90

168 lines
7.4 KiB
Fortran
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subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
! Print one- and two-electron energies and other stuff for KS calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nEns
double precision,intent(in) :: occnum(nBas,nspin,nEns)
double precision,intent(in) :: Ov(nBas,nBas)
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: eps(nBas,nspin)
double precision,intent(in) :: c(nBas,nBas,nspin)
double precision,intent(in) :: ENuc
double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin)
double precision,intent(in) :: EH(nsp)
double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: Ec(nsp)
double precision,intent(in) :: Ew
double precision,intent(in) :: dipole(ncart)
! Local variables
integer :: ixyz
integer :: ispin
integer :: iEns
integer :: iBas
integer :: iHOMOa,iHOMOb
integer :: iLUMOa,iLUMOb
double precision :: HOMOa,HOMOb,HOMO
double precision :: LUMOa,LUMOb,LUMO
double precision :: Gapa,Gapb,Gap
! double precision :: S_exact,S2_exact
! double precision :: S,S2
double precision :: nO(nspin)
! Compute the number of spin-up and spin-down electrons
nO(:) = 0d0
do ispin=1,nspin
do iEns=1,nEns
do iBas=1,nBas
nO(ispin) = nO(ispin) + wEns(iEns)*occnum(iBas,ispin,iEns)
end do
end do
end do
! HOMO and LUMO
iHOMOa = ceiling(nO(1))
iLUMOa = iHOMOa + 1
iHOMOb = ceiling(nO(2))
iLUMOb = iHOMOb + 1
HOMOa = -huge(0d0)
if(iHOMOa > 0) HOMOa = eps(iHOMOa,1)
LUMOa = +huge(0d0)
if(iLUMOa <= nBas) LUMOa = eps(iLUMOa,1)
HOMOb = -huge(0d0)
if(iHOMOb > 0) HOMOb = eps(iHOMOb,2)
LUMOb = +huge(0d0)
if(iLUMOb <= nBas) LUMOb = eps(iLUMOb,1)
HOMO = max(HOMOa,HOMOb)
LUMO = min(LUMOa,LUMOb)
Gapa = LUMOa - HOMOa
Gapb = LUMOb - HOMOb
Gap = LUMO - HOMO
! Spin comtamination
! S2_exact = (nO(1) - nO(2))/2d0*(nO(1) - nO(2))/2d0 + 1d0
! S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2)
! S_exact = 0.5d0*dble(nO(1) - nO(2))
! S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
! Dump results
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40)') ' Summary '
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron a energy: ',sum(EH(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EH(1) + Ex(1) + Ec(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EH(2) + Ec(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EH(3) + Ex(2) + Ec(3),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EH(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EH(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EH(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EH(3),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',sum(Ec(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',Ec(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation ab energy: ',Ec(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',Ec(3),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',Ew,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',HOMOa*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',LUMOa*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gapa*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',HOMOb*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',LUMOb*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gapb*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',HOMO*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',LUMO*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS HOMO -LUMO gap :',Gap*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
! write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
! write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
! write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
! write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
! write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
! Print results
write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') 'Kohn-Sham spin-up orbital coefficients '
write(*,'(A50)') '-----------------------------------------'
call matout(nBas,nBas,c(:,:,1))
write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') 'Kohn-Sham spin-down orbital coefficients '
write(*,'(A50)') '-----------------------------------------'
call matout(nBas,nBas,c(:,:,2))
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' Kohn-Sham spin-up orbital energies '
write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eps(:,1))
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' Kohn-Sham spin-down orbital energies '
write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,eps(:,2))
write(*,*)
end subroutine print_UKS
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