subroutine GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa,Om1ab,Om2ab,Om1aa,Om2aa, & rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT,dipole_int,OmBSE,XpY,XmY,TAab,TAaa) ! Compute dynamical effects via perturbation theory for BSE@GT 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 integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS integer,intent(in) :: nOOab integer,intent(in) :: nVVab integer,intent(in) :: nOOaa integer,intent(in) :: nVVaa double precision,intent(in) :: eT(nBas) double precision,intent(in) :: eGT(nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: OmBSE(nS) double precision,intent(in) :: XpY(nS,nS) double precision,intent(in) :: XmY(nS,nS) double precision,intent(in) :: Om1ab(nVVab) double precision,intent(in) :: Om2ab(nOOab) double precision,intent(in) :: rho1ab(nBas,nBas,nVVab) double precision,intent(in) :: rho2ab(nBas,nBas,nOOab) double precision,intent(in) :: Om1aa(nVVaa) double precision,intent(in) :: Om2aa(nOOaa) double precision,intent(in) :: rho1aa(nBas,nBas,nVVaa) double precision,intent(in) :: rho2aa(nBas,nBas,nOOaa) double precision,intent(in) :: TAab(nS,nS) double precision,intent(in) :: TAaa(nS,nS) ! Local variables integer :: ia integer :: maxS = 10 double precision :: gapGT double precision,allocatable :: OmDyn(:) double precision,allocatable :: ZDyn(:) double precision,allocatable :: X(:) double precision,allocatable :: Y(:) double precision,allocatable :: dTAab(:,:) double precision,allocatable :: ZAab(:,:) double precision,allocatable :: dTAaa(:,:) double precision,allocatable :: ZAaa(:,:) ! Memory allocation maxS = min(nS,maxS) allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),dTAab(nS,nS),ZAab(nS,nS),dTAaa(nS,nS),ZAaa(nS,nS)) if(dTDA) then write(*,*) write(*,*) '*** dynamical TDA activated ***' write(*,*) else print*, ' Beyond-TDA dynamical correction for BSE@GT NYI' return end if OmDyn(:) = 0d0 ZDyn(:) = 0d0 do ia=1,maxS ! Compute dynamical T-matrix for alpha-beta block call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab) ! Compute dynamical T-matrix for alpha-beta block call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) ! First-order correction if(ispin == 1) then ZDyn(ia) = - dot_product(X,matmul(ZAaa+ZAab,X)) OmDyn(ia) = - dot_product(X,matmul(dTAaa+dTAab,X)) + dot_product(X,matmul(TAaa+TAab,X)) end if if(ispin == 2) then ZDyn(ia) = - dot_product(X,matmul(ZAaa-ZAab,X)) OmDyn(ia) = - dot_product(X,matmul(dTAaa-dTAab,X)) + dot_product(X,matmul(TAaa-TAab,X)) end if ZDyn(ia) = 1d0/(1d0 - ZDyn(ia)) OmDyn(ia) = ZDyn(ia)*OmDyn(ia) end do !--------------! ! Dump results ! !--------------! gapGT = eGT(nO+1) - eGT(nO) 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 GT gap = ',gapGT*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,maxS 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