.. _module_mo_basis: .. program:: mo_basis .. default-role:: option ======== mo_basis ======== Molecular orbitals are expressed as .. math:: \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r}) where :math:`\chi_k` are *normalized* atomic basis functions. The current set of |MOs| has a label `mo_label`. When the orbitals are modified, the label should also be updated to keep everything consistent. When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database is copied in the :file:`save` directory, named by the current `mo_label`. All this is done with the script named :file:`save_current_mos.sh` in the :file:`$QP_ROOT/scripts` directory. EZFIO parameters ---------------- .. option:: mo_num Total number of |MOs| .. option:: mo_coef Coefficient of the i-th |AO| on the j-th |MO| .. option:: mo_coef_aux AUX Coefficient of the i-th |AO| on the j-th |MO| .. option:: mo_coef_imag Imaginary part of the MO coefficient of the i-th |AO| on the j-th |MO| .. option:: mo_label Label characterizing the MOS (Local, Canonical, Natural, *etc*) .. option:: mo_occ |MO| occupation numbers .. option:: mo_symmetry MOs with the same integer belong to the same irrep. .. option:: mo_class [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` .. option:: ao_md5 MD5 checksum characterizing the |AO| basis set. Providers --------- .. c:var:: mo_class File : :file:`mo_basis/mo_class.irp.f` .. code:: fortran character*(32), allocatable :: mo_class (mo_num) [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` Needs: .. hlist:: :columns: 3 * :c:data:`ezfio_filename` * :c:data:`mo_num` * :c:data:`mpi_master` Needed by: .. hlist:: :columns: 3 * :c:data:`list_act` * :c:data:`list_all_but_del_orb` * :c:data:`list_core` * :c:data:`list_del` * :c:data:`list_inact` * :c:data:`list_virt` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`n_act_orb` * :c:data:`n_all_but_del_orb` * :c:data:`n_core_orb` * :c:data:`n_del_orb` * :c:data:`n_inact_orb` * :c:data:`n_virt_orb` .. c:var:: mo_coef File : :file:`mo_basis/mos.irp.f` .. code:: fortran double precision, allocatable :: mo_coef (ao_num,mo_num) Molecular orbital coefficients on |AO| basis set mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO| mo_label : Label characterizing the |MOs| (local, canonical, natural, etc) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_ortho_canonical_coef` * :c:data:`ezfio_filename` * :c:data:`mo_num` * :c:data:`mpi_master` Needed by: .. hlist:: :columns: 3 * :c:data:`attachment_orbitals` * :c:data:`cholesky_mo_transp` * :c:data:`d0tu_alpha_ao` * :c:data:`eigenvectors_fock_matrix_mo` * :c:data:`fock_matrix_mo_alpha` * :c:data:`fock_matrix_mo_beta` * :c:data:`fps_spf_matrix_mo` * :c:data:`mcscf_fock_alpha_mo` * :c:data:`mo_coef_in_ao_ortho_basis` * :c:data:`mo_coef_transp` * :c:data:`mo_deriv_1_x` * :c:data:`mo_dipole_x` * :c:data:`mo_integrals_n_e` * :c:data:`mo_integrals_n_e_per_atom` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_overlap` * :c:data:`mo_pseudo_integrals` * :c:data:`mo_pseudo_integrals_local` * :c:data:`mo_pseudo_integrals_non_local` * :c:data:`mo_spread_x` * :c:data:`mo_two_e_int_erf_jj_from_ao` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`natorbsfci` * :c:data:`one_e_dm_alpha_ao_for_dft` * :c:data:`one_e_dm_alpha_ao_for_dft_no_core` * :c:data:`one_e_dm_ao_alpha` * :c:data:`one_e_dm_ao_alpha_nstates` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` * :c:data:`one_e_spin_density_ao` * :c:data:`psi_det` * :c:data:`s_mo_coef` * :c:data:`scf_density_matrix_ao_alpha` * :c:data:`scf_density_matrix_ao_beta` .. c:var:: mo_coef_aux File : :file:`mo_basis/mos_aux.irp.f` .. code:: fortran double precision, allocatable :: mo_coef_aux (ao_num,mo_num) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_ortho_canonical_coef` * :c:data:`ezfio_filename` * :c:data:`mo_num` * :c:data:`mpi_master` .. c:var:: mo_coef_imag