2020-01-23 21:22:41 +01:00
|
|
|
subroutine Bethe_Salpeter(TDA,singlet_manifold,triplet_manifold,eta, &
|
2020-01-14 21:27:34 +01:00
|
|
|
nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE)
|
|
|
|
|
|
|
|
|
|
! Compute the Bethe-Salpeter excitation energies
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
|
|
|
|
logical,intent(in) :: TDA
|
|
|
|
|
logical,intent(in) :: singlet_manifold
|
|
|
|
|
logical,intent(in) :: triplet_manifold
|
|
|
|
|
|
2020-01-23 21:22:41 +01:00
|
|
|
double precision,intent(in) :: eta
|
2020-01-14 21:27:34 +01:00
|
|
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
|
|
|
|
double precision,intent(in) :: eW(nBas)
|
|
|
|
|
double precision,intent(in) :: eGW(nBas)
|
|
|
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
|
|
|
|
|
|
double precision :: Omega(nS,nspin)
|
|
|
|
|
double precision :: XpY(nS,nS,nspin)
|
|
|
|
|
double precision :: XmY(nS,nS,nspin)
|
|
|
|
|
double precision :: rho(nBas,nBas,nS,nspin)
|
|
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
|
|
|
|
|
integer :: ispin
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
|
|
double precision,intent(out) :: EcRPA(nspin)
|
|
|
|
|
double precision,intent(out) :: EcBSE(nspin)
|
|
|
|
|
|
|
|
|
|
! Singlet manifold
|
|
|
|
|
|
|
|
|
|
if(singlet_manifold) then
|
|
|
|
|
|
|
|
|
|
ispin = 1
|
|
|
|
|
EcBSE(ispin) = 0d0
|
|
|
|
|
|
2020-03-12 15:04:16 +01:00
|
|
|
! call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
|
|
|
|
! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
|
! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
2020-01-14 21:27:34 +01:00
|
|
|
|
2020-01-23 21:22:41 +01:00
|
|
|
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
2020-01-14 21:27:34 +01:00
|
|
|
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
|
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
|
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
! Triplet manifold
|
|
|
|
|
|
|
|
|
|
if(triplet_manifold) then
|
|
|
|
|
|
|
|
|
|
ispin = 2
|
|
|
|
|
EcBSE(ispin) = 0d0
|
|
|
|
|
|
2020-01-23 21:22:41 +01:00
|
|
|
call linear_response(ispin,.true.,TDA,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
|
2020-01-14 21:27:34 +01:00
|
|
|
rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
|
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin))
|
|
|
|
|
|
2020-01-23 21:22:41 +01:00
|
|
|
call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
|
2020-01-14 21:27:34 +01:00
|
|
|
rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
|
|
|
|
|
call print_excitation('BSE ',ispin,nS,Omega(:,ispin))
|
|
|
|
|
|
|
|
|
|
end if
|
|
|
|
|
|
|
|
|
|
end subroutine Bethe_Salpeter
|
