diff --git a/src/CC/static_screening.f90 b/src/CC/static_screening.f90 deleted file mode 100644 index df17b74..0000000 --- a/src/CC/static_screening.f90 +++ /dev/null @@ -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