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https://github.com/pfloos/quack
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107 lines
3.9 KiB
Fortran
107 lines
3.9 KiB
Fortran
subroutine BSE2_dynamic_perturbation(ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,eHF,eGF,OmBSE,XpY,XmY)
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! Compute dynamical effects via perturbation theory for BSE
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implicit none
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include 'parameters.h'
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! Input variables
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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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logical :: dTDA = .true.
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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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double precision,allocatable :: OmDyn(:)
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double precision,allocatable :: ZDyn(:)
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double precision,allocatable :: X(:)
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double precision,allocatable :: Y(:)
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double precision,allocatable :: A_dyn(:,:)
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double precision,allocatable :: ZA_dyn(:,:)
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double precision,allocatable :: B_dyn(:,:)
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double precision,allocatable :: ZB_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS))
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if(.not.dTDA) allocate(B_dyn(nS,nS),ZB_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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gapGF = eGF(nO+1) - eGF(nO)
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*) ' First-order dynamical correction to static 2nd-order Bethe-Salpeter excitation energies '
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(A58,F10.6,A3)') ' BSE neutral excitation must be lower than the GF2 gap = ',gapGF*HaToeV,' eV'
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (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 for dynamical TDA
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call BSE2_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),OmBSE(ia),A_dyn(:,:),ZA_dyn(:,:))
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if(dTDA) then
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ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:)))
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else
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! Anti-resonant part of the BSE correction (frequency independent)
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call BSE2_B_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI(:,:,:,:),eGF(:),B_dyn(:,:),ZB_dyn(:,:))
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ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) &
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- dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) &
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+ dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) &
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- dot_product(Y(:),matmul(ZB_dyn(:,:),X(:)))
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OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) &
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- dot_product(Y(:),matmul(A_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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ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
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OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
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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,ZDyn(ia)
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end do
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write(*,*) '---------------------------------------------------------------------------------------------------'
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write(*,*)
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end subroutine BSE2_dynamic_perturbation
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