mirror of https://github.com/pfloos/quack
86 lines
2.3 KiB
Fortran
86 lines
2.3 KiB
Fortran
subroutine phULR_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os)
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! Compute linear response
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nS(nspin)
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integer,intent(in) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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integer,intent(in) :: maxS
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double precision :: dipole_int_aa(nBas,nBas,ncart)
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double precision :: dipole_int_bb(nBas,nBas,ncart)
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double precision,intent(in) :: Omega(nSt)
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double precision,intent(in) :: XpY(nSt,nSt)
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double precision,intent(in) :: XmY(nSt,nSt)
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! Local variables
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integer :: ia,jb,i,j,a,b
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integer :: ixyz
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double precision,allocatable :: f(:,:)
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! Output variables
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double precision :: os(maxS)
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! Memory allocation
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allocate(f(maxS,ncart))
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! Initialization
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f(:,:) = 0d0
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! Compute dipole moments and oscillator strengths
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do ia=1,maxS
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do ixyz=1,ncart
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jb = 0
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do j=nC(1)+1,nO(1)
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do b=nO(1)+1,nBas-nR(1)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int_aa(j,b,ixyz)*XpY(ia,jb)
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end do
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end do
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jb = 0
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do j=nC(2)+1,nO(2)
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do b=nO(2)+1,nBas-nR(2)
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int_bb(j,b,ixyz)*XpY(ia,nSa+jb)
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end do
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end do
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end do
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end do
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do ia=1,maxS
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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write(*,*) '---------------------------------------------------------------'
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write(*,*) ' Transition dipole moment (au) '
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write(*,*) '---------------------------------------------------------------'
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write(*,'(A3,5A12)') '#','X','Y','Z','dip. str.','osc. str.'
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write(*,*) '---------------------------------------------------------------'
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do ia=1,maxS
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write(*,'(I3,5F12.6)') ia,(f(ia,ixyz),ixyz=1,ncart),sum(f(ia,:)**2),os(ia)
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end do
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write(*,*) '---------------------------------------------------------------'
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write(*,*)
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end subroutine
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