mirror of
https://github.com/pfloos/quack
synced 2024-10-30 02:38:27 +01:00
57 lines
1.3 KiB
Fortran
57 lines
1.3 KiB
Fortran
|
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
|