subroutine print_GHF_spin(nBas,nBas2,nO,C,S) implicit none integer,intent(in) :: nBas integer,intent(in) :: nBas2 integer,intent(in) :: nO double precision, intent(in) :: C(nBas2,nBas2) double precision, intent(in) :: S(nBas,nBas) integer :: i, j double precision :: Na, Nb double precision :: nonco_z, contam_ghf double precision :: S2, Sz, Sz2 complex*16 :: Sc_x, Sc_y, Sc_z complex*16 :: Sc_xx, Sc_xy, Sc_xz complex*16 :: Sc_yx, Sc_yy, Sc_yz complex*16 :: Sc_zx, Sc_zy, Sc_zz double precision, allocatable :: Ca(:,:), Cb(:,:) double precision, allocatable :: Paa(:,:), Pab(:,:), Pba(:,:), Pbb(:,:) double precision, allocatable :: Mc(:,:), Eigc(:) write(*,*) write(*,*) '****************************************' write(*,*) '* Spin properties of GHF wave function *' write(*,*) '****************************************' write(*,*) allocate(Ca(nBas,nO), Cb(nBas,nO)) do i = 1, nO do j = 1, nBas Ca(j,i) = C( j,i) Cb(j,i) = C(nBas+j,i) end do end do ! TODO DGEMM allocate(Paa(nO,nO), Pab(nO,nO), Pba(nO,nO), Pbb(nO,nO)) Paa = matmul(transpose(Ca), matmul(S, Ca)) Pab = matmul(transpose(Ca), matmul(S, Cb)) Pba = matmul(transpose(Cb), matmul(S, Ca)) Pbb = matmul(transpose(Cb), matmul(S, Cb)) deallocate(Ca, Cb) Na = 0.d0 Nb = 0.d0 do i = 1, nO Na = Na + Paa(i,i) Nb = Nb + Pbb(i,i) end do nonco_z = dble(nO) do j = 1, nO do i = 1, nO nonco_z = nonco_z - (Paa(i,j) - Pbb(i,j))**2 end do end do nonco_z = 0.25d0 * nonco_z contam_ghf = 0.d0 do j = 1, nO do i = 1, nO contam_ghf = contam_ghf + (Pab(i,i)*Pba(j,j) - Pab(i,j)*Pba(j,i)) end do end do Sz = 0.5d0 * (Na - Nb) Sz2 = Sz*Sz + nonco_z S2 = Sz2 + 0.5d0 * (Na + Nb) + contam_ghf write(*,'(A15,2F10.6)') ' < Sz > = ', Sz write(*,'(A15,2F10.6)') ' < Sz^2 > = ', Sz2 write(*,'(A15,2F10.6)') ' < S^2 > = ', S2 write(*,*) ! --- --- --- --- --- --- --- --- --- ! Compute & for all i, j ! --- --- --- --- --- --- --- --- --- Sc_x = (0.d0,0.d0) Sc_y = (0.d0,0.d0) Sc_z = (0.d0,0.d0) do i = 1, nO Sc_x = Sc_x + (+0.5d0,0.d0) * (Pab(i,i) + Pba(i,i)) Sc_y = Sc_y + (0.d0,-0.5d0) * (Pab(i,i) - Pba(i,i)) Sc_z = Sc_z + (+0.5d0,0.d0) * (Paa(i,i) - Pbb(i,i)) end do write(*,'(A15,2F10.6)') ' < Sx > = ',Sc_x write(*,'(A15,2F10.6)') ' < Sy > = ',Sc_y write(*,'(A15,2F10.6)') ' < Sz > = ',Sc_z write(*,*) Sc_xx = Sc_x * Sc_x + 0.25d0*dble(nO)*(1.d0,0.d0) Sc_yy = Sc_y * Sc_y + 0.25d0*dble(nO)*(1.d0,0.d0) Sc_zz = Sc_z * Sc_z + 0.25d0*dble(nO)*(1.d0,0.d0) do i = 1, nO do j = 1, nO Sc_xx = Sc_xx - zabs((+0.5d0,0.d0) * (Pab(i,j) + Pba(i,j)))**2 Sc_yy = Sc_yy - zabs((0.d0,-0.5d0) * (Pab(i,j) - Pba(i,j)))**2 Sc_zz = Sc_zz - zabs((+0.5d0,0.d0) * (Paa(i,j) - Pbb(i,j)))**2 