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https://github.com/pfloos/quack
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111 lines
4.5 KiB
Fortran
111 lines
4.5 KiB
Fortran
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subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,nS_sc,eGW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,dipole_int_aa,dipole_int_bb, &
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OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE)
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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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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(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) :: nS(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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integer,intent(in) :: nS_sc
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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,intent(in) :: ERI_abab(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
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double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
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double precision,intent(in) :: OmRPA(nS_sc)
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double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin)
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double precision,intent(in) :: OmBSE(nSt)
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double precision,intent(in) :: XpY_BSE(nSt,nSt)
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double precision,intent(in) :: XmY_BSE(nSt,nSt)
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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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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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! Memory allocation
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allocate(OmDyn(nSt),ZDyn(nSt),X(nSt),Y(nSt),A_dyn(nSt,nSt),ZA_dyn(nSt,nSt))
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! Print main components of transition vectors
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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 = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2)) - max(eGW(nO(1),1),eGW(nO(2),2))
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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(*,'(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(nSt,maxS)
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X(:) = 0.5d0*(XpY_BSE(ia,:) + XmY_BSE(ia,:))
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Y(:) = 0.5d0*(XpY_BSE(ia,:) - XmY_BSE(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 for dynamical TDA
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call unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,OmBSE(ia),A_dyn)
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! Renormalization factor of the resonant parts for dynamical TDA
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call unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,OmBSE(ia),ZA_dyn)
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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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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 unrestricted_Bethe_Salpeter_dynamic_perturbation
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