Source code for psi4.driver.qcdb.molecule

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import os
import hashlib
import collections
from typing import Dict, List, Tuple, Union

import numpy as np

import qcelemental as qcel

import psi4
from .util import parse_dertype
from .libmintsmolecule import *
from .testing import compare_values, compare_integers, compare_molrecs
from .bfs import BFS

qcdbmol = "psi4.driver.qcdb.molecule.Molecule"

[docs]class Molecule(LibmintsMolecule): """Class to store the elements, coordinates, fragmentation pattern, charge, multiplicity of a molecule. Largely replicates psi4's libmints Molecule class, developed by Justin M. Turney and Andy M. Simmonett with incremental improvements by other psi4 developers. Major This class extends `qcdb.LibmintsMolecule` and occasionally `psi4.core.Molecule` itself. """ def __init__(self, molinit=None, dtype=None, geom=None, elea=None, elez=None, elem=None, mass=None, real=None, elbl=None, name=None, units='Angstrom', input_units_to_au=None, fix_com=None, fix_orientation=None, fix_symmetry=None, fragment_separators=None, fragment_charges=None, fragment_multiplicities=None, molecular_charge=None, molecular_multiplicity=None, comment=None, provenance=None, connectivity=None, enable_qm=True, enable_efp=True, missing_enabled_return_qm='none', missing_enabled_return_efp='none', missing_enabled_return='error', tooclose=0.1, zero_ghost_fragments=False, nonphysical=False, mtol=1.e-3, verbose=1): """Initialize Molecule object from LibmintsMolecule""" super(Molecule, self).__init__() if molinit is not None or geom is not None: if isinstance(molinit, dict): molrec = molinit elif isinstance(molinit, str): compound_molrec = qcel.molparse.from_string( molstr=molinit, dtype=dtype, name=name, fix_com=fix_com, fix_orientation=fix_orientation, fix_symmetry=fix_symmetry, return_processed=False, enable_qm=enable_qm, enable_efp=enable_efp, missing_enabled_return_qm=missing_enabled_return_qm, missing_enabled_return_efp=missing_enabled_return_efp, verbose=verbose) molrec = compound_molrec['qm'] elif molinit is None and geom is not None: molrec = qcel.molparse.from_arrays( geom=geom, elea=elea, elez=elez, elem=elem, mass=mass, real=real, elbl=elbl, name=name, units=units, input_units_to_au=input_units_to_au, fix_com=fix_com, fix_orientation=fix_orientation, fix_symmetry=fix_symmetry, fragment_separators=fragment_separators, fragment_charges=fragment_charges, fragment_multiplicities=fragment_multiplicities, molecular_charge=molecular_charge, molecular_multiplicity=molecular_multiplicity, comment=comment, provenance=provenance, connectivity=connectivity, domain='qm', missing_enabled_return=missing_enabled_return, tooclose=tooclose, zero_ghost_fragments=zero_ghost_fragments, nonphysical=nonphysical, mtol=mtol, verbose=verbose) # ok, got the molrec dictionary; now build the thing self._internal_from_dict(molrec, verbose=verbose) # The comment line self.tagline = "" def __str__(self): text = """ ==> qcdb Molecule %s <==\n\n""" % (self.name()) text += """ => %s <=\n\n""" % (self.tagline) text += self.create_psi4_string_from_molecule() return text def __setattr__(self, name, value): """Function to overload setting attributes to allow geometry variable assigment as if member data. """ if 'all_variables' in self.__dict__: if name.upper() in self.__dict__['all_variables']: self.set_variable(name, value) super(Molecule, self).__setattr__(name, value) def __getattr__(self, name): """Function to overload accessing attribute contents to allow retrival of geometry variable values as if member data. """ if 'all_variables' in self.__dict__ and name.upper() in self.