subroutine print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,dipole_int_aa,dipole_int_bb, & c,S,Omega,XpY,XmY) ! Print transition vectors for linear response calculation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin 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 double precision :: dipole_int_aa(nBas,nBas,ncart) double precision :: dipole_int_bb(nBas,nBas,ncart) double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: Omega(nSt) double precision,intent(in) :: XpY(nSt,nSt) double precision,intent(in) :: XmY(nSt,nSt) ! Local variables integer :: ia,jb,j,b integer :: maxS = 20 double precision,parameter :: thres_vec = 0.1d0 double precision,allocatable :: X(:) double precision,allocatable :: Y(:) double precision,allocatable :: os(:) double precision,allocatable :: S2(:) ! Memory allocation maxS = min(nSt,maxS) allocate(X(nSt),Y(nSt),os(maxS),S2(maxS)) ! Compute oscillator strengths os(:) = 0d0 if(ispin == 1) call unrestricted_oscillator_strength(nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS, & dipole_int_aa,dipole_int_bb,Omega,XpY,XmY,os) ! Compute call unrestricted_S2_expval(ispin,nBas,nC,nO,nV,nR,nS,nSa,nSb,nSt,maxS,c,S,Omega,XpY,XmY,S2) ! Print details about spin-conserved excitations if(ispin == 1) then do ia=1,maxS X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) print*,'-------------------------------------------------------------' write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') & ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' = ',S2(ia) print*,'-------------------------------------------------------------' ! Spin-up transitions jb = 0 do j=nC(1)+1,nO(1) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'A = ',X(jb) end do end do jb = 0 do j=nC(1)+1,nO(1) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'A = ',Y(jb) end do end do ! Spin-down transitions jb = 0 do j=nC(2)+1,nO(2) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 if(abs(X(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'B -> ',b,'B = ',X(nSa+jb) end do end do jb = 0 do j=nC(2)+1,nO(2) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 if(abs(Y(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'B <- ',b,'B = ',Y(nSa+jb) end do end do write(*,*) end do end if ! Print details about spin-flip excitations if(ispin == 2) then do ia=1,maxS X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) print*,'-------------------------------------------------------------' write(*,'(A15,I3,A2,F10.6,A3,A6,F6.4,A11,F6.4)') & ' Excitation n. ',ia,': ',Omega(ia)*HaToeV,' eV',' f = ',os(ia),' = ',S2(ia) print*,'-------------------------------------------------------------' ! Spin-up transitions jb = 0 do j=nC(1)+1,nO(1) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 if(abs(X(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'B = ',X(jb) end do end do jb = 0 do j=nC(1)+1,nO(1) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 if(abs(Y(jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'B = ',Y(jb) end do end do ! Spin-down transitions jb = 0 do j=nC(2)+1,nO(2) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 if(abs(X(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A -> ',b,'B = ',X(nSa+jb) end do end do jb = 0 do j=nC(2)+1,nO(2) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 if(abs(Y(nSa+jb)) > thres_vec) write(*,'(I3,A5,I3,A4,F10.6)') j,'A <- ',b,'B = ',Y(nSa+jb) end do end do write(*,*) end do end if ! Thomas-Reiche-Kuhn sum rule write(*,'(A30,F10.6)') 'Thomas-Reiche-Kuhn sum rule = ',sum(os(:)) write(*,*) end subroutine print_unrestricted_transition_vectors