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mirror of https://github.com/pfloos/quack synced 2024-11-19 04:22:39 +01:00

remove static_screening

This commit is contained in:
Pierre-Francois Loos 2023-07-20 22:09:12 +02:00
parent 752edf29bf
commit e6d68ea534

View File

@ -1,74 +0,0 @@
subroutine static_screening(nBas,nC,nO,nV,nR,eW,ERI,dbERI)
! Compute the four-index tensor of the static screening W
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eW(nBas)
! Local variables
double precision :: EcRPA
double precision :: eta
logical :: TDA
double precision :: chi
integer :: ispin
integer :: nS
integer :: p,q,r,s
integer :: m
double precision,allocatable :: Om(:)
double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rho(:,:,:)
! Output variables
double precision,intent(out) :: dbERI(nBas,nBas,nBas,nBas)
! Initialize
nS = (nO - nC)*(nV - nR)
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
!---------------------------------
! Compute (singlet) RPA screening
!---------------------------------
ispin = 3
EcRPA = 0d0
eta = 0d0
TDA = .false.
call phLR(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,EcRPA,Om,XpY,XmY)
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
do p=1,nBas
do q=1,nBas
do r=1,nBas
do s=1,nBas
chi = 0d0
do m=1,nS
chi = chi + rho(p,s,m)*rho(q,r,m)/Om(m)
enddo
dbERI(p,q,r,s)= ERI(p,q,r,s) - ERI(p,q,s,r) + 2d0*chi
enddo
enddo
enddo
enddo
end subroutine