#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2019 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 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 Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
#

import collections

# thinking now that QCEssential should have one doi and dictionary of
# citations. that way the doi contains the record of the definition of the
# QCEssential but several publications (each with their own doi-s) can be
# associated with the Essential (e.g., original theoretical definition,
# current implementation, expanded atom range, reparameterization)

# links to GitHub Psi4 files accepted as doi for the present

class Citation(object):
    """Class to hold reference to a single published scientific work

    """
    def __init__(self, doi, fullname=None, dsdbid=None, comment=None):
        """

        """
        self.doi = doi.lower()
        self.fullname = fullname
        self.dsdbid = dsdbid
        self.comment = comment

    def __str__(self):
        text = ''
        text += """  ==> Citation <==\n\n"""
        text += """  DOI:                  %s\n""" % (self.doi)
        text += """  PDF database id:      %s\n""" % (self.dsdbid)
        text += """  Formal Name:          %s\n""" % (self.fullname)
        text += """  Comment:              %s\n""" % (self.comment)
        text += """\n"""
        return text


class QCEssential(object):
    """Class to link literature and external representation of some
    aspect of quantum chemistry (basis set, method, etc.) with a
    shorthand and indexed representation of same.

    """
    def __init__(self, name, fullname=None, latex=None, citations=None, doi=None, comment=None):
        """

        """
        self.name = name.lower()
        self.fullname = fullname
        if fullname is not None and latex is None:
            self.latex = fullname
        else:
            self.latex = latex
        # OrderedDict of roles as keys and qcdb.Citation as values
        if citations is None:
            self.citations = collections.OrderedDict()
        else:
            self.citations = citations
        self.doi = doi
        self.comment = comment

    def __str__(self):
        text = ''
        text += """  ==> %s QCEssential <==\n\n""" % (self.name)
        text += """  Formal name:          %s\n""" % (self.fullname)
        text += """  LaTeX representation: %s\n""" % (self.latex)
        text += """  DOI:                  %s\n""" % (self.doi)
        text += """  Literature citations:\n"""
        for rol, cit in self.citations.items():
            text += """    %17s: %s\n""" (rol, cit.doi)
        text += """  Comment:              %s\n""" % (self.comment)
        text += """\n"""
        return text


class Publication(QCEssential):
    """Specialization of :py:class:`QCEssential` for computational chemistry 
    publications, presumably containing many quantum chemistry results.

    """
    def __init__(self, name, fullname=None, latex=None, dsdbid=None, doi=None, comment=None, owner=None):
        primary = Citation(doi=doi, fullname=fullname, dsdbid=dsdbid)
        cits = collections.OrderedDict()
        cits['primary'] = primary
        QCEssential.__init__(self, name=name, fullname=primary.fullname, latex=latex, citations=cits, doi=primary.doi, comment=comment)
        self.name = name.lower()
        self.owner = owner.upper()

    def __str__(self):
        text = ''
        text += """  ==> %s Publication <==\n\n""" % (self.name)
        text += """  Formal name:          %s\n""" % (self.fullname)
        text += """  LaTeX representation: %s\n""" % (self.latex)
        text += """  Owner:                %s\n""" % (self.owner)
        text += """  DOI:                  %s\n""" % (self.doi)
        text += """  Literature citations:\n"""
        for rol, cit in self.citations.items():
            text += """    %-17s   %s\n""" % (rol, cit.doi)
        text += """  Comment:              %s\n""" % (self.comment)
        text += """\n"""
        return text

class BasisSet(QCEssential):
    """Specialization of :py:class:`QCEssential` for basis sets.

    """
    def __init__(self, name, fullname=None, latex=None, citations=None, doi=None, comment=None, zeta=None, build=None):
        QCEssential.__init__(self, name, fullname, latex, citations, doi, comment)
        self.name = name.lower()
        self.zeta = zeta
        self.build = [[self.name]] if build is None else build

    def __str__(self):
        text = ''
        text += """  ==> %s BasisSet Treatment <==\n\n""" % (self.name)
        text += """  Formal name:          %s\n""" % (self.fullname)
        text += """  LaTeX representation: %s\n""" % (self.latex)
        text += """  Zeta:                 %s\n""" % (self.zeta)
        text += """  CBS build:            %s\n""" % (self.build)
        text += """  DOI:                  %s\n""" % (self.doi)
        text += """  Literature citations:\n"""
        for rol, cit in self.citations.items():
            text += """    %17s: %s\n""" (rol, cit.doi)
        text += """  Comment:              %s\n""" % (self.comment)
        text += """\n"""
        return text


class Method(QCEssential):
    """Specialization of :py:class:`QCEssential` for quantum chemical methods.

