mirror of
https://github.com/pfloos/quack
synced 2024-08-15 00:58:34 +02:00
73 lines
2.9 KiB
Fortran
73 lines
2.9 KiB
Fortran
|
subroutine print_RKS(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
|
||
|
double precision,intent(in) :: eps(nBas)
|
||
|
double precision,intent(in) :: c(nBas,nBas)
|
||
|
double precision,intent(in) :: ENuc
|
||
|
double precision,intent(in) :: ET
|
||
|
double precision,intent(in) :: EV
|
||
|
double precision,intent(in) :: EJ
|
||
|
double precision,intent(in) :: Ex
|
||
|
double precision,intent(in) :: Ec
|
||
|
double precision,intent(in) :: Ew
|
||
|
|
||
|
integer :: HOMO
|
||
|
integer :: LUMO
|
||
|
double precision :: Gap
|
||
|
|
||
|
! HOMO, LUMO, and Gap
|
||
|
|
||
|
HOMO = nO
|
||
|
|
||
|
LUMO = HOMO + 1
|
||
|
|
||
|
Gap = eps(LUMO) - eps(HOMO)
|
||
|
|
||
|
! Dump results
|
||
|
|
||
|
|
||
|
write(*,*)
|
||
|
write(*,'(A60)') '-------------------------------------------------'
|
||
|
write(*,'(A40)') ' Summary '
|
||
|
write(*,'(A60)') '-------------------------------------------------'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
|
||
|
write(*,'(A60)') '-------------------------------------------------'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex + Ec,' au'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
|
||
|
write(*,'(A40,1X,F16.10,A3)') ' Correlation energy: ',Ec,' 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 energy:',eps(HOMO)*HatoeV,' eV'
|
||
|
write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',eps(LUMO)*HatoeV,' eV'
|
||
|
write(*,'(A40,F13.6,A3)') ' KS HOMO-LUMO gap:',Gap*HatoeV,' eV'
|
||
|
write(*,'(A60)') '-------------------------------------------------'
|
||
|
write(*,*)
|
||
|
|
||
|
! Print results
|
||
|
|
||
|
write(*,'(A50)') '-----------------------------------------'
|
||
|
write(*,'(A50)') ' Kohn-Sham orbital coefficients '
|
||
|
write(*,'(A50)') '-----------------------------------------'
|
||
|
call matout(nBas,nBas,c(:,:))
|
||
|
write(*,*)
|
||
|
write(*,'(A50)') '---------------------------------------'
|
||
|
write(*,'(A50)') ' Kohn-Sham orbital energies '
|
||
|
write(*,'(A50)') '---------------------------------------'
|
||
|
call matout(nBas,1,eps(:))
|
||
|
write(*,*)
|
||
|
|
||
|
end subroutine print_RKS
|