mirror of https://github.com/pfloos/quack
108 lines
2.3 KiB
Fortran
108 lines
2.3 KiB
Fortran
subroutine phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
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! Compute resonant block of the ph channel
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dRPA
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integer,intent(in) :: ispin
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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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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: delta_dRPA
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double precision,external :: Kronecker_delta
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integer :: i,j,a,b,ia,jb
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! Output variables
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double precision,intent(out) :: Aph(nS,nS)
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! Direct RPA
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delta_dRPA = 0d0
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if(dRPA) delta_dRPA = 1d0
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! Build A matrix for single manifold
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if(ispin == 1) then
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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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Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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+ 2d0*lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
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end do
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end do
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end do
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end do
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end if
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! Build A matrix for triplet manifold
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if(ispin == 2) then
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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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Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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- (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
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end do
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end do
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end do
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end do
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end if
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! Build A matrix for spin orbitals
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if(ispin == 3) then
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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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Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
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+ lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
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end do
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end do
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end do
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end do
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end if
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end subroutine
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