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BSE add file
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@ -13,6 +13,6 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T T F F
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T T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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151
src/QuAcK/BSE2_dynamic_perturbation_iterative.f90
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151
src/QuAcK/BSE2_dynamic_perturbation_iterative.f90
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@ -0,0 +1,151 @@
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subroutine BSE2_dynamic_perturbation_iterative(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
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! Compute self-consistently the dynamical effects via perturbation theory for BSE2
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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) :: dTDA
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integer,intent(in) :: ispin
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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) :: ERI(nBas,nBas,nBas,nBas)
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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) :: OmBSE(nS)
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double precision,intent(in) :: XpY(nS,nS)
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double precision,intent(in) :: XmY(nS,nS)
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! Local variables
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integer :: ia
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integer,parameter :: maxS = 10
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double precision :: gapGF
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integer :: nSCF
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integer :: maxSCF = 10
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double precision :: Conv
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double precision :: thresh = 1d-3
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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: ZDyn(:)
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double precision,allocatable :: OmOld(:)
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: Ap_dyn(:,:)
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double precision,allocatable :: Am_dyn(:,:)
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double precision,allocatable :: ZAp_dyn(:,:)
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double precision,allocatable :: ZAm_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),OmOld(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),B_dyn(nS,nS))
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! Print main components of transition vectors
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call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY)
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if(dTDA) then
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write(*,*)
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write(*,*) '*** dynamical TDA activated ***'
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write(*,*)
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end if
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gapGF = eGF(nO+1) - eGF(nO)
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Conv = 1d0
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nSCF = 0
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OmOld(:) = OmBSE(:)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(A57,F10.6,A3)') ' BSE2 neutral excitation must be lower than the GF gap = ',gapGF*HaToeV,' eV'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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do while(Conv > thresh .and. nSCF < maxSCF)
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nSCF = nSCF + 1
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A15,I3)') 'Iteration n.',nSCF
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Convergence (eV)'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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do ia=1,min(nS,maxS)
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X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
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Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
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! Resonant part of the BSE correction
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmOld(ia),Ap_dyn,ZAp_dyn)
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if(dTDA) then
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OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X))
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
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else
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! Anti-resonant part of the BSE correction
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmOld(ia),Am_dyn,ZAm_dyn)
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call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,B_dyn)
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ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
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+ dot_product(Y,matmul(ZAm_dyn,Y))
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OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
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- dot_product(Y,matmul(Am_dyn,Y)) &
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+ dot_product(X,matmul(B_dyn,Y)) &
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- dot_product(Y,matmul(B_dyn,X))
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end if
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write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') &
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ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia) + OmDyn(ia) - OmOld(ia))*HaToeV
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end do
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Conv = maxval(abs(OmBSE(:) + OmDyn(:) - OmOld(:)))*HaToeV
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OmOld(:) = OmBSE(:) + OmDyn(:)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A20,1X,F10.6)') ' Convergence = ',Conv
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end do
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! Did it actually converge?
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if(nSCF == maxSCF) then
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write(*,*)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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endif
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end subroutine BSE2_dynamic_perturbation_iterative
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