mirror of https://github.com/pfloos/quack
57 lines
1.3 KiB
Fortran
57 lines
1.3 KiB
Fortran
subroutine GTeh_regularization(nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR)
|
|
|
|
! Regularize GTeh excitation densities via SRG
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC
|
|
integer,intent(in) :: nO
|
|
integer,intent(in) :: nV
|
|
integer,intent(in) :: nR
|
|
integer,intent(in) :: nS
|
|
integer,intent(in) :: e(nBas)
|
|
integer,intent(in) :: Om(nS)
|
|
|
|
! Local variables
|
|
|
|
integer :: p,i,a,m
|
|
double precision :: s
|
|
double precision :: kappa
|
|
double precision :: Dpim,Dpam
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(inout):: rhoL(nBas,nBas,nS)
|
|
double precision,intent(inout):: rhoR(nBas,nBas,nS)
|
|
|
|
! SRG flow parameter
|
|
|
|
s = 100d0
|
|
|
|
! Regularize excitation densities
|
|
|
|
do p=nC+1,nBas-nR
|
|
do m=1,nS
|
|
|
|
do i=nC+1,nO
|
|
Dpim = e(p) - e(i) + Om(m)
|
|
kappa = 1d0 - exp(-Dpim*Dpim*s)
|
|
rhoL(i,p,m) = kappa*rhoL(i,p,m)
|
|
rhoR(i,p,m) = kappa*rhoR(i,p,m)
|
|
end do
|
|
|
|
do a=nO+1,nBas-nR
|
|
Dpam = e(p) - e(a) - Om(m)
|
|
kappa = 1d0 - exp(-Dpam*Dpam*s)
|
|
rhoL(p,a,m) = kappa*rhoL(p,a,m)
|
|
rhoR(p,a,m) = kappa*rhoR(p,a,m)
|
|
end do
|
|
|
|
end do
|
|
end do
|
|
|
|
end subroutine
|