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quack/src/LR/phGLR_A.f90

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2024-09-06 21:35:42 +02:00
subroutine phRLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
! Compute resonant block of the ph channel
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: dRPA
integer,intent(in) :: nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: lambda
double precision,intent(in) :: e(nOrb)
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
! Local variables
double precision :: delta_dRPA
double precision,external :: Kronecker_delta
integer :: i,j,a,b,ia,jb
! Output variables
double precision,intent(out) :: Aph(nS,nS)
! Direct RPA
delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0
! Build A matrix for spin orbitals
ia = 0
do i=nC+1,nO
do a=nO+1,nOrb-nR
ia = ia + 1
jb = 0
do j=nC+1,nO
do b=nO+1,nOrb-nR
jb = jb + 1
Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
+ lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
end do
end do
end do
end do
end subroutine