mirror of
https://github.com/pfloos/quack
synced 2024-06-01 19:05:27 +02:00
66 lines
1.3 KiB
Fortran
66 lines
1.3 KiB
Fortran
subroutine excitation_density_SOSEX_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
|
|
|
|
! Compute excitation densities
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas,nC,nO,nR,nS
|
|
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
|
|
|
|
! Local variables
|
|
|
|
double precision,allocatable :: scr(:,:,:)
|
|
integer :: mu,nu,la,si,ia,jb,x,y,j,b
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: rho(nBas,nBas,nS)
|
|
|
|
! Memory allocation
|
|
allocate(scr(nBas,nBas,nS))
|
|
|
|
rho(:,:,:) = 0d0
|
|
do nu=1,nBas
|
|
do si=1,nBas
|
|
do ia=1,nS
|
|
jb = 0
|
|
do j=nC+1,nO
|
|
do b=nO+1,nBas-nR
|
|
jb = jb + 1
|
|
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
scr(:,:,:) = 0d0
|
|
do mu=1,nBas
|
|
do la=1,nBas
|
|
do ia=1,nS
|
|
do nu=1,nBas
|
|
do si=1,nBas
|
|
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
rho(:,:,:) = 0d0
|
|
do ia=1,nS
|
|
do x=nC+1,nBas-nR
|
|
do y=nC+1,nBas-nR
|
|
do mu=1,nBas
|
|
do la=1,nBas
|
|
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
end subroutine excitation_density_SOSEX_RI
|