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QuAcK/src/eDFT/print_UKS.f90

134 lines
6.6 KiB
Fortran
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subroutine print_UKS(nBas,nEns,nO,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
integer,intent(in) :: nO(nspin)
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 :: HOMO(nspin)
integer :: LUMO(nspin)
double precision :: Gap(nspin)
double precision :: S_exact,S2_exact
double precision :: S,S2
! HOMO and LUMO
do ispin=1,nspin
HOMO(ispin) = nO(ispin)
LUMO(ispin) = HOMO(ispin) + 1
Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
end do
! Spin comtamination
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(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:',eps(HOMO(1),1)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV'
write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*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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