File : :file:`mo_basis/mos.irp.f` .. code:: fortran double precision, allocatable :: mo_coef_imag (ao_num,mo_num) Molecular orbital coefficients on |AO| basis set mo_coef_imag(i,j) = coefficient of the i-th |AO| on the jth |MO| mo_label : Label characterizing the |MOs| (local, canonical, natural, etc) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ezfio_filename` * :c:data:`mo_num` * :c:data:`mpi_master` .. c:var:: mo_coef_in_ao_ortho_basis File : :file:`mo_basis/mos.irp.f` .. code:: fortran double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_num) |MO| coefficients in orthogonalized |AO| basis :math:`C^{-1}.C_{mo}` Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_ortho_canonical_coef_inv` * :c:data:`mo_coef` * :c:data:`mo_num` .. c:var:: mo_coef_transp File : :file:`mo_basis/mos.irp.f` .. code:: fortran double precision, allocatable :: mo_coef_transp (mo_num,ao_num) |MO| coefficients on |AO| basis set Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` Needed by: .. hlist:: :columns: 3 * :c:data:`cholesky_semi_mo_transp_simple` * :c:data:`mo_two_e_int_erf_jj_from_ao` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` .. c:var:: mo_label File : :file:`mo_basis/mos.irp.f` .. code:: fortran character*(64) :: mo_label |MO| coefficients on |AO| basis set mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO| mo_label : Label characterizing the |MOs| (local, canonical, natural, etc) Needs: .. hlist:: :columns: 3 * :c:data:`ezfio_filename` * :c:data:`mpi_master` Needed by: .. hlist:: :columns: 3 * :c:data:`n_det` * :c:data:`psi_coef` * :c:data:`psi_det` .. c:var:: mo_num File : :file:`mo_basis/mos.irp.f` .. code:: fortran integer :: mo_num Number of MOs Needs: .. hlist:: :columns: 3 * :c:data:`ao_ortho_canonical_coef` * :c:data:`ezfio_filename` * :c:data:`mpi_master` Needed by: .. hlist:: :columns: 3 * :c:data:`ao_one_e_integrals_from_mo` * :c:data:`ao_ortho_canonical_nucl_elec_integrals` * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` * :c:data:`attachment_numbers_sorted` * :c:data:`attachment_orbitals` * :c:data:`banned_excitation` * :c:data:`bielec_pqxx_array` * :c:data:`bielec_pqxx_no_array` * :c:data:`bielec_pxxq_array` * :c:data:`bielec_pxxq_no_array` * :c:data:`bielecci` * :c:data:`bielecci_no` * :c:data:`big_array_coulomb_integrals` * :c:data:`cholesky_mo` * :c:data:`cholesky_mo_transp` * :c:data:`cholesky_no_1_idx_transp` * :c:data:`cholesky_no_total_transp` * :c:data:`cholesky_semi_mo_transp_simple` * :c:data:`core_fock_operator` * :c:data:`core_fock_operator_erf` * :c:data:`d0tu_alpha_ao` * :c:data:`data_one_e_dm_alpha_mo` * :c:data:`data_one_e_dm_beta_mo` * :c:data:`difference_dm` * :c:data:`difference_dm_eigvect` * :c:data:`eigenvectors_fock_matrix_mo` * :c:data:`fapq` * :c:data:`fipq` * :c:data:`fock_matrix_ao` * :c:data:`fock_matrix_mo` * :c:data:`fock_matrix_mo_alpha` * :c:data:`fock_matrix_mo_beta` * :c:data:`fock_operator_closed_shell_ref_bitmask` * :c:data:`fock_wee_closed_shell` * :c:data:`fps_spf_matrix_mo` * :c:data:`full_ijkl_bitmask` * :c:data:`h_core_ri` * :c:data:`int_erf_3_index` * :c:data:`list_act` * :c:data:`list_all_but_del_orb` * :c:data:`list_core` * :c:data:`list_core_inact` * :c:data:`list_core_inact_act` * :c:data:`list_del` * :c:data:`list_inact` * :c:data:`list_inact_act` * :c:data:`list_virt` * :c:data:`lowest_super_ci_coef_mo` * :c:data:`mcscf_fock_alpha_mo` * :c:data:`mcscf_fock_mo` * :c:data:`mo_class` * :c:data:`mo_coef` * :c:data:`mo_coef_aux` * :c:data:`mo_coef_begin_iteration` * :c:data:`mo_coef_imag` * :c:data:`mo_coef_in_ao_ortho_basis` * :c:data:`mo_coef_transp` * :c:data:`mo_deriv_1_x` * :c:data:`mo_dipole_x` * :c:data:`mo_integrals_cache_min` * :c:data:`mo_integrals_erf_cache_min` * :c:data:`mo_integrals_erf_map` * :c:data:`mo_integrals_map` * :c:data:`mo_integrals_