__dict__['all_variables']: return self.get_variable(name) else: raise AttributeError @classmethod def init_with_xyz(cls, xyzfilename, no_com=False, no_reorient=False, contentsNotFilename=False): """Pull information from an XYZ file. No fragment info detected. Bohr/Angstrom pulled from first line if available. Charge, multiplicity, tagline pulled from second line if available. Body accepts atom symbol or atom charge in first column. Arguments *no_com* and *no_reorient* can be used to turn off shift and rotation. If *xyzfilename* is a string of the contents of an XYZ file, rather than the name of a file, set *contentsNotFilename* to ``True``. >>> H2O = qcdb.Molecule.init_with_xyz('h2o.xyz') """ raise FeatureDeprecated( """qcdb.Molecule.init_with_xyz. Replace with: qcdb.Molecule.from_string(..., dtype='xyz+')""") @classmethod def init_with_mol2(cls, xyzfilename, no_com=False, no_reorient=False, contentsNotFilename=False): """Pull information from a MOl2 file. No fragment info detected. Bohr/Angstrom pulled from first line if available. Charge, multiplicity, tagline pulled from second line if available. Body accepts atom symbol or atom charge in first column. Arguments *no_com* and *no_reorient* can be used to turn off shift and rotation. If *xyzfilename* is a string of the contents of an XYZ file, rather than the name of a file, set *contentsNotFilename* to ``True``. NOTE: chg/mult NYI >>> H2O = qcdb.Molecule.init_with_mol2('h2o.mol2') """ instance = cls() instance.lock_frame = False instance.PYmove_to_com = not no_com instance.PYfix_orientation = no_reorient if contentsNotFilename: text = xyzfilename.splitlines() else: try: infile = open(xyzfilename, 'r') except IOError: raise ValidationError( """Molecule::init_with_mol2: given filename '%s' does not exist.""" % (xyzfilename)) if os.stat(xyzfilename).st_size == 0: raise ValidationError("""Molecule::init_with_mol2: given filename '%s' is blank.""" % (xyzfilename)) text = infile.readlines() # fixed-width regex ((?=[ ]*-?\d+)[ -\d]{5}) v2000 = re.compile(r'^((?=[ ]*\d+)[ \d]{3})((?=[ ]*\d+)[ \d]{3})(.*)V2000\s*$') vend = re.compile(r'^\s*M\s+END\s*$') NUMBER = "((?:[-+]?\\d*\\.\\d+(?:[DdEe][-+]?\\d+)?)|(?:[-+]?\\d+\\.\\d*(?:[DdEe][-+]?\\d+)?))" xyzM = re.compile( r'^(?:\s*)' + NUMBER + r'(?:\s+)' + NUMBER + r'(?:\s+)' + NUMBER + r'(?:\s+)([A-Z](?:[a-z])?)(?:\s+)(.*)', re.IGNORECASE) ## now charge and multiplicity # $chargem = 0 ; $multm = 1 ; #while (<MOL>) { #if (/CHARGE/) { $chargem = <MOL> ; chop($chargem) ;} #if (/MULTIPLICITY/) { $multm = <MOL> ; chop($multm) } # } # end while charge and multiplicity if not text: raise ValidationError("Molecule::init_with_mol2: file blank") # Try to match header/footer if vend.match(text[-1]): pass else: raise ValidationError("Molecule::init_with_mol2: Malformed file termination\n%s" % (text[-1])) sysname = '_'.join(text[0].strip().split()) comment = text[2].strip() if comment: instance.tagline = sysname + ' ' + comment else: instance.tagline = sysname #instance.tagline = text[0].strip() + ' ' + text[2].strip() fileUnits = 'Angstrom' # defined for MOL #instance.set_molecular_charge(int(xyz2.match(text[1]).group(1))) #instance.set_multiplicity(int(xyz2.match(text[1]).group(2))) if v2000.match(text[3]): fileNatom = int(v2000.match(text[3]).group(1)) fileNbond = int(v2000.match(text[3]).group(2)) else: raise ValidationError("Molecule::init_with_mol2: Malformed fourth line\n%s" % (text[3])) if fileNatom < 1: raise ValidationError("Molecule::init_with_mol2: Malformed Natom\n%s" % (str(fileNatom))) # Next line begins the useful information. for i in range(fileNatom): try: if xyzM.match(text[4 + i]): fileX = float(xyzM.match(text[4 + i]).group(1)) fileY = float(xyzM.match(text[4 + i]).group(2)) fileZ = float(xyzM.match(text[4 + i]).group(3)) fileAtom = xyzM.match(text[4 + i]).group(4).upper() # Check that the atom symbol is valid z = qcel.periodictable.to_Z(fileAtom) # Add it to the molecule. instance.add_atom(z, fileX, fileY, fileZ, fileAtom, qcel.periodictable.to_mass(fileAtom), z) else: raise ValidationError("Molecule::init_with_mol2: Malformed atom information line %d." % (i + 5)) except IndexError: raise ValidationError( "Molecule::init_with_mol2: Expected atom in file at line %d.