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