mirror of
https://github.com/pfloos/quack
synced 2024-11-19 12:32:36 +01:00
72 lines
1.9 KiB
Fortran
72 lines
1.9 KiB
Fortran
subroutine oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Omega,XpY,XmY,os)
|
|
|
|
! Compute linear response
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
integer,intent(in) :: maxS
|
|
double precision :: dipole_int(nBas,nBas,ncart)
|
|
double precision,intent(in) :: Omega(nS)
|
|
double precision,intent(in) :: XpY(nS,nS)
|
|
double precision,intent(in) :: XmY(nS,nS)
|
|
|
|
! Local variables
|
|
|
|
integer :: ia,jb,i,j,a,b
|
|
integer :: ixyz
|
|
|
|
double precision,allocatable :: f(:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: os(nS)
|
|
|
|
! Memory allocation
|
|
|
|
allocate(f(maxS,ncart))
|
|
|
|
! Initialization
|
|
|
|
f(:,:) = 0d0
|
|
|
|
! Compute dipole moments and oscillator strengths
|
|
|
|
do ia=1,maxS
|
|
do ixyz=1,ncart
|
|
jb = 0
|
|
do j=nC+1,nO
|
|
do b=nO+1,nBas-nR
|
|
jb = jb + 1
|
|
f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,jb)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
f(:,:) = sqrt(2d0)*f(:,:)
|
|
|
|
do ia=1,maxS
|
|
os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
|
|
end do
|
|
|
|
write(*,*) '---------------------------------------------------------------'
|
|
write(*,*) ' Transition dipole moment (au) '
|
|
write(*,*) '---------------------------------------------------------------'
|
|
write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
|
|
write(*,*) '---------------------------------------------------------------'
|
|
do ia=1,maxS
|
|
write(*,'(I3,5F12.6)') ia,(f(ia,ixyz),ixyz=1,ncart),sum(f(ia,:)**2),os(ia)
|
|
end do
|
|
write(*,*) '---------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine oscillator_strength
|