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QuAcK/src/GW/RGW_SRG_ReSigC.f90

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1.3 KiB
Fortran
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2024-09-11 18:41:27 +02:00
double precision function RGW_SRG_ReSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho)
! Compute diagonal of the correlation part of the self-energy
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: p
double precision,intent(in) :: w
double precision,intent(in) :: s
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: i,a,m
double precision :: Dpim,Dpam
! Initialize
RGW_SRG_ReSigC = 0d0
! Occupied part of the correlation self-energy
do i=nC+1,nO
do m=1,nS
Dpim = w - e(i) + Om(m)
RGW_SRG_ReSigC = RGW_SRG_ReSigC &
+ 2d0*rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
end do
end do
! Virtual part of the correlation self-energy
do a=nO+1,nBas-nR
do m=1,nS
Dpam = w - e(a) - Om(m)
RGW_SRG_ReSigC = RGW_SRG_ReSigC &
+ 2d0*rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
end do
end do
end function