mirror of
https://github.com/pfloos/quack
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75 lines
1.8 KiB
Fortran
75 lines
1.8 KiB
Fortran
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subroutine static_screening(nBas,nC,nO,nV,nR,eW,ERI,dbERI)
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! Compute the four-index tensor of the static screening W
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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
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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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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eW(nBas)
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! Local variables
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double precision :: EcRPA
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double precision :: eta
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logical :: TDA
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double precision :: chi
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integer :: ispin
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integer :: nS
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integer :: p,q,r,s
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integer :: m
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double precision,allocatable :: Om(:)
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double precision,allocatable :: XpY(:,:)
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:)
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! Output variables
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double precision,intent(out) :: dbERI(nBas,nBas,nBas,nBas)
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! Initialize
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nS = (nO - nC)*(nV - nR)
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allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
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!---------------------------------
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! Compute (singlet) RPA screening
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!---------------------------------
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ispin = 3
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EcRPA = 0d0
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eta = 0d0
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TDA = .false.
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call linear_response(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,Om,XpY,XmY)
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call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
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do p=1,nBas
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do q=1,nBas
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do r=1,nBas
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do s=1,nBas
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chi = 0d0
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do m=1,nS
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chi = chi + rho(p,s,m)*rho(q,r,m)/Om(m)
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enddo
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dbERI(p,q,r,s)= ERI(p,q,r,s) - ERI(p,q,s,r) + 2d0*chi
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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 static_screening
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