mirror of
https://github.com/pfloos/quack
synced 2024-06-23 13:42:19 +02:00
171 lines
5.9 KiB
Fortran
171 lines
5.9 KiB
Fortran
subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
|
|
nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab, &
|
|
eW,eGW,EcRPA,EcBSE)
|
|
|
|
! Compute the Bethe-Salpeter excitation energies
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: TDA_W
|
|
logical,intent(in) :: TDA
|
|
logical,intent(in) :: dBSE
|
|
logical,intent(in) :: dTDA
|
|
logical,intent(in) :: evDyn
|
|
logical,intent(in) :: spin_conserved
|
|
logical,intent(in) :: spin_flip
|
|
|
|
double precision,intent(in) :: eta
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nC(nspin)
|
|
integer,intent(in) :: nO(nspin)
|
|
integer,intent(in) :: nV(nspin)
|
|
integer,intent(in) :: nR(nspin)
|
|
integer,intent(in) :: nS(nspin)
|
|
double precision,intent(in) :: eW(nBas,nspin)
|
|
double precision,intent(in) :: eGW(nBas,nspin)
|
|
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
|
|
double precision,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
|
|
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
integer :: isp_W
|
|
|
|
integer :: nS_aa,nS_bb,nS_sc
|
|
double precision,allocatable :: OmRPA_sc(:)
|
|
double precision,allocatable :: XpY_RPA_sc(:,:)
|
|
double precision,allocatable :: XmY_RPA_sc(:,:)
|
|
double precision,allocatable :: rho_RPA_sc(:,:,:,:)
|
|
double precision,allocatable :: OmBSE_sc(:)
|
|
double precision,allocatable :: XpY_BSE_sc(:,:)
|
|
double precision,allocatable :: XmY_BSE_sc(:,:)
|
|
|
|
integer :: nS_ab,nS_ba,nS_sf
|
|
double precision,allocatable :: OmBSE_sf(:)
|
|
double precision,allocatable :: XpY_BSE_sf(:,:)
|
|
double precision,allocatable :: XmY_BSE_sf(:,:)
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: EcRPA(nspin)
|
|
double precision,intent(out) :: EcBSE(nspin)
|
|
|
|
!----------------------------!
|
|
! Spin-conserved excitations !
|
|
!----------------------------!
|
|
|
|
isp_W = 1
|
|
|
|
! Memory allocation
|
|
|
|
nS_aa = nS(1)
|
|
nS_bb = nS(2)
|
|
nS_sc = nS_aa + nS_bb
|
|
|
|
allocate(OmRPA_sc(nS_sc),XpY_RPA_sc(nS_sc,nS_sc),XmY_RPA_sc(nS_sc,nS_sc),rho_RPA_sc(nBas,nBas,nS_sc,nspin))
|
|
|
|
! Compute spin-conserved RPA screening
|
|
|
|
call unrestricted_linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
|
|
eW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA_sc,rho_RPA_sc,EcRPA(isp_W), &
|
|
OmRPA_sc,XpY_RPA_sc,XmY_RPA_sc)
|
|
|
|
! call print_excitation('RPA@UG0W0',5,nS_sc,OmRPA_sc)
|
|
|
|
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
|
XpY_RPA_sc,rho_RPA_sc)
|
|
|
|
if(spin_conserved) then
|
|
|
|
ispin = 1
|
|
|
|
EcBSE(ispin) = 0d0
|
|
|
|
allocate(OmBSE_sc(nS_sc),XpY_BSE_sc(nS_sc,nS_sc),XmY_BSE_sc(nS_sc,nS_sc))
|
|
|
|
! Compute spin-conserved BSE excitation energies
|
|
|
|
OmBSE_sc(:) = OmRPA_sc(:)
|
|
|
|
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
|
|
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA_sc,rho_RPA_sc,EcBSE(ispin), &
|
|
OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
|
|
|
call print_excitation('BSE@UG0W0',5,nS_sc,OmBSE_sc)
|
|
|
|
!-------------------------------------------------
|
|
! Compute the dynamical screening at the BSE level
|
|
!-------------------------------------------------
|
|
|
|
! if(dBSE) then
|
|
|
|
! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
|
|
!
|
|
! if(evDyn) then
|
|
!
|
|
! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
|
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
|
! else
|
|
!
|
|
! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
|
|
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
|
! end if
|
|
|
|
! end if
|
|
|
|
end if
|
|
|
|
!-----------------------!
|
|
! Spin-flip excitations !
|
|
!-----------------------!
|
|
|
|
if(spin_flip) then
|
|
|
|
ispin = 2
|
|
|
|
EcBSE(ispin) = 0d0
|
|
|
|
! Memory allocation
|
|
|
|
nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2))
|
|
nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1))
|
|
nS_sf = nS_ab + nS_ba
|
|
|
|
allocate(OmBSE_sf(nS_sf),XpY_BSE_sf(nS_sf,nS_sf),XmY_BSE_sf(nS_sf,nS_sf))
|
|
|
|
call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,1d0, &
|
|
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA_sc,rho_RPA_sc,EcBSE(ispin), &
|
|
OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
|
|
|
call print_excitation('BSE@UG0W0',6,nS_sf,OmBSE_sf)
|
|
|
|
!-------------------------------------------------
|
|
! Compute the dynamical screening at the BSE level
|
|
!-------------------------------------------------
|
|
|
|
! if(dBSE) then
|
|
|
|
! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
|
|
|
|
! if(evDyn) then
|
|
!
|
|
! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), &
|
|
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
|
! else
|
|
!
|
|
! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), &
|
|
! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
|
|
! end if
|
|
|
|
! end if
|
|
|
|
end if
|
|
|
|
end subroutine unrestricted_Bethe_Salpeter
|