    """
    def __init__(self, name, fullname=None, latex=None, citations=None, doi=None, comment=None):
        QCEssential.__init__(self, name, fullname, latex, citations, doi, comment)
        self.name = name.upper()

    def __str__(self):
        text = ''
        text += """  ==> %s Method <==\n\n""" % (self.name)
        text += """  Formal name:          %s\n""" % (self.fullname)
        text += """  LaTeX representation: %s\n""" % (self.latex)
        text += """  DOI:                  %s\n""" % (self.doi)
        text += """  Literature citations:\n"""
        for rol, cit in self.citations.items():
            text += """    %17s: %s\n""" (rol, cit.doi)
        text += """  Comment:              %s\n""" % (self.comment)
        text += """\n"""
        return text


class Error(QCEssential):
    """Specialization of :py:class:`QCEssential` for measures of error.

    """
    def __init__(self, name, fullname=None, latex=None, citations=None, doi=None,  comment=None):
        QCEssential.__init__(self, name, fullname, latex, citations, doi, comment)
        self.name = name.lower()

    def __str__(self):
        text = ''
        text += """  ==> %s Error Measure <==\n\n""" % (self.name)
        text += """  Formal name:          %s\n""" % (self.fullname)
        text += """  LaTeX representation: %s\n""" % (self.latex)
        text += """  DOI:                  %s\n""" % (self.doi)
        text += """  Literature citations:\n"""
        for rol, cit in self.citations.items():
            text += """    %17s: %s\n""" (rol, cit.doi)
        text += """  Comment:              %s\n""" % (self.comment)
        text += """\n"""
        return text


#class Option(QCEssential):
#    """Specialization of :py:class:`QCEssential` for computation variation.
#
#    """
#    def __init__(self, name, fullname=None, latex=None, citations=None, doi=None,  comment=None):
#        QCEssential.__init__(self, name, fullname, latex, citations, doi, comment)
#        self.name = name #.lower()
#
#    def __str__(self):
#        text = ''
#        text += """  ==> %s Computation Mode <==\n\n""" % (self.name)
#        text += """  Formal name:          %s\n""" % (self.fullname)
#        text += """  LaTeX representation: %s\n""" % (self.latex)
#        text += """  DOI:                  %s\n""" % (self.doi)
#        text += """  Literature citations:\n"""
#        for rol, cit in self.citations.items():
#            text += """    %17s: %s\n""" (rol, cit.doi)
#        text += """  Comment:              %s\n""" % (self.comment)
#        text += """\n"""
#        return text


_tlist = [
    Publication('dhdft', doi='', dsdbid='', owner='CAC',
        fullname=""),
    Publication('dft', doi='10.1063/1.3545971', dsdbid='Burns:2011:084107', owner='LAB',
        fullname="""Density-Functional Approaches to Noncovalent Interactions: A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functions. L. A. Burns, A. Vazquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. 134(8), 084107/1-25 (2011)"""),
    Publication('saptone', doi='10.1063/1.4867135', dsdbid='Parker:2014:094106', owner='LAB',
        fullname="""Levels of Symmetry Adapted Perturbation Theory (SAPT). I. Efficiency and Performance for Interaction Energies. T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140(9), 094106/1-16 (2014)"""),
    Publication('pt2', doi='10.1063/1.4903765', dsdbid='Burns:2014:234111', owner='LAB',
        fullname="""Appointing Silver and Bronze Standards for Noncovalent Interactions: A Comparison of Spin-Component-Scaled (SCS), Explicitly Correlated (F12), and Specialized Wavefunction Approaches. L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Phys. 141(23), 234111/1-21 (2014)"""),
    Publication('s22b', doi='10.1063/1.3659142', dsdbid='Marshall:2011:194102', owner='LAB',
        fullname="""Basis Set Convergence of the Coupled-Cluster Correction, delta_MP2^CCSD(T): Best Practices for Benchmarking Noncovalent Interactions and the Attendant Revision of the S22, NBC10, HBC6, and HSG Databases. M. S. Marshall, L. A. Burns, and C. D. Sherrill, J. Chem. Phys. 135(19), 194102/1-10 (2011)"""),
    Publication('dilabio', doi='10.1021/ct400149j', dsdbid='Burns:2014:49', owner='LAB',
        fullname="""Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions. L. A. Burns, M. S. Marshall, and C. D. Sherrill, J. Chem. Theory Comput. 10(1), 49-57 (2014)"""),
    Publication('achc', doi='10.1021/acs.jctc.5b00588', dsdbid='', owner='TMP',
        fullname="""Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration"""),
    Publication('pt2uncp', doi='', dsdbid='', owner='LAB', fullname=''),
    Publication('dfit', doi='', dsdbid='', owner='DGAS', fullname=''),
    Publication('merz3', doi='', dsdbid='', owner='LAB', fullname=''),
    Publication('bfdbmm', doi='', dsdbid='', owner='LAB', fullname=''),
    Publication('saptmisc', doi='', dsdbid='', owner='', fullname=''),
    Publication('bfdbdft', doi='', dsdbid='', owner='', fullname=''),
    Publication('silver', doi='', dsdbid='', owner='', fullname=''),
    Publication('anon', doi='', dsdbid='', owner='', fullname=''),
    Publication('f12dilabio', doi='', dsdbid='', owner='', fullname=''),
]
pubs = {}
for item in _tlist:
    pubs[item.name] = item


