diff --git a/docs/source/modules/.gitignore b/docs/source/modules/.gitignore index e69de29b..a84e433c 100644 --- a/docs/source/modules/.gitignore +++ b/docs/source/modules/.gitignore @@ -0,0 +1,2 @@ +*.rst + diff --git a/docs/source/programs/.gitignore b/docs/source/programs/.gitignore index e69de29b..a84e433c 100644 --- a/docs/source/programs/.gitignore +++ b/docs/source/programs/.gitignore @@ -0,0 +1,2 @@ +*.rst + diff --git a/docs/source/programs/cis.rst b/docs/source/programs/cis.rst deleted file mode 100644 index 4f496254..00000000 --- a/docs/source/programs/cis.rst +++ /dev/null @@ -1,83 +0,0 @@ -.. _cis: - -.. program:: cis - -=== -cis -=== - - - - - - Configuration Interaction with Single excitations. - - This program takes a reference Slater determinant of ROHF-like - occupancy, and performs all single excitations on top of it. - Disregarding spatial symmetry, it computes the `n_states` lowest - eigenstates of that CI matrix. (see :option:`determinants n_states`) - - This program can be useful in many cases: - - - 1. Ground state calculation - - To be sure to have the lowest |SCF| solution, perform an :ref:`scf` - (see the :ref:`module_hartree_fock` module), then a :ref:`cis`, save the - natural orbitals (see :ref:`save_natorb`) and re-run an :ref:`scf` - optimization from this |MO| guess. - - - 2. Excited states calculations - - The lowest excited states are much likely to be dominated by - single-excitations. Therefore, running a :ref:`cis` will save the - `n_states` lowest states within the |CIS| space in the |EZFIO| - directory, which can afterwards be used as guess wave functions for - a further multi-state |FCI| calculation if :option:`determinants - read_wf` is set to |true| before running the :ref:`fci` executable. - - - If :option:`determinants s2_eig` is set to |true|, the |CIS| - will only retain states having the expected |S^2| value (see - :option:`determinants expected_s2`). Otherwise, the |CIS| will take - the lowest :option:`determinants n_states`, whatever multiplicity - they are. - - .. note:: - - To discard some orbitals, use the :ref:`qp_set_mo_class` - command to specify: - - * *core* orbitals which will be always doubly occupied - - * *act* orbitals where an electron can be either excited from or to - - * *del* orbitals which will be never occupied - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`run` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`mo_coef` - * :c:data:`level_shift` - * :c:data:`mo_coef` - * :c:data:`read_wf` diff --git a/docs/source/programs/cisd.rst b/docs/source/programs/cisd.rst deleted file mode 100644 index 8d3f5ab4..00000000 --- a/docs/source/programs/cisd.rst +++ /dev/null @@ -1,79 +0,0 @@ -.. _cisd: - -.. program:: cisd - -==== -cisd -==== - - - - - Configuration Interaction with Single and Double excitations. - - This program takes a reference Slater determinant of ROHF-like occupancy, - - and performs all single and double excitations on top of it, disregarding - spatial symmetry and compute the "n_states" lowest eigenstates of that CI - matrix (see :option:`determinants n_states`). - - This program can be useful in many cases: - - * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural - orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf - solution, - do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural - orbitals as a guess for the :c:func:`scf`. - - - - * **Excited states calculations**: the lowest excited states are much likely to - be dominanted by single- or double-excitations. - Therefore, running a :c:func:`cisd` will save the "n_states" lowest states within - the CISD space - in the |EZFIO| directory, which can afterward be used as guess wave functions - for a further multi-state fci calculation if you specify "read_wf" = True - before running the fci executable (see :option:`determinants read_wf`). - Also, if you specify "s2_eig" = True, the cisd will only retain states - having the good value :math:`S^2` value - (see :option:`determinants expected_s2` and :option:`determinants s2_eig`). - If "s2_eig" = False, it will take the lowest n_states, whatever - multiplicity they are. - - - - Note: if you would like to discard some orbitals, use - :ref:`qp_set_mo_class` to specify: - - * "core" orbitals which will be always doubly occupied - - * "act" orbitals where an electron can be either excited from or to - - * "del" orbitals which will be never occupied - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`run` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`mo_coef` - * :c:data:`level_shift` - * :c:data:`mo_coef` - * :c:data:`read_wf` diff --git a/docs/source/programs/diagonalize_h.rst b/docs/source/programs/diagonalize_h.rst deleted file mode 100644 index cd1f9e7b..00000000 --- a/docs/source/programs/diagonalize_h.rst +++ /dev/null @@ -1,40 +0,0 @@ -.. _diagonalize_h: - -.. program:: diagonalize_h - -============= -diagonalize_h -============= - - - - - Program that extracts the :option:`determinants n_states` lowest - states of the Hamiltonian within the set of Slater determinants stored - in the |EZFIO| directory. - - If :option:`determinants s2_eig` = |true|, it will retain only states - which correspond to the desired value of - :option:`determinants expected_s2`. