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https://github.com/pfloos/quack
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144 lines
4.9 KiB
Fortran
144 lines
4.9 KiB
Fortran
subroutine Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int, &
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OmRPA,rho_RPA,OmBSE,XpY,XmY)
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! Compute self-consistently the 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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logical,intent(in) :: dTDA
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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) :: eGW(nBas)
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double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
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double precision,intent(in) :: OmRPA(nS)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS)
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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 :: gapGW
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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 :: 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 :: Bp_dyn(:,:)
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double precision,allocatable :: Bm_dyn(:,:)
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! Memory allocation
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allocate(OmDyn(nS),OmOld(nS),X(nS),Y(nS),Ap_dyn(nS,nS))
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if(.not.dTDA) allocate(Am_dyn(nS,nS),Bp_dyn(nS,nS),Bm_dyn(nS,nS))
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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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gapGW = eGW(nO+1) - eGW(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)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*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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! First-order correction
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if(dTDA) then
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! Resonant part of the BSE correction
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call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia),Ap_dyn)
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OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:)))
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else
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! Anti-resonant part of the BSE correction
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call Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,OmOld(ia), &
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Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
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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(Bp_dyn(:,:),Y(:))) &
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- dot_product(Y(:),matmul(Bm_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 Bethe_Salpeter_dynamic_perturbation_iterative
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