mirror of
https://github.com/pfloos/quack
synced 2025-03-15 05:16:32 +01:00
37 lines
1.2 KiB
Fortran
37 lines
1.2 KiB
Fortran
subroutine print_excitation_energies(method,manifold,nS,Om)
|
|
|
|
! Print excitation energies for a given spin manifold
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
character(len=*),intent(in) :: method
|
|
character(len=*),intent(in) :: manifold
|
|
integer,intent(in) :: nS
|
|
double precision,intent(in) :: Om(nS)
|
|
|
|
! Local variables
|
|
|
|
integer,parameter :: maxS = 20
|
|
integer :: m
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,'(1X,A15,A15,A15,A9)') trim(method),' calculation: ',trim(manifold),' manifold'
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,'(1X,A1,1X,A5,1X,A1,1X,A23,1X,A1,1X,A23,1X,A1,1X)') &
|
|
'|','State','|',' Excitation energy (au) ','|',' Excitation energy (eV) ','|'
|
|
write(*,*)'-------------------------------------------------------------'
|
|
|
|
do m=1,min(maxS,nS)
|
|
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
|
|
'|',m,'|',Om(m),'|',Om(m)*HaToeV,'|'
|
|
end do
|
|
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine
|