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https://github.com/pfloos/quack
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130 lines
4.2 KiB
Fortran
130 lines
4.2 KiB
Fortran
subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE)
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! Compute the second-order 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
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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) :: singlet
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logical,intent(in) :: triplet
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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
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: eGF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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! Local variables
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integer :: ispin
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double precision,allocatable :: OmBSE(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: XmY(:,:,:)
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double precision :: rho
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double precision,allocatable :: A_sta(:,:,:)
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double precision,allocatable :: B_sta(:,:,:)
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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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allocate(OmBSE(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin), &
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A_sta(nS,nS,nspin),B_sta(nS,nS,nspin))
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!-------------------
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! Singlet manifold
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!-------------------
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if(singlet) then
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ispin = 1
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EcBSE(ispin) = 0d0
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! Compute static kernel
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call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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if(dBSE) then
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if(evDyn) then
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call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,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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! Triplet manifold
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!-------------------
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if(triplet) then
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ispin = 2
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EcBSE(ispin) = 0d0
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! Compute static kernel
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call BSE2_A_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,A_sta(:,:,ispin))
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if(.not.TDA) call BSE2_B_matrix_static(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_sta(:,:,ispin))
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! Compute BSE2 excitation energies
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,-A_sta(:,:,ispin),-B_sta(:,:,ispin), &
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EcBSE(ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call print_excitation('BSE2 ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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! Compute dynamic correction for BSE via perturbation theory
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if(dBSE) then
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if(evDyn) then
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call BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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else
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call BSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF, &
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A_sta(:,:,ispin),B_sta(:,:,ispin),OmBSE(:,ispin),XpY(:,:,ispin),XmY(:,:,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 BSE2
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