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https://github.com/pfloos/quack
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121 lines
3.0 KiB
Fortran
121 lines
3.0 KiB
Fortran
subroutine print_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nS,dipole_int,Omega,XpY,XmY)
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! Print transition vectors for linear response calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: spin_allowed
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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logical :: debug = .false.
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integer :: ia,jb,i,j,a,b
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integer :: ixyz
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integer,parameter :: maxS = 10
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double precision :: norm
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double precision,parameter :: thres_vec = 0.1d0
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: f(:,:)
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double precision,allocatable :: os(:)
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! Memory allocation
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allocate(X(nS),Y(nS),f(nS,ncart),os(nS))
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! Initialization
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f(:,:) = 0d0
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os(:) = 0d0
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! Compute dipole moments and oscillator strengths
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if(spin_allowed) then
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do ia=1,nS
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do ixyz=1,ncart
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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f(ia,ixyz) = f(ia,ixyz) + dipole_int(j,b,ixyz)*XpY(ia,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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f(:,:) = sqrt(2d0)*f(:,:)
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do ia=1,nS
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os(ia) = 2d0/3d0*Omega(ia)*sum(f(ia,:)**2)
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end do
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if(debug) then
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write(*,*) '------------------------'
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write(*,*) ' Dipole moments (X Y Z) '
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write(*,*) '------------------------'
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call matout(nS,ncart,f)
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write(*,*)
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write(*,*) '----------------------'
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write(*,*) ' Oscillator strengths '
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write(*,*) '----------------------'
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call matout(nS,1,os)
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write(*,*)
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end if
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end if
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! Print details about excitations
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do ia=1,min(nS,maxS)
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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print*,'---------------------------------------------'
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write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A1)') ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' (f = ',os(ia),')'
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print*,'---------------------------------------------'
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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if(abs(X(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' -> ',b,' = ',X(jb)/sqrt(2d0)
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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+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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if(abs(Y(jb)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') j,' <- ',b,' = ',Y(jb)/sqrt(2d0)
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end do
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end do
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write(*,*)
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print*,'<S**2> = ',2d0*sum(X(:)**2 + Y(:)**2)
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end do
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! Thomas-Reiche-Kuhn sum rule
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write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:))
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write(*,*)
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end subroutine print_transition_vectors
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