mirror of
https://github.com/pfloos/quack
synced 2024-11-13 09:34:04 +01:00
116 lines
5.3 KiB
Fortran
116 lines
5.3 KiB
Fortran
subroutine print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
|
|
|
|
! Print one- and two-electron energies and other stuff for KS calculation
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nO(nspin)
|
|
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) :: EJ(nsp)
|
|
double precision,intent(in) :: Ex(nspin)
|
|
double precision,intent(in) :: Ec(nsp)
|
|
double precision,intent(in) :: Ew
|
|
|
|
integer :: ispin
|
|
integer :: HOMO(nspin)
|
|
integer :: LUMO(nspin)
|
|
double precision :: Gap(nspin)
|
|
|
|
! HOMO and LUMO
|
|
|
|
|
|
do ispin=1,nspin
|
|
|
|
if(nO(ispin) > 0) then
|
|
|
|
HOMO(ispin) = nO(ispin)
|
|
LUMO(ispin) = HOMO(ispin) + 1
|
|
Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
|
|
|
|
else
|
|
|
|
HOMO(ispin) = 0
|
|
LUMO(ispin) = 0
|
|
Gap(ispin) = 0d0
|
|
|
|
end if
|
|
|
|
end do
|
|
|
|
! 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(EJ(:)) + sum(Ex(:)) + sum(Ec(:)),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1) + Ec(1),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2) + Ec(2),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2) + Ec(3),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',sum(EJ(:)),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Coulomb aa energy: ',EJ(1),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Coulomb ab energy: ',EJ(2),' au'
|
|
write(*,'(A40,1X,F16.10,A3)') ' Coulomb bb energy: ',EJ(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(*,*)
|
|
|
|
! 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
|