_tlist = [
    BasisSet('dz',         fullname='cc-pVDZ'),
    BasisSet('jadz',       fullname='jun-cc-pVDZ'),
    BasisSet('hadz',       fullname='heavy-aug-cc-pVDZ'),
    BasisSet('adz',        fullname='aug-cc-pVDZ'),
    BasisSet('addz',       fullname='aug-cc-pV(D+d)Z'),
    BasisSet('tz',         fullname='cc-pVTZ'),
    BasisSet('matz',       fullname='may-cc-pVTZ'),
    BasisSet('jatz',       fullname='jun-cc-pVTZ'),
    BasisSet('hatz',       fullname='heavy-aug-cc-pVTZ'),
    BasisSet('atz',        fullname='aug-cc-pVTZ'),
    BasisSet('qz',         fullname='cc-pVQZ'),
    BasisSet('aaqz',       fullname='apr-cc-pVQZ'),
    BasisSet('maqz',       fullname='may-cc-pVQZ'),
    BasisSet('jaqz',       fullname='jun-cc-pVQZ'),
    BasisSet('haqz',       fullname='heavy-aug-cc-pVQZ'),
    BasisSet('aqz',        fullname='aug-cc-pVQZ'),
    BasisSet('a5z',        fullname='aug-cc-pV5Z'),
    BasisSet('dtz',        fullname='cc-pVDTZ', build=[None, ['tz', 'dtz']]),
    BasisSet('jadtz',      fullname='jun-cc-pVDTZ', build=[None, ['jatz', 'jadtz']]),
    BasisSet('hadtz',      fullname='heavy-aug-cc-pVDTZ', build=[None, ['hatz', 'hadtz']]),
    BasisSet('adtz',       fullname='aug-cc-pVDTZ', build=[['adtz'], ['atz', 'adtz']]),
    BasisSet('tqz',        fullname='cc-pVTQZ', build=[None, ['qz', 'tqz']]),
    BasisSet('matqz',      fullname='may-cc-pVTQZ', build=[None, ['maqz', 'matqz']]),
    BasisSet('jatqz',      fullname='jun-cc-pVTQZ', build=[None, ['jaqz', 'jatqz']]),
    BasisSet('hatqz',      fullname='heavy-aug-cc-pVTQZ', build=[None, ['haqz', 'hatqz']]),
    BasisSet('atqz',       fullname='aug-cc-pVTQZ', build=[['atqz'], ['aqz', 'atqz']]),
    BasisSet('aq5z',       fullname='aug-cc-pVQ5Z', build=[['aq5z'], ['a5z', 'aq5z']]),
    BasisSet('a6z',        fullname='aug-cc-pV6Z'),
    BasisSet('a56z',       fullname='aug-cc-pV56Z', build=[['a56z'], ['a6z', 'a56z']]),
    BasisSet('atzdz',      fullname='[aTZ; D:DZ]', latex=r"""[aTZ; $\delta$:DZ]""",
        build=[None, None, ['atz', 'atz', 'dz']]),
    BasisSet('adtzdz',     fullname='[aDTZ; D:DZ]', latex=r"""[aDTZ; $\delta$:DZ]""",
        build=[None, None, ['atz', 'adtz', 'dz']]),
    BasisSet('atqzdz',     fullname='[aTQZ; D:DZ]', latex=r"""[aTQZ; $\delta$:DZ]""",
        build=[None, None, ['aqz', 'atqz', 'dz']]),
    BasisSet('atzjadz',    fullname='[aTZ; D:jaDZ]', latex=r"""[aTZ; $\delta$:jaDZ]""",
        build=[None, None, ['atz', 'atz', 'jadz']]),
    BasisSet('adtzjadz',   fullname='[aDTZ; D:jaDZ]', latex=r"""[aDTZ; $\delta$:jaDZ]""",
        build=[None, None, ['atz', 'adtz', 'jadz']]),
    BasisSet('atqzjadz',   fullname='[aTQZ; D:jaDZ]', latex=r"""[aTQZ; $\delta$:jaDZ]""",
        build=[None, None, ['aqz', 'atqz', 'jadz']]),
