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https://github.com/pfloos/quack
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67 lines
1.8 KiB
Fortran
67 lines
1.8 KiB
Fortran
subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB)
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! Compute the OVVO block of the static T-matrix for the coupling block
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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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integer,intent(in) :: nS
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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double precision,intent(in) :: eta
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double precision,intent(in) :: lambda
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: Omega1(nVV)
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double precision,intent(in) :: rho1(nBas,nBas,nVV)
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double precision,intent(in) :: Omega2(nOO)
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double precision,intent(in) :: rho2(nBas,nBas,nOO)
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! Local variables
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kl,cd
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! Output variables
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double precision,intent(out) :: TB(nS,nS)
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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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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chi = 0d0
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do cd=1,nVV
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eps = Omega1(cd)
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! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
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chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
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enddo
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do kl=1,nOO
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eps = - Omega2(kl)
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! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
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enddo
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TB(ia,jb) = TB(ia,jb) + 1d0*lambda*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_Tmatrix_TB
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