mirror of https://github.com/pfloos/quack
43 lines
1.4 KiB
Fortran
43 lines
1.4 KiB
Fortran
subroutine print_excitation(method,ispin,nS,Omega)
|
|
|
|
! Print excitation energies for a given spin manifold
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
character*4,intent(in) :: method
|
|
integer,intent(in) :: ispin,nS
|
|
double precision,intent(in) :: Omega(nS)
|
|
|
|
! Local variables
|
|
|
|
character*7 :: spin_manifold
|
|
integer,parameter :: maxS = 32
|
|
integer :: ia
|
|
|
|
if(ispin == 1) spin_manifold = 'singlet'
|
|
if(ispin == 2) spin_manifold = 'triplet'
|
|
if(ispin == 3) spin_manifold = 'spinorb'
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,'(1X,A1,1X,A14,A14,A7,A9,A15)')'|',method,' calculation: ',spin_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 ia=1,min(nS,maxS)
|
|
write(*,'(1X,A1,1X,I5,1X,A1,1X,F23.6,1X,A1,1X,F23.6,1X,A1,1X)') &
|
|
'|',ia,'|',Omega(ia),'|',Omega(ia)*HaToeV,'|'
|
|
enddo
|
|
|
|
write(*,*)'-------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine print_excitation
|
|
|
|
|