    BasisSet('atzhadz',    fullname='[aTZ; D:haDZ]', latex=r"""[aTZ; $\delta$:haDZ]""",
        build=[None, None, ['atz', 'atz', 'hadz']]),
    BasisSet('adtzhadz',   fullname='[aDTZ; D:haDZ]', latex=r"""[aDTZ; $\delta$:haDZ]""",
        build=[None, None, ['atz', 'adtz', 'hadz']]),
    BasisSet('atqzhadz',   fullname='[aTQZ; D:haDZ]', latex=r"""[aTQZ; $\delta$:haDZ]""",
        build=[None, None, ['aqz', 'atqz', 'hadz']]),
    BasisSet('atzadz',     fullname='[aTZ; D:aDZ]', latex=r"""[aTZ; $\delta$:aDZ]""",
        build=[None, None, ['atz', 'atz', 'adz']]),
    BasisSet('adtzadz',    fullname='[aDTZ; D:aDZ]', latex=r"""[aDTZ; $\delta$:aDZ]""",
        build=[None, None, ['atz', 'adtz', 'adz']]),
    BasisSet('atqzadz',    fullname='[aTQZ; D:aDZ]', latex=r"""[aTQZ; $\delta$:aDZ]""",
        build=[None, None, ['aqz', 'atqz', 'adz']]),
    BasisSet('aq5zadz',    fullname='[aQ5Z; D:aDZ]', latex=r"""[aQ5Z; $\delta$:aDZ]""",
        build=[None, None, ['a5z', 'aq5z', 'adz']]),
    BasisSet('atzdtz',     fullname='[aTZ; D:DTZ]', latex=r"""[aTZ; $\delta$:DTZ]""",
        build=[None, None, ['atz', 'atz', 'dtz']]),
    BasisSet('atqzdtz',    fullname='[aTQZ; D:DTZ]', latex=r"""[aTQZ; $\delta$:DTZ]""",
        build=[None, None, ['aqz', 'atqz', 'dtz']]),
    BasisSet('atzjadtz',   fullname='[aTZ; D:jaDTZ]', latex=r"""[aTZ; $\delta$:jaDTZ]""",
        build=[None, None, ['atz', 'atz', 'jadtz']]),
    BasisSet('atqzjadtz',  fullname='[aTQZ; D:jaDTZ]', latex=r"""[aTQZ; $\delta$:jaDTZ]""",
        build=[None, None, ['aqz', 'atqz', 'jadtz']]),
    BasisSet('atzhadtz',   fullname='[aTZ; D:haDTZ]', latex=r"""[aTZ; $\delta$:haDTZ]""",
        build=[None, None, ['atz', 'atz', 'hadtz']]),
    BasisSet('atqzhadtz',  fullname='[aTQZ; D:haDTZ]', latex=r"""[aTQZ; $\delta$:haDTZ]""",
        build=[None, None, ['aqz', 'atqz', 'hadtz']]),
    BasisSet('atzadtz',    fullname='[aTZ; D:aDTZ]', latex=r"""[aTZ; $\delta$:aDTZ]""",
        build=[None, None, ['atz', 'atz', 'adtz']]),
    BasisSet('atqzadtz',   fullname='[aTQZ; D:aDTZ]', latex=r"""[aTQZ; $\delta$:aDTZ]""",
        build=[None, None, ['aqz', 'atqz', 'adtz']]),
    BasisSet('aq5zadtz',   fullname='[aQ5Z; D:aDTZ]', latex=r"""[aQ5Z; $\delta$:aDTZ]""",
        build=[None, None, ['a5z', 'aq5z', 'adtz']]),
    BasisSet('atqztz',     fullname='[aTQZ; D:TZ]', latex=r"""[aTQZ; $\delta$:TZ]""",
        build=[None, None, ['aqz', 'atqz', 'tz']]),
    BasisSet('atqzjatz',   fullname='[aTQZ; D:jaTZ]', latex=r"""[aTQZ; $\delta$:jaTZ]""",
        build=[None, None, ['aqz', 'atqz', 'jatz']]),
    BasisSet('atqzmatz',   fullname='[aTQZ; D:maTZ]', latex=r"""[aTQZ; $\delta$:maTZ]""",
        build=[None, None, ['aqz', 'atqz', 'matz']]),
    BasisSet('atqzhatz',   fullname='[aTQZ; D:haTZ]', latex=r"""[aTQZ; $\delta$:haTZ]""",
        build=[None, None, ['aqz', 'atqz', 'hatz']]),
