subroutine ppLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) ! Print transition vectors for p-p linear response calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: spin_allowed integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nOO integer,intent(in) :: nVV double precision,intent(in) :: dipole_int(nBas,nBas,ncart) 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) ! Local variables integer :: a,b,c,d,ab,cd integer :: i,j,k,l,ij,kl integer :: maxOO = 10 integer :: maxVV = 10 double precision :: S2 double precision,parameter :: thres_vec = 0.1d0 double precision,allocatable :: os1(:) double precision,allocatable :: os2(:) ! Memory allocation maxOO = min(nOO,maxOO) maxVV = min(nVV,maxVV) allocate(os1(nVV),os2(nOO)) ! Compute oscillator strengths os1(:) = 0d0 os2(:) = 0d0 if(spin_allowed) & call ppLR_oscillator_strength(nBas,nC,nO,nV,nR,nOO,nVV,maxOO,maxVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2,os1,os2) !-----------------------------------------------! ! Print details about excitations for pp sector ! !-----------------------------------------------! write(*,*) '*****************************' write(*,*) '*** (N+2)-electron states ***' write(*,*) '*****************************' write(*,*) do ab=1,maxVV ! values if(spin_allowed) then S2 = 0d0 else S2 = 2d0 end if print*,'-------------------------------------------------------------' write(*,'(A20,I3,A2,F12.6,A3,A6,F6.4,A11,F6.4)') & ' p-p excitation n. ',ab,': ',Om1(ab)*HaToeV,' eV',' f = ',os1(ab),' = ',S2 print*,'-------------------------------------------------------------' if(spin_allowed) then cd = 0 do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 if(abs(X1(cd,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X1(cd,ab)/sqrt(2d0) end do end do kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 if(abs(Y1(kl,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y1(kl,ab)/sqrt(2d0) end do end do else cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 if(abs(X1(cd,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X1(cd,ab)/sqrt(2d0) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 if(abs(Y1(kl,ab)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y1(kl,ab)/sqrt(2d0) end do end do end if write(*,*) end do ! Thomas-Reiche-Kuhn sum rule ! if(nVV > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(os1(:)) ! write(*,*) !-----------------------------------------------! ! Print details about excitations for hh sector ! !-----------------------------------------------! write(*,*) '*****************************' write(*,*) '*** (N-2)-electron states ***' write(*,*) '*****************************' write(*,*) do ij=nOO,nOO-maxOO+1,-1 ! values if(spin_allowed) then S2 = 0d0 else S2 = 2d0 end if print*,'-------------------------------------------------------------' write(*,'(A20,I3,A2,F12.6,A3,A6,F6.4,A11,F6.4)') & ' h-h excitation n. ',ij,': ',Om2(ij)*HaToeV,' eV',' f = ',os2(ij),' = ',S2 print*,'-------------------------------------------------------------' if(spin_allowed) then cd = 0 do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 if(abs(X2(cd,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X2(cd,ij)/sqrt(2d0) end do end do kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 if(abs(Y2(kl,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y2(kl,ij)/sqrt(2d0) end do end do else cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 if(abs(X2(cd,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') c,' -- ',d,' = ',X2(cd,ij)/sqrt(2d0) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 if(abs(Y2(kl,ij)) > thres_vec) write(*,'(I3,A4,I3,A3,F10.6)') k,' -- ',l,' = ',Y2(kl,ij)/sqrt(2d0) end do end do end if write(*,*) end do ! Thomas-Reiche-Kuhn sum rule ! if(nOO > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(os2(:)) ! write(*,*) end subroutine