subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,nS_sc,eW,eGW, & ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, & OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE) ! Compute dynamical effects via perturbation theory for BSE implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin logical,intent(in) :: dTDA double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nV(nspin) integer,intent(in) :: nR(nspin) integer,intent(in) :: nS(nspin) integer,intent(in) :: nSa integer,intent(in) :: nSb integer,intent(in) :: nSt integer,intent(in) :: nS_sc double precision,intent(in) :: eW(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) double precision,intent(in) :: OmRPA(nS_sc) double precision,intent(in) :: rho_RPA(nBas,nBas,nS_sc,nspin) double precision,intent(in) :: OmBSE(nSt) double precision,intent(in) :: XpY_BSE(nSt,nSt) double precision,intent(in) :: XmY_BSE(nSt,nSt) ! Local variables integer :: ia integer,parameter :: maxS = 10 double precision :: gapGW double precision,allocatable :: OmDyn(:) double precision,allocatable :: ZDyn(:) double precision,allocatable :: X(:) double precision,allocatable :: Y(:) double precision,allocatable :: A_dyn(:,:) double precision,allocatable :: ZA_dyn(:,:) ! Memory allocation allocate(OmDyn(nSt),ZDyn(nSt),X(nSt),Y(nSt),A_dyn(nSt,nSt),ZA_dyn(nSt,nSt)) ! Print main components of transition vectors if(dTDA) then write(*,*) write(*,*) '*** dynamical TDA activated ***' write(*,*) end if gapGW = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2)) - max(eGW(nO(1),1),eGW(nO(2),2)) write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies ' write(*,*) '---------------------------------------------------------------------------------------------------' write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV' write(*,*) '---------------------------------------------------------------------------------------------------' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' do ia=1,min(nSt,maxS) X(:) = 0.5d0*(XpY_BSE(ia,:) + XmY_BSE(ia,:)) Y(:) = 0.5d0*(XpY_BSE(ia,:) - XmY_BSE(ia,:)) ! First-order correction if(dTDA) then ! Resonant part of the BSE correction for dynamical TDA call unrestricted_Bethe_Salpeter_A_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, & ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE(ia),A_dyn) ! Renormalization factor of the resonant parts for dynamical TDA call unrestricted_Bethe_Salpeter_ZA_matrix_dynamic(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_sc,1d0,eGW, & ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,OmBSE(ia),ZA_dyn) ZDyn(ia) = dot_product(X,matmul(ZA_dyn,X)) OmDyn(ia) = dot_product(X,matmul( A_dyn,X)) end if ZDyn(ia) = 1d0/(1d0 - ZDyn(ia)) OmDyn(ia) = ZDyn(ia)*OmDyn(ia) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia) end do write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) end subroutine unrestricted_Bethe_Salpeter_dynamic_perturbation