    BasisSet('atqzatz',    fullname='[aTQZ; D:aTZ]', latex=r"""[aTQZ; $\delta$:aTZ]""",
        build=[None, None, ['aqz', 'atqz', 'atz']]),
    BasisSet('aq5zatz',    fullname='[aQ5Z; D:aTZ]', latex=r"""[aQ5Z; $\delta$:aTZ]""",
        build=[None, None, ['a5z', 'aq5z', 'atz']]),
    BasisSet('aq5zhatz',   fullname='[aQ5Z; D:haTZ]', latex=r"""[aQ5Z; $\delta$:haTZ]""",
        build=[None, None, ['a5z', 'aq5z', 'hatz']]),
    BasisSet('haq5zatz',   fullname='[haQ5Z; D:aTZ]', latex=r"""[haQ5Z; $\delta$:aTZ]""",
        build=[None, None, ['ha5z', 'haq5z', 'atz']]),
    BasisSet('aq5zaqz',    fullname='[aQ5Z; D:aQZ]', latex=r"""[aQ5Z; $\delta$:aQZ]""",
        build=[None, None, ['a5z', 'aq5z', 'aqz']]),
    BasisSet('tqz631gs025',fullname='[TQZ; D:631G*(0.25)', latex=r"""[TQZ; $\delta$:631gs025]""",
        build=[None, None, ['qz', 'tqz', '631gs025']]),
    BasisSet('dzf12',      fullname='cc-pVDZ-F12'),
    BasisSet('tzf12',      fullname='cc-pVTZ-F12'),
    BasisSet('qzf12',      fullname='cc-pVQZ-F12'),
    BasisSet('5zf12',      fullname='cc-pV5Z-F12'),
    BasisSet('dtzf12',     fullname='cc-pVDTZ-F12', build=[['dtzf12'], ['tzf12', 'dtzf12']]),
    BasisSet('tqzf12',     fullname='cc-pVTQZ-F12', build=[['tqzf12'], ['qzf12', 'tqzf12']]),
    BasisSet('q5zf12',     fullname='cc-pVQ5Z-F12', build=[['q5zf12'], ['5zf12', 'q5zf12']]),
    BasisSet('hill1_adtz', build=[['hillcc_adtz'], ['atz', 'hillcc_adtz']]),  # TODO should have None or non-xtpl first element?
    BasisSet('hill1_atqz', build=[['hillcc_atqz'], ['aqz', 'hillcc_atqz']]),
    BasisSet('hill1_aq5z', build=[['hillcc_aq5z'], ['a5z', 'hillcc_aq5z']]),
    BasisSet('hill1_dtzf12', build=[['hillcc_dtzf12'], ['tzf12', 'hillcc_dtzf12']]),
    BasisSet('hill1_tqzf12', build=[['hillcc_tqzf12'], ['qzf12', 'hillcc_tqzf12']]),
    BasisSet('hill2_dtzf12', build=[None, None, ['tzf12', 'hillcc_dtzf12', 'hillt_dtzf12']]),
    BasisSet('hill2_tqzf12', build=[None, None, ['qzf12', 'hillcc_tqzf12', 'hillt_tqzf12']]),
    BasisSet('hill2_adtz', build=[None, None, ['atz', 'hillcc_adtz', 'hillt_adtz']]),
    BasisSet('hill2_atqz', build=[None, None, ['aqz', 'hillcc_atqz', 'hillt_atqz']]),
    BasisSet('hill2_aq5z', build=[None, None, ['a5z', 'hillcc_aq5z', 'hillt_aq5z']]),
    BasisSet('dadz',       fullname='double-aug-cc-pVDZ'),
    BasisSet('datz',       fullname='double-aug-cc-pVTZ'),
    BasisSet('631pgs',     fullname='6-31+G(d)'),
    BasisSet('6311pg_3df_2p_', fullname='6-311+G(3df,2p)'),
    BasisSet('6311ppg_3df_2p_', fullname='6-311++G(3df,2p)'),
    BasisSet('631gs025',     fullname='6-31G*(0.25)'),
    BasisSet('def2qzvp',   fullname='def2-QZVP'),
    BasisSet('na',         fullname='no applicable basis'),
]
bases = {}
for item in _tlist:
    bases[item.name] = item

