mirror of
https://github.com/pfloos/quack
synced 2024-11-12 17:13:57 +01:00
118 lines
3.0 KiB
Fortran
118 lines
3.0 KiB
Fortran
subroutine GF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
|
|
|
|
! Compute the resonant part of the dynamic BSE2 matrix
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: ispin
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nOO
|
|
integer,intent(in) :: nVV
|
|
double precision,intent(in) :: eta
|
|
double precision,intent(in) :: lambda
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: eGF(nBas)
|
|
|
|
! Local variables
|
|
|
|
double precision :: dem,num
|
|
integer :: i,j,k,a,b,c
|
|
integer :: ab,ij
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: KB_sta(nVV,nOO)
|
|
|
|
! Initialization
|
|
|
|
KB_sta(:,:) = 0d0
|
|
|
|
! Second-order correlation kernel for the block B of the singlet manifold
|
|
|
|
if(ispin == 1) then
|
|
|
|
ab = 0
|
|
do a=nO+1,nBas-nR
|
|
do b=a,nBas-nR
|
|
ab = ab + 1
|
|
|
|
ij = 0
|
|
do i=nC+1,nO
|
|
do j=i,nO
|
|
ij = ij + 1
|
|
|
|
do k=nC+1,nO
|
|
do c=nO+1,nBas-nR
|
|
|
|
dem = eGF(k) - eGF(c)
|
|
num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
|
|
- ERI(a,k,c,i)*ERI(b,c,j,k) + 2d0*ERI(a,k,c,i)*ERI(b,c,k,j)
|
|
|
|
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
|
|
|
dem = eGF(k) - eGF(c)
|
|
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
|
- ERI(b,k,c,i)*ERI(a,c,j,k) + 2d0*ERI(b,k,c,i)*ERI(a,c,k,j)
|
|
|
|
KB_sta(ab,ij) = KB_sta(ab,ij) - num*dem/(dem**2 + eta**2)
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
! Second-order correlation kernel for the block B of the triplet manifold
|
|
|
|
if(ispin == 2) then
|
|
|
|
ab = 0
|
|
do a=nO+1,nBas-nR
|
|
do b=a+1,nBas-nR
|
|
ab = ab + 1
|
|
|
|
ij = 0
|
|
do i=nC+1,nO
|
|
do j=i+1,nO
|
|
ij = ij + 1
|
|
|
|
do k=nC+1,nO
|
|
do c=nO+1,nBas-nR
|
|
|
|
dem = eGF(k) - eGF(c)
|
|
num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
|
|
- ERI(a,k,c,i)*ERI(b,c,j,k) + ERI(a,k,c,i)*ERI(b,c,k,j)
|
|
|
|
KB_sta(ab,ij) = KB_sta(ab,ij) + 2d0*num*dem/(dem**2 + eta**2)
|
|
|
|
dem = eGF(k) - eGF(c)
|
|
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
|
- ERI(b,k,c,i)*ERI(a,c,j,k) + ERI(b,k,c,i)*ERI(a,c,k,j)
|
|
|
|
KB_sta(ab,ij) = KB_sta(ab,ij) - 2d0*num*dem/(dem**2 + eta**2)
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end if
|
|
|
|
end subroutine
|