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249 lines
3.7 KiB
ReStructuredText
249 lines
3.7 KiB
ReStructuredText
.. _module_tools:
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.. program:: tools
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.. default-role:: option
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=====
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tools
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=====
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Useful tools are grouped in this module.
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Programs
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--------
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* :ref:`diagonalize_h`
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* :ref:`fcidump`
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* :ref:`four_idx_transform`
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* :ref:`molden`
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* :ref:`print_ci_vectors`
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* :ref:`print_e_conv`
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* :ref:`print_wf`
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* :ref:`rotate_mos`
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* :ref:`save_natorb`
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* :ref:`save_one_e_dm`
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* :ref:`save_ortho_mos`
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* :ref:`sort_by_fock_energies`
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* :ref:`swap_mos`
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* :ref:`write_integrals_erf`
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Subroutines / functions
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-----------------------
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.. c:function:: print_energy:
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File : :file:`print_energy.irp.f`
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.. code:: fortran
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subroutine print_energy
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Prints the energy of the wave function stored in the |EZFIO| directory.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_states`
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* :c:data:`read_wf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`run`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`read_wf`
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.. c:function:: print_hamiltonian:
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File : :file:`print_hamiltonian.irp.f`
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.. code:: fortran
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subroutine print_hamiltonian
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Prints the Hamiltonian matrix defined in the space of determinants
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present in the |EZFIO| directory.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`read_wf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`run`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`read_wf`
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.. c:function:: routine:
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File : :file:`write_integrals_erf.irp.f`
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.. code:: fortran
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subroutine routine
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`diagonalize_h`
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* :c:func:`print_ci_vectors`
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* :c:func:`print_wf`
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* :c:func:`write_integrals_erf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`save_erf_two_e_integrals_ao`
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* :c:func:`save_erf_two_e_integrals_mo`
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.. c:function:: routine_e_conv:
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File : :file:`print_e_conv.irp.f`
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.. code:: fortran
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subroutine routine_e_conv
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routine called by :c:func:`print_e_conv`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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* :c:data:`n_states`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`print_e_conv`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_get_iterations_energy_iterations`
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* :c:func:`ezfio_get_iterations_n_det_iterations`
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* :c:func:`ezfio_get_iterations_n_iter`
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* :c:func:`ezfio_get_iterations_pt2_iterations`
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.. c:function:: routine_save_one_e_dm:
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File : :file:`save_one_e_dm.irp.f`
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.. code:: fortran
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subroutine routine_save_one_e_dm
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routine called by :c:func:`save_one_e_dm`
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`one_e_dm_ao_alpha`
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* :c:data:`one_e_dm_mo_alpha`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`save_one_e_dm`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_ao`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_ao`
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* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
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.. c:function:: run:
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File : :file:`print_hamiltonian.irp.f`
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.. code:: fortran
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subroutine run
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`psi_det`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`print_energy`
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* :c:func:`print_hamiltonian`
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* :c:func:`pt2`
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* :c:func:`scf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`i_h_j`
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