# Key name must be [A-Z], [0-9], and _, being either all upper or all lowercase according to Essential
# fullname can be anything on the keyboard, no ascii codes
# latex can contain escape codes for LaTeX
_tlist = [
    Method('SAPT0',           fullname='SAPT0'),
    Method('SAPT0S',          fullname='sSAPT0', latex=r"""$\textit{s}$SAPT0"""),  #latex="""\\textit{s}SAPT0"""),
    Method('SAPTSCS',         fullname='SCS-SAPT0'),
    Method('SAPTDFT',         fullname='DFT-SAPT'),
    Method('SAPT2',           fullname='SAPT2'),
    Method('SAPT2P',          fullname='SAPT2+'),
    Method('SAPT3',           fullname='SAPT2+(3)'),
    Method('SAPT3F',          fullname='SAPT2+3'),
    Method('SAPT2PC',         fullname='SAPT2+(CCD)'),
    Method('SAPT3C',          fullname='SAPT2+(3)(CCD)'),
    Method('SAPT3FC',         fullname='SAPT2+3(CCD)'),
    Method('SAPT2PM',         fullname='SAPT2+dMP2', latex=r"""SAPT2+$\delta$MP2"""),
    Method('SAPT3M',          fullname='SAPT2+(3)dMP2', latex=r"""SAPT2+(3)$\delta$MP2"""),
    Method('SAPT3FM',         fullname='SAPT2+3dMP2', latex=r"""SAPT2+3$\delta$MP2"""),
    Method('SAPT2PCM',        fullname='SAPT2+(CCD)dMP2', latex=r"""SAPT2+(CCD)$\delta$MP2"""),
    Method('SAPT3CM',         fullname='SAPT2+(3)(CCD)dMP2', latex=r"""SAPT2+(3)(CCD)$\delta$MP2"""),
    Method('SAPT3FCM',        fullname='SAPT2+3(CCD)dMP2', latex=r"""SAPT2+3(CCD)$\delta$MP2"""),
    Method('SAPT2LCM',        fullname='MP2(CCD)', comment="""Identical to SAPT2+(CCD)dMP2"""),
    Method('HF',              fullname='HF'),
    Method('MP2',             fullname='MP2'),
    Method('SCSMP2',          fullname='SCS-MP2'),
    Method('SCSNMP2',         fullname='SCS(N)-MP2'),
    Method('SCSMIMP2',        fullname='SCS(MI)-MP2'),
    Method('DWMP2',           fullname='DW-MP2'),
    Method('MP2C',            fullname='MP2C'),
    Method('MP3',             fullname='MP3'),
    Method('MP25',            fullname='MP2.5'),
    Method('CCSD',            fullname='CCSD'),
    Method('SCSCCSD',         fullname='SCS-CCSD'),
    Method('SCSMICCSD',       fullname='SCS(MI)-CCSD'),
    Method('CCSDT',           fullname='CCSD(T)'),
    Method('HFCABS',          fullname='HF-CABS'),
    Method('MP2F12',          fullname='MP2-F12'),
    Method('SCSMP2F12',       fullname='SCS-MP2-F12'),
    Method('SCSNMP2F12',      fullname='SCS(N)-MP2-F12'),
    Method('SCSMIMP2F12',     fullname='SCS(MI)-MP2-F12'),
    Method('DWMP2F12',        fullname='DW-MP2-F12'),
    Method('MP2CF12',         fullname='MP2C-F12'),
    Method('CCSDAF12',        fullname='CCSD-F12a'),
    Method('CCSDBF12',        fullname='CCSD-F12b'),
    Method('CCSDCF12',        fullname='CCSD-F12c'),
    Method('SCSCCSDAF12',     fullname='SCS-CCSD-F12a'),
    Method('SCSCCSDBF12',     fullname='SCS-CCSD-F12b'),
    Method('SCSCCSDCF12',     fullname='SCS-CCSD-F12c'),
    Method('SCMICCSDAF12',    fullname='SCS(MI)-CCSD-F12a'),
    Method('SCMICCSDBF12',    fullname='SCS(MI)-CCSD-F12b'),
    Method('SCMICCSDCF12',    fullname='SCS(MI)-CCSD-F12c'),
    Method('CCSDTABAVGF12',   fullname='AVG-CCSD(T**)-F12'),
    Method('CCSDTAF12',       fullname='CCSD(T**)-F12a'),
    Method('CCSDTBF12',       fullname='CCSD(T**)-F12b'),
    Method('CCSDTCF12',       fullname='CCSD(T**)-F12c'),
    Method('DWCCSDTF12',      fullname='DW-CCSD(T**)-F12'),
#        build=lambda: ['DW-CCSD(T**)-F12 TOTAL ENERGY'],
#        ['HF-CABS TOTAL ENERGY', 'DW-CCSD(T**)-F12 CORRELATION ENERGY'],
#        ['HF-CABS TOTAL ENERGY', 'MP2-F12 CORRELATION ENERGY', 'DW-CCSD(T**)-F12 CC CORRECTION ENERGY'],
#        ['HF-CABS TOTAL ENERGY', 'MP2-F12 CORRELATION ENERGY', 'DW-CCSD-F12 CC CORRECTION ENERGY', 'DW-(T**)-F12 CORRECTION ENERGY'])
    Method('B97',             fullname='B97'),
    Method('B97D2',           fullname='B97-D2'),
    Method('B97D3',           fullname='B97-D3'),
    Method('B97D3BJ',         fullname='B97-D3(BJ)'),
    Method('B97D3M',          fullname='B97-D3M'),
    Method('B97D3MBJ',        fullname='B97-D3M(BJ)'),
    Method('B3LYP',           fullname='B3LYP'),
    Method('B3LYPD2',         fullname='B3LYP-D2'),
    Method('B3LYPD3',         fullname='B3LYP-D3'),
    Method('B3LYPD3BJ',       fullname='B3LYP-D3(BJ)'),
    Method('B3LYPXDM',        fullname='B3LYP-XDM'),
    Method('B3LYPD3M',        fullname='B3LYP-D3M'),
    Method('B3LYPD3MBJ',      fullname='B3LYP-D3M(BJ)'),
    Method('B2PLYP',          fullname='B2PLYP'),
    Method('B2PLYPD2',        fullname='B2PLYP-D2'),
    Method('B2PLYPD3',        fullname='B2PLYP-D3'),
