mirror of https://github.com/pfloos/quack
159 lines
5.9 KiB
Fortran
159 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,S,ERI_aaaa,ERI_aabb,ERI_bbbb, &
|
|
dipole_int_aa,dipole_int_bb,cW,eW,eGW,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) :: S(nBas,nBas)
|
|
double precision,intent(in) :: cW(nBas,nBas,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) :: dipole_int_aa(nBas,nBas,ncart)
|
|
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
|
|
|
|
! Local variables
|
|
|
|
integer :: ispin
|
|
integer :: isp_W
|
|
|
|
integer :: nS_aa,nS_bb,nS_sc
|
|
double precision :: EcRPA
|
|
double precision,allocatable :: OmRPA(:)
|
|
double precision,allocatable :: XpY_RPA(:,:)
|
|
double precision,allocatable :: XmY_RPA(:,:)
|
|
double precision,allocatable :: rho_RPA(:,:,:,:)
|
|
|
|
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) :: EcBSE(nspin)
|
|
|
|
! Memory allocation
|
|
|
|
nS_aa = nS(1)
|
|
nS_bb = nS(2)
|
|
nS_sc = nS_aa + nS_bb
|
|
|
|
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(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin))
|
|
|
|
!--------------------------!
|
|
! Spin-conserved screening !
|
|
!--------------------------!
|
|
|
|
isp_W = 1
|
|
EcRPA = 0d0
|
|
|
|
! 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,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
|
|
|
call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
|
|
|
|
|
|
!----------------------------!
|
|
! Spin-conserved excitations !
|
|
!----------------------------!
|
|
|
|
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
|
|
|
|
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,OmRPA,rho_RPA,EcBSE(ispin), &
|
|
OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
|
call print_excitation('BSE@UGW ',5,nS_sc,OmBSE_sc)
|
|
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, &
|
|
cW,S,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
|
|
|
!-------------------------------------------------
|
|
! Compute the dynamical screening at the BSE level
|
|
!-------------------------------------------------
|
|
|
|
if(dBSE) &
|
|
call unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,nS_sc, &
|
|
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
|
|
OmRPA,rho_RPA,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
|
|
|
deallocate(OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc)
|
|
|
|
end if
|
|
|
|
!-----------------------!
|
|
! Spin-flip excitations !
|
|
!-----------------------!
|
|
|
|
if(spin_flip) then
|
|
|
|
ispin = 2
|
|
EcBSE(ispin) = 0d0
|
|
|
|
! Memory allocation
|
|
|
|
allocate(OmBSE_sf(nS_sf),XpY_BSE_sf(nS_sf,nS_sf),XmY_BSE_sf(nS_sf,nS_sf))
|
|
|
|
! Compute spin-flip BSE excitation energies
|
|
|
|
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,OmRPA,rho_RPA,EcBSE(ispin), &
|
|
OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
|
|
|
call print_excitation('BSE@UGW ',6,nS_sf,OmBSE_sf)
|
|
call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, &
|
|
cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
|
|
|
!-------------------------------------------------
|
|
! Compute the dynamical screening at the BSE level
|
|
!-------------------------------------------------
|
|
|
|
if(dBSE) &
|
|
call unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,nS_sc, &
|
|
eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
|
|
OmRPA,rho_RPA,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
|
|
|
deallocate(OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf)
|
|
|
|
end if
|
|
|
|
end subroutine unrestricted_Bethe_Salpeter
|