n_e` * :c:data:`mo_integrals_n_e_per_atom` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_occ` * :c:data:`mo_one_e_integrals` * :c:data:`mo_overlap` * :c:data:`mo_pseudo_integrals` * :c:data:`mo_pseudo_integrals_local` * :c:data:`mo_pseudo_integrals_non_local` * :c:data:`mo_spread_centered_x` * :c:data:`mo_spread_x` * :c:data:`mo_two_e_int_erf_jj` * :c:data:`mo_two_e_int_erf_jj_from_ao` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`mo_two_e_integrals_jj` * :c:data:`multi_s_deriv_1` * :c:data:`multi_s_dipole_moment` * :c:data:`n_act_orb` * :c:data:`n_all_but_del_orb` * :c:data:`n_attachment` * :c:data:`n_core_orb` * :c:data:`n_del_orb` * :c:data:`n_inact_orb` * :c:data:`n_int` * :c:data:`n_virt_orb` * :c:data:`natorbsci_mos` * :c:data:`natorbsfci` * :c:data:`neworbs` * :c:data:`occnum` * :c:data:`one_body_dm_mo_alpha_one_det` * :c:data:`one_e_dm_alpha_ao_for_dft` * :c:data:`one_e_dm_alpha_ao_for_dft_no_core` * :c:data:`one_e_dm_ao_alpha` * :c:data:`one_e_dm_ao_alpha_nstates` * :c:data:`one_e_dm_average_alpha_mo_for_dft` * :c:data:`one_e_dm_average_beta_mo_for_dft` * :c:data:`one_e_dm_average_mo_for_dft` * :c:data:`one_e_dm_dagger_mo_spin_index` * :c:data:`one_e_dm_mo` * :c:data:`one_e_dm_mo_alpha` * :c:data:`one_e_dm_mo_alpha_average` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_alpha_for_dft_no_core` * :c:data:`one_e_dm_mo_beta_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft_no_core` * :c:data:`one_e_dm_mo_diff` * :c:data:`one_e_dm_mo_for_dft` * :c:data:`one_e_dm_mo_spin_index` * :c:data:`one_e_spin_density_ao` * :c:data:`one_e_spin_density_mo` * :c:data:`one_e_tr_dm_mo` * :c:data:`one_e_tr_dm_mo_alpha` * :c:data:`one_ints_no` * :c:data:`ormas_n_orb` * :c:data:`psi_energy_h_core` * :c:data:`s_mo_coef` * :c:data:`super_ci_dm` * :c:data:`superci_natorb` * :c:data:`switch_mo_coef` * :c:data:`two_e_dm_mo` * :c:data:`umat` * :c:data:`v_ne_psi_energy` * :c:data:`z_dipole_moment` .. c:var:: mo_occ File : :file:`mo_basis/mos.irp.f` .. code:: fortran double precision, allocatable :: mo_occ (mo_num) |MO| occupation numbers Needs: .. hlist:: :columns: 3 * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`ezfio_filename` * :c:data:`mo_num` * :c:data:`mpi_master` Subroutines / functions ----------------------- .. c:function:: ao_ortho_cano_to_ao: File : :file:`mo_basis/mos.irp.f` .. code:: fortran subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA) Transform A from the |AO| basis to the orthogonal |AO| basis $C^{-1}.A_{ao}.C^{\dagger-1}$ Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`ao_ortho_canonical_coef_inv` Calls: .. hlist:: :columns: 3 * :c:func:`dgemm` .. c:function:: ao_to_mo: File : :file:`mo_basis/mos.irp.f` .. code:: fortran subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo) Transform A from the |AO| basis to the |MO| basis $C^\dagger.A_{ao}.C$ Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` Called by: .. hlist:: :columns: 3 * :c:data:`fock_matrix_mo_alpha` * :c:data:`fock_matrix_mo_beta` * :c:data:`fps_spf_matrix_mo` * :c:data:`mcscf_fock_alpha_mo` * :c:data:`mo_deriv_1_x` * :c:data:`mo_dipole_x` * :c:data:`mo_integrals_n_e` * :c:data:`mo_integrals_n_e_per_atom` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_pseudo_integrals` * :c:data:`mo_pseudo_integrals_local` * :c:data:`mo_pseudo_integrals_non_local` * :c:data:`mo_spread_x` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta_for_dft` Calls: .. hlist:: :columns: 3 * :c:func:`dgemm` * :c:func:`restore_symmetry` .. c:function:: give_all_mos_and_grad_and_lapl_at_r: File : :file:`mo_basis/mos_in_r.irp.f` .. code:: fortran subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` Calls: .. hlist:: :columns: 3 * :c:func:`give_all_aos_and_grad_and_lapl_at_r` .. c:function:: give_all_mos_and_grad_at_r: File : :file:`mo_basis/mos_in_r.irp.f` .. code:: fortran subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` Calls: .. hlist:: :columns: 3 * :c:func:`give_all_aos_and_grad_at_r` .. c:function:: give_all_mos_at_r: File : :file:`mo_basis/mos_in_r.irp.f` .. code:: fortran subroutine give_all_mos_at_r(r,mos_array) mos_array(i) = ith MO function evaluated at "r" Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef_transp` * :c:data:`mo_num` Calls: .. hlist:: :columns: 3 * :c:func:`dgemv` * :c:func:`give_all_aos_at_r` .. c:function:: mix_mo_jk: File : :file:`mo_basis/mos.irp.f` .. code:: fortran subroutine mix_mo_jk(j,k) Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are * $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$ * $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$ by convention, the '+' |MO| is in the lowest index (min(j,k)) by convention, the '-' |MO| is in the highest index (max(j,k)) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` .. c:function:: mo_as_eigvectors_of_mo_matrix: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_label` * :c:data:`mo_num` Called by: .. hlist:: :columns: 3 * :c:func:`create_guess` * :c:func:`damping_scf` * :c:func:`hcore_guess` * :c:func:`roothaan_hall_scf` Calls: .. hlist:: :columns: 3 * :c:func:`dgemm` * :c:func:`lapack_diag` * :c:func:`write_time` .. c:function:: mo_as_svd_vectors_of_mo_matrix: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_label` * :c:data:`mo_num` Calls: .. hlist:: :columns: 3 * :c:func:`dgemm` * :c:func:`svd` * :c:func:`write_time` .. c:function:: mo_as_svd_vectors_of_mo_matrix_eig: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label) Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_label` * :c:data:`mo_num` Called by: .. hlist:: :columns: 3 * :c:func:`set_natorb_no_ov_rot` * :c:func:`set_natural_mos` * :c:func:`set_natural_mos_canon_label` Calls: .. hlist:: :columns: 3 * :c:func:`dgemm` * :c:func:`svd` * :c:func:`write_time` .. c:function:: mo_coef_new_as_svd_vectors_of_mo_matrix_eig: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new) You enter with matrix in the MO basis defined with the mo_coef_before. You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_num` Calls: .. hlist:: :columns: 3 * :c:func:`dgemm` * :c:func:`svd` * :c:func:`write_time` .. c:function:: save_mos: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine save_mos Needs: .. hlist:: :columns: 3 * :c:data:`ao_md5` * :c:data:`ao_num` * :c:data:`mo_class` * :c:data:`mo_coef` * :c:data:`mo_label` * :c:data:`mo_num` * :c:data:`mo_occ` Called by: .. hlist:: :columns: 3 * :c:func:`damping_scf` * :c:func:`hcore_guess` * :c:func:`huckel_guess` * :c:func:`roothaan_hall_scf` * :c:func:`run_orb_opt_trust_v2` * :c:func:`save_natural_mos` * :c:func:`save_natural_mos_canon_label` * :c:func:`save_natural_mos_no_ov_rot` Calls: .. hlist:: :columns: 3 * :c:func:`ezfio_set_mo_basis_ao_md5` * :c:func:`ezfio_set_mo_basis_mo_class` * :c:func:`ezfio_set_mo_basis_mo_coef` * :c:func:`ezfio_set_mo_basis_mo_label` * :c:func:`ezfio_set_mo_basis_mo_num` * :c:func:`ezfio_set_mo_basis_mo_occ` .. c:function:: save_mos_no_occ: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine save_mos_no_occ Needs: .. hlist:: :columns: 3 * :c:data:`ao_num` * :c:data:`mo_coef` * :c:data:`mo_num` Calls: .. hlist:: :columns: 3 * :c:func:`ezfio_set_mo_basis_mo_coef` .. c:function:: save_mos_truncated: File : :file:`mo_basis/utils.irp.f` .. code:: fortran subroutine save_mos_truncated(n) Needs: .. hlist:: :columns: 3 * :c:data:`ao_md5` * :c:data:`ao_num` * :c:data:`mo_class` * :c:data:`mo_coef` * :c:data:`mo_label` * :c:data:`mo_occ` Calls: .. hlist:: :columns: 3 * :c:func:`ezfio_set_mo_basis_ao_md5` * :c:func:`ezfio_set_mo_basis_mo_class` * :c:func:`ezfio_set_mo_basis_mo_coef` * :c:func:`ezfio_set_mo_basis_mo_label` * :c:func:`ezfio_set_mo_basis_mo_num` * :c:func:`ezfio_set_mo_basis_mo_occ`