    Method('B2PLYPD3BJ',      fullname='B2PLYP-D3(BJ)'),
    Method('B2PLYPD3M',       fullname='B2PLYP-D3M'),
    Method('B2PLYPD3MBJ',     fullname='B2PLYP-D3M(BJ)'),
    Method('M052X',           fullname='M05-2X'),
    Method('M052XD3',         fullname='M05-2X-D3'),
    Method('M062X',           fullname='M06-2X'),
    Method('M062XD3',         fullname='M06-2X-D3'),
    Method('M08HX',           fullname='M08-HX'),
    Method('M08SO',           fullname='M08-SO'),
    Method('M11',             fullname='M11'),
    Method('M11L',            fullname='M11L'),
    Method('XYG3',            fullname='XYG3'),
    Method('DLDFD',           fullname='dlDF+D'),
    Method('DSDPBEP86',       fullname='DSD-PBEP86'),  # this a real thing?
    Method('DSDPBEP86D2OPT',  fullname='DSD-PBEP86-D2opt'),  # email version of DSD
    Method('DSDPBEP86D2',     fullname='DSD-PBEP86-D2'),
    Method('DSDPBEP86D3',     fullname='DSD-PBEP86-D3'),
    Method('DSDPBEP86D3BJ',   fullname='DSD-PBEP86-D3(BJ)'),
    Method('VV10',            fullname='VV10'),
    Method('LCVV10',          fullname='LC-VV10'),
    Method('WB97XD',          fullname='wB97X-D', latex=r"""$\omega$B97X-D"""),
    Method('WB97X2',          fullname='wB97X-2', latex=r"""$\omega$B97X-2"""),
    Method('WB97XV',          fullname='wB97X-V', latex=r"""$\omega$B97X-V"""),
    Method('PBE',             fullname='PBE'),
    Method('PBED2',           fullname='PBE-D2'),
    Method('PBED3',           fullname='PBE-D3'),
    Method('PBED3BJ',         fullname='PBE-D3(BJ)'),
    Method('PBED3M',          fullname='PBE-D3M'),
    Method('PBED3MBJ',        fullname='PBE-D3M(BJ)'),
    Method('PBE0',            fullname='PBE0'),
    Method('PBE0D2',          fullname='PBE0-D2'),
    Method('PBE0D3',          fullname='PBE0-D3'),
    Method('PBE0D3BJ',        fullname='PBE0-D3(BJ)'),
    Method('PBE0D3M',         fullname='PBE0-D3M'),
    Method('PBE0D3MBJ',       fullname='PBE0-D3M(BJ)'),
    Method('PBE02',           fullname='PBE0-2'),
    Method('WPBE',            fullname='wPBE', latex=r"""$\omega$PBE"""),
    Method('WPBED3',          fullname='wPBE-D3', latex=r"""$\omega$PBE-D3"""),
    Method('WPBED3BJ',        fullname='wPBE-D3(BJ)', latex=r"""$\omega$PBE-D3(BJ)"""),
    Method('WPBED3M',         fullname='wPBE-D3M', latex=r"""$\omega$PBE-D3M"""),
    Method('WPBED3MBJ',       fullname='wPBE-D3M(BJ)', latex=r"""$\omega$PBE-D3M(BJ)"""),
    Method('CCSDTNSAF12',     fullname='CCSD(T)-F12a'),
    Method('CCSDTNSBF12',     fullname='CCSD(T)-F12b'),
    Method('CCSDTNSCF12',     fullname='CCSD(T)-F12c'),
    Method('B970',            fullname='B970'),
    Method('B970D2',          fullname='B970-D2'),
    Method('BP86',            fullname='BP86'),
    Method('BP86D2',          fullname='BP86-D2'),
    Method('BP86D3',          fullname='BP86-D3'),
    Method('BP86D3BJ',        fullname='BP86-D3(BJ)'),
    Method('BP86D3M',         fullname='BP86-D3M'),
    Method('BP86D3MBJ',       fullname='BP86-D3M(BJ)'),
    Method('BLYP',            fullname='BLYP'),
    Method('BLYPD2',          fullname='BLYP-D2'),
    Method('BLYPD3',          fullname='BLYP-D3'),
    Method('BLYPD3BJ',        fullname='BLYP-D3(BJ)'),
    Method('BLYPD3M',         fullname='BLYP-D3M'),
    Method('BLYPD3MBJ',       fullname='BLYP-D3M(BJ)'),
    Method('CCSDTQ',          fullname='CCSDT(Q)'),
    Method('CCSDFULLT',       fullname='CCSDT'),
    Method('CCSDTSAF12',      fullname='CCSD(T*)-F12a'),
    Method('CCSDTSBF12',      fullname='CCSD(T*)-F12b'),
    Method('CCSDTSCF12',      fullname='CCSD(T*)-F12c'),
    Method('DWCCSDTNSF12',    fullname='DW-CCSD(T)-F12'),
    Method('DWCCSDTSF12',     fullname='DW-CCSD(T*)-F12'),
    Method('DELTQ',           fullname='d(TQ)', latex=r"""$\delta$(TQ)"""),  # TODO kill this once non-IE impl in reap-DB
    Method('DEL2T',           fullname='d(T)', latex=r"""$\delta$(T)"""),  # TODO kill this once non-IE impl in reap-DB
    Method('AM1',             fullname='AM1'),
    Method('GAFF',            fullname='GAFF'),
    Method('PM6DH2',          fullname='PM6-DH2'),
    Method('CHARMM',          fullname='CHARMM'),
    Method('PM3',             fullname='PM3'),
    Method('PM6',             fullname='PM6'),
    Method('PDDG',            fullname='PDDG'),
    Method('FF03',            fullname='FF03'),
    Method('FF03A',           fullname='FF03A'),
    Method('FF99SB',          fullname='FF99SB'),
    Method('FF99SBA',         fullname='FF99SBA'),
    Method('AM1FS1',          fullname='AM1FS1'),
    Method('EFP',             fullname='EFP'),
    ]

