mirror of
https://github.com/pfloos/quack
synced 2024-09-02 01:23:44 +02:00
36 lines
727 B
Fortran
36 lines
727 B
Fortran
subroutine excitation_density_SOSEX(nBas,nC,nO,nR,nS,G,XpY,rho)
|
|
|
|
! Compute excitation densities
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas,nC,nO,nR,nS
|
|
double precision,intent(in) :: G(nBas,nBas,nBas,nBas),XpY(nS,nS)
|
|
|
|
! Local variables
|
|
|
|
integer :: ia,jb,x,y,j,b
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: rho(nBas,nBas,nS)
|
|
|
|
rho(:,:,:) = 0d0
|
|
do ia=1,nS
|
|
do x=nC+1,nBas-nR
|
|
do y=nC+1,nBas-nR
|
|
jb = 0
|
|
do j=nC+1,nO
|
|
do b=nO+1,nBas-nR
|
|
jb = jb + 1
|
|
rho(x,y,ia) = rho(x,y,ia) + G(x,y,b,j)*XpY(ia,jb)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine excitation_density_SOSEX
|