end do end do write(*,'(A15,2F10.6)') ' < Sx^2 > = ',Sc_xx write(*,'(A15,2F10.6)') ' < Sy^2 > = ',Sc_yy write(*,'(A15,2F10.6)') ' < Sz^2 > = ',Sc_zz write(*,*) Sc_xy = Sc_x * Sc_y Sc_yx = Sc_x * Sc_y do i = 1, nO Sc_xy = Sc_xy + (0.d0,0.5d0) * (+0.5d0,0.0d0) * (Paa(i,i) - Pbb(i,i)) Sc_yx = Sc_yx - (0.d0,0.5d0) * (+0.5d0,0.0d0) * (Paa(i,i) - Pbb(i,i)) do j = 1, nO Sc_xy = Sc_xy - (+0.5d0,0.d0) * (Pab(i,j) + Pba(i,j)) * (0.d0,-0.5d0) * (Pab(j,i) - Pba(j,i)) Sc_yx = Sc_yx - (+0.5d0,0.d0) * (Pab(j,i) + Pba(j,i)) * (0.d0,-0.5d0) * (Pab(i,j) - Pba(i,j)) end do end do write(*,'(A15,2F10.6)') ' < Sx.Sy > = ',Sc_xy write(*,'(A15,2F10.6)') ' < Sy.Sx > = ',Sc_yx Sc_xz = Sc_x * Sc_z Sc_zx = Sc_x * Sc_z do i = 1, nO Sc_xz = Sc_xz - (0.d0,0.5d0) * (0.d0,-0.5d0) * (Pab(i,i) - Pba(i,i)) Sc_zx = Sc_zx + (0.d0,0.5d0) * (0.d0,-0.5d0) * (Pab(i,i) - Pba(i,i)) do j = 1, nO Sc_xz = Sc_xz - (+0.5d0,0.d0) * (Pab(i,j) + Pba(i,j)) * (+0.5d0,0.d0) * (Paa(j,i) - Pbb(j,i)) Sc_zx = Sc_zx - (+0.5d0,0.d0) * (Pab(j,i) + Pba(j,i)) * (+0.5d0,0.d0) * (Paa(i,j) - Pbb(i,j)) end do end do write(*,'(A15,2F10.6)') ' < Sx.Sz > = ',Sc_xz write(*,'(A15,2F10.6)') ' < Sz.Sx > = ',Sc_zx Sc_yz = Sc_y * Sc_z Sc_zy = Sc_y * Sc_z do i = 1, nO Sc_yz = Sc_yz + (0.d0,0.5d0) * (+0.5d0,0.d0) * (Pab(i,i) + Pba(i,i)) Sc_zy = Sc_zy - (0.d0,0.5d0) * (+0.5d0,0.d0) * (Pab(i,i) + Pba(i,i)) do j = 1, nO Sc_yz = Sc_yz - (0.d0,-0.5d0) * (Pab(i,j) - Pba(i,j)) * (+0.5d0,0.d0) * (Paa(j,i) - Pbb(j,i)) Sc_zy = Sc_zy - (0.d0,-0.5d0) * (Pab(j,i) - Pba(j,i)) * (+0.5d0,0.d0) * (Paa(i,j) - Pbb(i,j)) end do end do write(*,'(A15,2F10.6)') ' < Sy.Sz > = ',Sc_yz write(*,'(A15,2F10.6)') ' < Sz.Sy > = ', Sc_zy write(*,*) ! --- --- --- --- --- ! ! Collinearity Test ! ! --- --- --- --- --- ! allocate(Mc(3,3), Eigc(3)) Mc(:,:) = 0.d0 Mc(1,1) = 0.25d0 * dble(nO) Mc(2,2) = 0.25d0 * dble(nO) Mc(3,3) = 0.25d0 * dble(nO) do j = 1, nO do i = 1, nO Mc(1,1) = Mc(1,1) - 0.25d0 * (Pba(i,j) + Pab(i,j))**2 Mc(2,2) = Mc(2,2) - 0.25d0 * (Pba(i,j) - Pab(i,j))**2 Mc(3,3) = Mc(3,3) - 0.25d0 * (Paa(i,j) - Pbb(i,j))**2 Mc(1,3) = Mc(1,3) - 0.25d0 * (Pab(i,j) + Pba(i,j))*(Paa(j,i) - Pbb(j,i)) end do end do Mc(3,1) = Mc(1,3) write(*,*) 'The collinearity matrix is' call matout(3,3,Mc) call diagonalize_matrix(3,Mc,Eigc) write(*,*) write(*,'(A40,3F10.6)') 'Eigenvalues of collinearity matrix:', Eigc write(*,'(A40,1F10.6)') 'Smallest eigenvalue:',Eigc(1) write(*,'(A40)') '(0 iff wave function collinear)' deallocate(Mc,Eigc) ! --- --- --- --- --- --- --- --- --- ! --- --- --- --- --- --- --- --- --- deallocate(Paa, Pab, Pba, Pbb) end