methods = {}
for item in _tlist:
    methods[item.name] = item

_tlist = [
    Error('pexe',            fullname='pexE'),
    Error('nexe',            fullname='nexE'),
    Error('maxe',            fullname='maxE'),
    Error('mine',            fullname='minE'),
    Error('me',              fullname='ME'),
    Error('mae',             fullname='MAE'),
    Error('rmse',            fullname='rmsE'),
    Error('stde',            fullname='stdE'),
    Error('pexpe',           fullname='pexPE'),
    Error('nexpe',           fullname='nexPE'),
    Error('maxpe',           fullname='maxPE'),
    Error('minpe',           fullname='minPE'),
    Error('mpe',             fullname='MPE'),
    Error('mape',            fullname='MAPE', latex=r"""MA$\%$E"""),  #latex="""MA\%E"""),
    Error('rmspe',           fullname='rmsPE'),
    Error('stdpe',           fullname='stdPE'),
    Error('pexpbe',          fullname='pexPBE'),
    Error('nexpbe',          fullname='nexPBE'),
    Error('maxpbe',          fullname='maxPBE'),
    Error('minpbe',          fullname='minPBE'),
    Error('mpbe',            fullname='MPBE'),
    Error('mapbe',           fullname='MAPBE', latex=r"""MA$\%$BE"""),  #latex="""MA\%BE"""),
    Error('rmspbe',          fullname='rmsPBE'),
    Error('stdpbe',          fullname='stdPBE'),
]
errors = {}
for item in _tlist:
    errors[item.name] = item

#_tlist = [
#    Option('CP',             fullname='CP'),
#    Option('unCP',           fullname='unCP'),
#]
#options = {item.name: item for item in _tlist}
