mirror of https://github.com/pfloos/quack
60 lines
1.3 KiB
Fortran
60 lines
1.3 KiB
Fortran
subroutine GTpp_regularization(nBas,nC,nO,nV,nR,nOO,nVV,e,Om1,rho1,Om2,rho2)
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! Regularize GTpp excitation densities via SRG
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implicit none
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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nOO
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integer,intent(in) :: nVV
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integer,intent(in) :: e(nBas)
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double precision,intent(in) :: Om1(nVV)
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double precision,intent(in) :: Om2(nOO)
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! Local variables
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integer :: p,i,a,m
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double precision :: s
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double precision :: kappa
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double precision :: Dpim,Dpam
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! Output variables
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double precision,intent(inout):: rho1(nBas,nBas,nVV)
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double precision,intent(inout):: rho2(nBas,nBas,nOO)
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! SRG flow parameter
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s = 100d0
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! Regularize excitation densities
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do p=nC+1,nBas-nR
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do m=1,nVV
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do i=nC+1,nO
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Dpim = e(p) + e(i) - Om1(m)
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kappa = exp(-Dpim*Dpim*s)
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rho1(p,i,m) = kappa*rho1(p,i,m)
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end do
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end do
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do m=1,nOO
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do a=nO+1,nBas-nR
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Dpam = e(p) + e(a) - Om2(m)
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kappa = exp(-Dpam*Dpam*s)
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rho2(p,a,m) = kappa*rho2(p,a,m)
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end do
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end do
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end do
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end subroutine
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