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`routine` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` diff --git a/docs/source/programs/fci.rst b/docs/source/programs/fci.rst deleted file mode 100644 index c5717b1a..00000000 --- a/docs/source/programs/fci.rst +++ /dev/null @@ -1,88 +0,0 @@ -.. _fci: - -.. program:: fci - -=== -fci -=== - - - - - Selected Full Configuration Interaction with stochastic selection - and PT2. - - This program performs a |CIPSI|-like selected |CI| using a - stochastic scheme for both the selection of the important Slater - determinants and the computation of the |PT2| correction. This - |CIPSI|-like algorithm will be performed for the lowest states of - the variational space (see :option:`determinants n_states`). The - |FCI| program will stop when reaching at least one the two following - conditions: - - * number of Slater determinants > :option:`determinants n_det_max` - * abs(|PT2|) less than :option:`perturbation pt2_max` - - The following other options can be of interest: - - :option:`determinants read_wf` - When set to |false|, the program starts with a ROHF-like Slater - determinant as a guess wave function. When set to |true|, the - program starts with the wave function(s) stored in the |EZFIO| - directory as guess wave function(s). - - :option:`determinants s2_eig` - When set to |true|, the selection will systematically add all the - necessary Slater determinants in order to have a pure spin wave - function with an |S^2| value corresponding to - :option:`determinants expected_s2`. - - For excited states calculations, it is recommended to start with - :ref:`cis` or :ref:`cisd` guess wave functions, eventually in - a restricted set of |MOs|, and to set :option:`determinants s2_eig` - to |true|. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`is_zmq_slave` - * :c:data:`do_pt2` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`psi_det` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`run_cipsi` - * :c:func:`run_stochastic_cipsi` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:data:`ci_electronic_energy` - * :c:data:`ci_energy` - * :c:data:`ci_electronic_energy` - * :c:data:`n_det` - * :c:data:`n_iter` - * :c:data:`psi_occ_pattern` - * :c:data:`c0_weight` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_energy` - * :c:data:`psi_occ_pattern` - * :c:data:`psi_energy` - * :c:data:`pt2_stoch_istate` - * :c:data:`state_average_weight` - * :c:data:`threshold_generators` diff --git a/docs/source/programs/fcidump.rst b/docs/source/programs/fcidump.rst deleted file mode 100644 index 4e58a1ff..00000000 --- a/docs/source/programs/fcidump.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. _fcidump: - -.. program:: fcidump - -======= -fcidump -======= - - - - - Produce a regular `FCIDUMP` file from the |MOs| stored in the |EZFIO| - directory. - - To specify an active space, the class of the |MOs| have to set in the - |EZFIO| directory (see :ref:`qp_set_mo_class`). - - The :ref:`fcidump` program supports 3 types of |MO| classes : - - * the *core* orbitals which are always doubly occupied in the - calculation - - * the *deleted* orbitals that are never occupied in the calculation - - * the *active* orbitals that are occupied with a varying number of - electrons - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_beta_num` - * :c:data:`ezfio_filename` - * :c:data:`core_fock_operator` - * :c:data:`elec_num` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`elec_alpha_num` - * :c:data:`mo_one_e_integrals` - * :c:data:`n_core_orb` - * :c:data:`mo_integrals_threshold` - * :c:data:`list_inact` - * :c:data:`mo_integrals_map` - * :c:data:`core_energy` diff --git a/docs/source/programs/four_idx_transform.rst b/docs/source/programs/four_idx_transform.rst deleted file mode 100644 index 220433e1..00000000 --- a/docs/source/programs/four_idx_transform.rst +++ /dev/null @@ -1,35 +0,0 @@ -.. _four_idx_transform: - -.. program:: four_idx_transform - -================== -four_idx_transform -================== - - - - - 4-index transformation of two-electron integrals from |AO| to |MO| - integrals. - - This program will compute the two-electron integrals on the |MO| basis - and store it into the |EZFIO| directory. - - This program can be useful if the AO --> MO transformation is an - expensive step by itself. