mirror of
https://github.com/pfloos/quack
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152 lines
5.3 KiB
Fortran
152 lines
5.3 KiB
Fortran
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subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
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nBas,nC,nO,nV,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,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) :: nSa
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integer,intent(in) :: nSb
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integer,intent(in) :: nSt
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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 :: OmRPA(nSt)
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double precision :: XpY_RPA(nSt,nSt)
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double precision :: XmY_RPA(nSt,nSt)
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double precision :: rho_RPA(nBas,nBas,nSt,nspin)
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! Local variables
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integer :: ispin
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integer :: isp_W
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double precision,allocatable :: OmBSE(:)
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double precision,allocatable :: XpY_BSE(:,:)
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double precision,allocatable :: XmY_BSE(:,:)
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! Output variables
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double precision,intent(out) :: EcRPA
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double precision,intent(out) :: EcBSE
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! Memory allocation
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allocate(OmBSE(nSt),XpY_BSE(nSt,nSt),XmY_BSE(nSt,nSt))
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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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isp_W = 1
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EcBSE = 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,nSa,nSb,nSt,1d0, &
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eW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
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! Compute BSE excitation energies
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OmBSE(:) = OmRPA(:)
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call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA,EcBSE,OmBSE,XpY_BSE,XmY_BSE)
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call print_excitation('BSE@UG0W0',5,nSt,OmBSE)
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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) then
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! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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!
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! if(evDyn) then
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!
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! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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! else
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!
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! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), &
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! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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! end if
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! end if
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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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! isp_W = 1
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! EcBSE(ispin) = 0d0
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! ! Compute (singlet) RPA screening
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! call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, &
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! rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin))
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! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin))
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! ! Compute BSE excitation energies
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! OmBSE(:,ispin) = OmRPA(:,ispin)
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! call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, &
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! rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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! call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin))
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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) then
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! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
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! if(evDyn) then
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!
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! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), &
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! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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! else
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!
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! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), &
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! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin))
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! end if
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! end if
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! end if
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end subroutine unrestricted_Bethe_Salpeter
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