subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int, & OmRPA,rho_RPA,Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) ! 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 integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS integer,intent(in) :: nOO integer,intent(in) :: nVV double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: eW(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: rho_RPA(nBas,nBas,nS) double precision,intent(in) :: Om1(nVV) double precision,intent(in) :: X1(nVV,nVV) double precision,intent(in) :: Y1(nOO,nVV) double precision,intent(in) :: Om2(nOO) double precision,intent(in) :: X2(nVV,nOO) double precision,intent(in) :: Y2(nOO,nOO) double precision,intent(in) :: KB_sta(nVV,nOO) double precision,intent(in) :: KC_sta(nVV,nVV) double precision,intent(in) :: KD_sta(nOO,nOO) ! Local variables integer :: ab,ij integer :: maxOO = 10 integer :: maxVV = 10 double precision,allocatable :: Om1Dyn(:) double precision,allocatable :: Om2Dyn(:) double precision,allocatable :: Z1Dyn(:) double precision,allocatable :: Z2Dyn(:) double precision,allocatable :: KB_dyn(:,:) double precision,allocatable :: KC_dyn(:,:) double precision,allocatable :: KD_dyn(:,:) double precision,allocatable :: ZC_dyn(:,:) double precision,allocatable :: ZD_dyn(:,:) ! Memory allocation allocate(Om1Dyn(maxVV),Om2Dyn(maxOO),Z1Dyn(maxVV),Z2Dyn(maxOO), & KB_dyn(nVV,nOO),KC_dyn(nVV,nVV),KD_dyn(nOO,nOO), & ZC_dyn(nVV,nVV),ZD_dyn(nOO,nOO)) if(dTDA) then write(*,*) write(*,*) '*** dynamical TDA activated ***' write(*,*) end if write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) ' First-order dynamical correction to static ppBSE double electron attachment energies ' write(*,*) '---------------------------------------------------------------------------------------------------' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' do ab=1,min(nVV,maxVV) ! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn) call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn) Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) Z1Dyn(ab) = 1d0/(1d0 - Z1Dyn(ab)) Om1Dyn(ab) = Z1Dyn(ab)*Om1Dyn(ab) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & ab,Om1(ab)*HaToeV,(Om1(ab)+Om1Dyn(ab))*HaToeV,Om1Dyn(ab)*HaToeV,Z1Dyn(ab) end do write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) ' First-order dynamical correction to static ppBSE double electron detachment energies ' write(*,*) '---------------------------------------------------------------------------------------------------' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' do ij=1,min(nOO,maxOO) ! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn) call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn) Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) Z2Dyn(ij) = 1d0/(1d0 - Z2Dyn(ij)) Om2Dyn(ij) = Z2Dyn(ij)*Om2Dyn(ij) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & ij,Om2(ij)*HaToeV,(Om2(ij)+Om2Dyn(ij))*HaToeV,Om2Dyn(ij)*HaToeV,Z2Dyn(ij) end do write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) end subroutine