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`io_mo_two_e_integrals` - * :c:data:`mo_two_e_integrals_in_map` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`io_mo_two_e_integrals` diff --git a/docs/source/programs/ks_scf.rst b/docs/source/programs/ks_scf.rst deleted file mode 100644 index bb1e9204..00000000 --- a/docs/source/programs/ks_scf.rst +++ /dev/null @@ -1,52 +0,0 @@ -.. _ks_scf: - -.. program:: ks_scf - -====== -ks_scf -====== - - - - - Produce `Kohn_Sham` MO orbital - output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ - output: kohn_sham.energy - optional: mo_basis.mo_coef - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`io_mo_one_e_integrals` - * :c:data:`mu_erf_dft` - * :c:data:`density_for_dft` - * :c:data:`io_ao_one_e_integrals` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_coherence_functional` - * :c:func:`create_guess` - * :c:func:`orthonormalize_mos` - * :c:func:`run` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`mo_coef` - * :c:data:`density_for_dft` - * :c:data:`io_ao_one_e_integrals` - * :c:data:`io_mo_one_e_integrals` - * :c:data:`level_shift` - * :c:data:`mo_coef` - * :c:data:`mo_label` diff --git a/docs/source/programs/molden.rst b/docs/source/programs/molden.rst deleted file mode 100644 index 9c1f9249..00000000 --- a/docs/source/programs/molden.rst +++ /dev/null @@ -1,41 +0,0 @@ -.. _molden: - -.. program:: molden - -====== -molden -====== - - - - - Produces a Molden file - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_list_shell_aos` - * :c:data:`mo_occ` - * :c:data:`ezfio_filename` - * :c:data:`mo_coef` - * :c:data:`ao_coef` - * :c:data:`ao_power` - * :c:data:`fock_matrix_mo` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`mo_num` - * :c:data:`nucl_coord` - * :c:data:`ao_l` - * :c:data:`nucl_charge` - * :c:data:`ao_expo` - * :c:data:`element_name` - * :c:data:`nucl_num` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`isort` diff --git a/docs/source/programs/print_e_conv.rst b/docs/source/programs/print_e_conv.rst deleted file mode 100644 index 19212630..00000000 --- a/docs/source/programs/print_e_conv.rst +++ /dev/null @@ -1,32 +0,0 @@ -.. _print_e_conv: - -.. program:: print_e_conv - -============ -print_e_conv -============ - - - - - program that prints in a human readable format the convergence of the CIPSI algorithm. - - for all istate, this program produces - - * a file "EZFIO.istate.conv" containing the variational and var+PT2 energies as a function of N_det - - * for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`routine_e_conv` diff --git a/docs/source/programs/print_wf.rst b/docs/source/programs/print_wf.rst deleted file mode 100644 index a141be09..00000000 --- a/docs/source/programs/print_wf.rst +++ /dev/null @@ -1,41 +0,0 @@ -.. _print_wf: - -.. program:: print_wf - -======== -print_wf -======== - - - - - Print the ground state wave function stored in the |EZFIO| directory - in the intermediate normalization. - - It also prints a lot of information regarding the excitation - operators from the reference determinant ! and a first-order - perturbative analysis of the wave function. - - If the wave function strongly deviates from the first-order analysis, - something funny is going on :) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`routine` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` diff --git a/docs/source/programs/pt2.rst b/docs/source/programs/pt2.rst deleted file mode 100644 index 45726526..00000000 --- a/docs/source/programs/pt2.rst +++ /dev/null @@ -1,59 +0,0 @@ -.. _pt2: - -.. program:: pt2 - -=== -pt2 -=== - - - - - Second order perturbative correction to the wave function contained - in the |EZFIO| directory. - - This programs runs the stochastic |PT2| correction on all - :option:`determinants n_states` wave functions stored in the |EZFIO| - directory. - - The main option for the |PT2| correction is the - :option:`perturbation pt2_relative_error` which is the relative - stochastic error on the |PT2| to reach before stopping the - sampling. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`is_zmq_slave` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`psi_energy` - * :c:data:`threshold_generators` - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`run` - * :c:func:`run_slave_cipsi` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`mo_coef` - * :c:data:`distributed_davidson` - * :c:data:`level_shift` - * :c:data:`mo_coef` - * :c:data:`pt2_e0_denominator` - * :c:data:`pt2_stoch_istate` - * :c:data:`read_wf` - * :c:data:`state_average_weight` - * :c:data:`threshold_generators` diff --git a/docs/source/programs/rs_ks_scf.rst b/docs/source/programs/rs_ks_scf.rst deleted file mode 100644 index bdf8969d..00000000 --- a/docs/source/programs/rs_ks_scf.rst +++ /dev/null @@ -1,53 +0,0 @@ -.. _rs_ks_scf: - -.. program:: rs_ks_scf - -========= -rs_ks_scf -========= - - - - - Produce `Range_separated_Kohn_Sham` MO orbital - output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ - output: kohn_sham.energy - optional: mo_basis.mo_coef - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`io_mo_one_e_integrals` - * :c:data:`mu_erf_dft` - * :c:data:`density_for_dft` - * :c:data:`io_ao_one_e_integrals` - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_coherence_functional` - * :c:func:`create_guess` - * :c:func:`orthonormalize_mos` - * :c:func:`run` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`mo_coef` - * :c:data:`density_for_dft` - * :c:data:`io_ao_one_e_integrals` - * :c:data:`io_mo_one_e_integrals` - * :c:data:`level_shift` - * :c:data:`mo_coef` - * :c:data:`mo_label` diff --git a/docs/source/programs/save_natorb.rst b/docs/source/programs/save_natorb.rst deleted file mode 100644 index 852b1583..00000000 --- a/docs/source/programs/save_natorb.rst +++ /dev/null @@ -1,49 +0,0 @@ -.. _save_natorb: - -.. program:: save_natorb - -=========== -save_natorb -=========== - - - - - Save natural |MOs| into the |EZFIO|. - - This program reads the wave function stored in the |EZFIO| directory, - extracts the corresponding natural orbitals and setd them as the new - |MOs|. - - If this is a multi-state calculation, the density matrix that produces - the natural orbitals is obtained from an average of the density - matrices of each state with the corresponding - :option:`determinants state_average_weight` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_e_n` - * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic` - * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo` - * :c:func:`ezfio_set_mo_one_e_ints_io_mo_one_e_integrals` - * :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals` - * :c:func:`save_natural_mos` - * :c:func:`save_ref_determinant` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_occ` - * :c:data:`read_wf` diff --git a/docs/source/programs/save_one_e_dm.rst b/docs/source/programs/save_one_e_dm.rst deleted file mode 100644 index 5758aad6..00000000 --- a/docs/source/programs/save_one_e_dm.rst +++ /dev/null @@ -1,42 +0,0 @@ -.. _save_one_e_dm: - -.. program:: save_one_e_dm - -============= -save_one_e_dm -============= - - - - - Program that computes the one body density on the |MO| basis - for $\alpha$ and $\beta$ electrons from the wave function - stored in the |EZFIO| directory, and then saves it into the - :ref:`module_aux_quantities`. - - Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo` - and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically - read this density in the next calculation. This can be used to perform - damping on the density in |RSDFT| calculations (see - :ref:`module_density_for_dft`). - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`routine_save_one_e_dm` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` diff --git a/docs/source/programs/save_ortho_mos.rst b/docs/source/programs/save_ortho_mos.rst deleted file mode 100644 index 80cb065d..00000000 --- a/docs/source/programs/save_ortho_mos.rst +++ /dev/null @@ -1,34 +0,0 @@ -.. _save_ortho_mos: - -.. program:: save_ortho_mos - -============== -save_ortho_mos -============== - - - - - Save orthonormalized MOs in the EZFIO. - - This program reads the current MOs, computes the corresponding overlap matrix in the MO basis - - and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`. - - Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`orthonormalize_mos` - * :c:func:`save_mos` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_coef` - * :c:data:`mo_label` diff --git a/docs/source/programs/scf.rst b/docs/source/programs/scf.rst deleted file mode 100644 index 0c70d00a..00000000 --- a/docs/source/programs/scf.rst +++ /dev/null @@ -1,66 +0,0 @@ -.. _scf: - -.. program:: scf - -=== -scf -=== - - - - - - The :ref:`scf` program performs *Restricted* Hartree-Fock - calculations (the spatial part of the |MOs| is common for alpha and beta - spinorbitals). - - It performs the following actions: - - #. Compute/Read all the one- and two-electron integrals, and store them - in memory - #. Check in the |EZFIO| database if there is a set of |MOs|. - If there is, it will read them as initial guess. Otherwise, it will - create a guess. - #. Perform the |SCF| iterations - - For the keywords related to the |SCF| procedure, see the ``scf_utils`` - directory where you will find all options. - - At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, - if the calculation crashes for any unexpected reason, the calculation - can be restarted by running again the |SCF| with the same |EZFIO| - database. - - To start again a fresh |SCF| calculation, the |MOs| can be reset by - running the :ref:`qp_reset` command. - - The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ - method. If the |SCF| does not converge, try again with a higher value of - :option:`level_shift`. - - .. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS - .. _level-shifting: https://doi.org/10.1002/qua.560070407 - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`create_guess` - * :c:func:`orthonormalize_mos` - * :c:func:`run` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`mo_coef` - * :c:data:`level_shift` - * :c:data:`mo_coef` - * :c:data:`mo_label` diff --git a/docs/source/programs/write_integrals_erf.rst b/docs/source/programs/write_integrals_erf.rst deleted file mode 100644 index 43cf853d..00000000 --- a/docs/source/programs/write_integrals_erf.rst +++ /dev/null @@ -1,36 +0,0 @@ -.. _write_integrals_erf: - -.. program:: write_integrals_erf - -=================== -write_integrals_erf -=================== - - - - - Saves the two-electron integrals with the $erf(\mu r_{12})/r_{12}$ - oprerator into the EZFIO directory. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`io_mo_two_e_integrals` - * :c:data:`io_ao_two_e_integrals` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`routine` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`io_ao_two_e_integrals` - * :c:data:`io_mo_two_e_integrals`