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https://github.com/pfloos/quack
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66 lines
1.3 KiB
Fortran
66 lines
1.3 KiB
Fortran
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subroutine excitation_density_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
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! Compute excitation densities in the RI approximation
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nR,nS
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double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
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! Local variables
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double precision,allocatable :: scr(:,:,:)
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integer :: mu,nu,la,si,ia,jb,x,y,j,b
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! Output variables
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double precision,intent(out) :: rho(nBas,nBas,nS)
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! Memory allocation
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allocate(scr(nBas,nBas,nS))
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rho(:,:,:) = 0d0
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do nu=1,nBas
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do si=1,nBas
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do ia=1,nS
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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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rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
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enddo
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enddo
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enddo
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enddo
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enddo
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scr(:,:,:) = 0d0
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do mu=1,nBas
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do la=1,nBas
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do ia=1,nS
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do nu=1,nBas
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do si=1,nBas
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scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
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enddo
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enddo
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enddo
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enddo
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enddo
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rho(:,:,:) = 0d0
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do ia=1,nS
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do mu=1,nBas
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do la=1,nBas
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rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
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enddo
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enddo
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enddo
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enddo
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enddo
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end subroutine excitation_density_RI
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