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# Source code for p4util.basislist

    #
    #@BEGIN LICENSE
    #
    # PSI4: an ab initio quantum chemistry software package
    #
    # This program is free software; you can redistribute it and/or modify
    # it under the terms of the GNU General Public License as published by
    # the Free Software Foundation; either version 2 of the License, or
    # (at your option) any later version.
    #
    # This program is distributed in the hope that it will be useful,
    # but WITHOUT ANY WARRANTY; without even the implied warranty of
    # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    # GNU General Public License for more details.
    #
    # You should have received a copy of the GNU General Public License along
    # with this program; if not, write to the Free Software Foundation, Inc.,
    # 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
    #
    #@END LICENSE
    #

    r"""Module to define a class :py:class:`~BasisFamily` that associates
    fitting basis sets to an orbital basis and to provide functions to
    query appropriate fitting bases for any orbital basis distributed
    with Psi4.

    """
    import os

    basisfamily_list = []

    class BasisFamily(object):
        """Class to associate with an orbital basis name *ornate*
        the gbs file names in which the orbital basis *orbital*
        (usually the coded form of *ornate*) and *jkfit*, *rifit*,
        and *dualfit* auxiliary bases can be found.

        """
        def __init__(self, ornate, orbital=None, jk=None, ri=None, dual=None):
            self.ornate = ornate
            if orbital is None:
                self.orbital = sanitize_basisname(ornate)
            else:
                self.orbital = sanitize_basisname(orbital)
            self.jkfit = jk
            self.rifit = ri
            self.dualfit = dual

        def __str__(self):
            text = ''
            text += """  ==> %s Family <==\n\n""" % (self.ornate)
            text += """  Orbital basis:        %s\n""" % (self.orbital)
            text += """  JK auxiliary basis:   %s\n""" % (self.jkfit)
            text += """  MP2 auxiliary basis:  %s\n""" % (self.rifit)
            text += """  DUAL auxiliary basis: %s\n""" % (self.dualfit)
            text += """\n"""
            return text

        def name(self):
            """Function to return the ornate name of the orbital basis,
            e.g., 6-311++G** for 6-311ppgss.
            """
            return self.ornate

        def add_jkfit(self, fit):
            """Function to add basis *fit* as associated fitting basis
            member *jkfit* to a BasisFamily object.
            """
            self.jkfit = sanitize_basisname(fit)

        def add_rifit(self, fit):
            """Function to add basis *fit* as associated fitting basis
            member *rifit* to a BasisFamily object.
            """
            self.rifit = sanitize_basisname(fit)

        def add_dualfit(self, fit):
            """Function to add basis *fit* as associated helper basis
            member *dualfit* to a BasisFamily object.
            """
            self.dualfit = sanitize_basisname(fit)

    def sanitize_basisname(name):
        """Function to return *name* in coded form, stripped of
        characters that confuse filenames, characters into lowercase,
        ``+`` into ``p``, ``*`` into ``s``, and ``(``, ``)``, & ``,``
        into ``_``.
        """
        temp = name.lower()
        temp = temp.replace('+', 'p')
        temp = temp.replace('*', 's')
        temp = temp.replace('(', '_')
        temp = temp.replace(')', '_')
        temp = temp.replace(',', '_')
        return temp

    def load_basis_families():
        """Function to load into the array ``basisfamily_list``
        BasisFamily objects for all Psi4's standard installed bases.
        """
        from basislistdunning import load_basfam_dunning
        from basislistother import load_basfam_other

        if len(basisfamily_list) == 0:
            load_basfam_dunning()
            load_basfam_other()
        return basisfamily_list

    def print_basis_families():
        """Function to print to the output file a formatted summary
        of all the BasisFamily objects in ``basisfamily_list``, by
        default all Psi4's standard installed bases.
        """
        basisfamily_list = load_basis_families()

        text = ''
        for fam in basisfamily_list:
            text += '%s' % (fam)
        return text

    def corresponding_orbital(name):
        """Function to validate if the orbital basis *name* in coded or
        ornate form is in Psi4's standard installed bases list. ``None``
        is returned if the orbital basis is not found.
        """
        basisfamily_list = load_basis_families()

        for fam in basisfamily_list:
            if sanitize_basisname(fam.ornate) == sanitize_basisname(name):
                return fam.ornate
        return None

    def corresponding_jkfit(name):
        """Function to return an appropriate JK fitting basis for
        the orbital basis *name* in coded or ornate form. ``None``
        is returned if no fitting basis is defined or if the
        orbital basis is not found.
        """
        basisfamily_list = load_basis_families()

        for fam in basisfamily_list:
            if sanitize_basisname(fam.ornate) == sanitize_basisname(name):
                return fam.jkfit
        return None

    def corresponding_rifit(name):
        """Function to return an appropriate RI fitting basis for
        the orbital basis *name* in coded or ornate form. ``None``
        is returned if no fitting basis is defined or if the
        orbital basis is not found.
        """
        basisfamily_list = load_basis_families()

        for fam in basisfamily_list:
            if sanitize_basisname(fam.ornate) == sanitize_basisname(name):
                return fam.rifit
        return None

    def corresponding_dualfit(name):
        """Function to return an appropriate DUAL helper basis for
        the orbital basis *name* in coded or ornate form. ``None``
        is returned if no fitting basis is defined or if the
        orbital basis is not found.
        """
        basisfamily_list = load_basis_families()

        for fam in basisfamily_list:
            if sanitize_basisname(fam.ornate) == sanitize_basisname(name):
                return fam.dualfit
        return None

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