\n%s" % (i + 5, text[i + 4])) # We need to make 1 fragment with all atoms instance.fragments.append([0, fileNatom - 1]) instance.fragment_types.append('Real') instance.fragment_charges.append(instance.molecular_charge()) instance.fragment_multiplicities.append(instance.multiplicity()) # Set the units properly instance.PYunits = fileUnits if fileUnits == 'Bohr': instance.PYinput_units_to_au = 1.0 elif fileUnits == 'Angstrom': instance.PYinput_units_to_au = 1.0 / qcel.constants.bohr2angstroms instance.update_geometry() return instance def save_string_xyz(self, save_ghosts=True, save_natom=False): """Save a string for a XYZ-style file. >>> H2OH2O.save_string_xyz() 6 -2 3 water_dimer O -1.551007000000 -0.114520000000 0.000000000000 H -1.934259000000 0.762503000000 0.000000000000 H -0.599677000000 0.040712000000 0.000000000000 O 1.350625000000 0.111469000000 0.000000000000 H 1.680398000000 -0.373741000000 -0.758561000000 H 1.680398000000 -0.373741000000 0.758561000000 """ factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms N = self.natom() if not save_ghosts: N = 0 for i in range(self.natom()): if self.Z(i): N += 1 text = '' if save_natom: text += "%d\n" % (N) text += '%d %d %s\n' % (self.molecular_charge(), self.multiplicity(), self.tagline) for i in range(self.natom()): [x, y, z] = self.atoms[i].compute() if save_ghosts or self.Z(i): text += '%2s %17.12f %17.12f %17.12f\n' % ((self.symbol(i) if self.Z(i) else "Gh"), x * factor, y * factor, z * factor) return text def save_xyz(self, filename, save_ghosts=True, save_natom=True): """Save an XYZ file. >>> H2OH2O.save_xyz('h2o.xyz') """ outfile = open(filename, 'w') outfile.write(self.save_string_xyz(save_ghosts, save_natom)) outfile.close() def format_molecule_for_numpy(self, npobj=True): """Returns a NumPy array of the non-dummy atoms of the geometry in Cartesian coordinates in Angstroms with element encoded as atomic number. If *npobj* is False, returns representation of NumPy array. """ factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms self.update_geometry() # TODO fn title is format_mol... but return args not compatible geo = [] for i in range(self.natom()): [x, y, z] = self.atoms[i].compute() geo.append([self.Z(i), x * factor, y * factor, z * factor]) nparr = np.array(geo) return nparr if npobj else np.array_repr(nparr) def format_molecule_for_psi4(self): """Returns string of molecule definition block.""" text = 'molecule mol {\n' for line in self.create_psi4_string_from_molecule().splitlines(): text += ' ' + line + '\n' text += '}\n' return text def format_molecule_for_qchem_old(self, mixedbas=True): """Returns geometry section of input file formatted for Q-Chem. For ghost atoms, prints **Gh** as elemental symbol, with expectation that element identity will be established in mixed basis section. For ghost atoms when *mixedbas* is False, prints @ plus element symbol. prints whole dimer for unCP mono when called dir (as opposed to passing thru str no frag markers """ factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms text = "" text += '$molecule\n' text += '%d %d\n' % (self.molecular_charge(), self.multiplicity()) for i in range(self.natom()): [x, y, z] = self.atoms[i].compute() if mixedbas: text += '%2s ' % (self.symbol(i) if self.Z(i) else "Gh") else: text += '%-3s ' % (('' if self.Z(i) else '@') + self.symbol(i)) text += '%17.12f %17.12f %17.12f\n' % (x * factor, y * factor, z * factor) text += '$end\n\n' # prepare molecule keywords to be set as c-side keywords options = collections.defaultdict(lambda: collections.defaultdict(dict)) #options['QCHEM'['QCHEM_CHARGE']['value'] = self.molecular_charge() #options['QCHEM'['QCHEM_MULTIPLICITY']['value'] = self.multiplicity() options['QCHEM']['QCHEM_INPUT_BOHR']['value'] = False #options['QCHEM']['QCHEM_COORDINATES']['value'] = 'CARTESIAN' #SYM_IGNORE equiv to no_reorient, no_com, symmetry c1 options['QCHEM']['QCHEM_INPUT_BOHR']['clobber'] = True return text, options def format_molecule_for_psi4_xyz(self): """not much examined """ text = "" if self.nallatom(): factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms # append units and any other non-default molecule keywords text += "units Angstrom\n" #text += " units %-s\n" % ("Angstrom" if self.units() == 'Angstrom' else "Bohr") if not self.PYmove_to_com: text += "no_com\n" if self.PYfix_orientation: text += "no_reorient\n" # append atoms and coordentries and fragment separators with charge and multiplicity Pfr = 0 for fr in range(self.nfragments()): if self.fragment_types[fr] == 'Absent' and not self.has_zmatrix(): continue text += "%s%s%d %d\n" % ("" if Pfr == 0 else "--\n", "#" if self.fragment_types[fr] == 'Ghost' or self.fragment_types[fr] == 'Absent' else "", self.fragment_charges[fr], self.fragment_multiplicities[fr]) Pfr += 1 for at in range(self.fragments[fr][0], self.fragments[fr][1] + 1): if self.fragment_types[fr] == 'Absent' or self.fsymbol(at) == "X": pass else: if self.fZ(at): text += "%-8s" % (self.flabel(at)) else: text += "%-8s" % ("Gh(" + self.flabel(at) + ")") [x, y, z] = self.full_atoms[at].compute() text += '%17.12f %17.12f %17.12f\n' % \ (x * factor, y * factor, z * factor) text += "\n" wtext = 'molecule mol {\n' for line in text.splitlines(): wtext += ' ' + line + '\n' wtext += '}\n' return wtext def format_molecule_for_molpro(self): """ """ factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms # TODO keep fix_or? # Jan 2015 turning off fix_or #self.fix_orientation(True) #self.PYmove_to_com = False self.update_geometry() text = "" text += 'angstrom\n' text += 'geometry={\n' dummy = [] for i in range(self.natom()): [x, y, z] = self.atoms[i].compute() text += '%-2s %17.12f %17.12f %17.12f\n' % (self.symbol(i), x * factor, y * factor, z * factor) if not self.Z(i): dummy.append(str(i + 1)) # Molpro atom number is 1-indexed text += '}\n\n' text += 'SET,CHARGE=%d\n' % (self.molecular_charge()) text += 'SET,SPIN=%d\n' % (self.multiplicity() - 1) # Molpro wants (mult-1) if len(dummy) > 0: text += 'dummy,' + ','.join(dummy) + '\n' return text def format_molecule_for_cfour(self): """Function to print Molecule in a form readable by Cfour. """ self.update_geometry() factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms #factor = 1.0 if self.PYunits == 'Bohr' else 1.0/psi_bohr2angstroms text = 'auto-generated by qcdb from molecule %s\n' % (self.tagline) # append atoms and coordentries for i in range(self.natom()): [x, y, z] = self.atoms[i].compute() text += '%-2s %17.12f %17.12f %17.12f\n' % ((self.symbol(i) if self.Z(i) else "GH"), x * factor, y * factor, z * factor) #for fr in range(self.nfragments()): # if self.fragment_types[fr] == 'Absent': # pass # else: # for at in range(self.fragments[fr][0], self.fragments[fr][1] + 1): # [x, y, z] = self.atoms[at].compute() # text += '%-2s %17.12f %17.12f %17.12f\n' % ((self.symbol(at) if self.Z(at) else "GH"), \ # x * factor, y * factor, z * factor) text += '\n' # prepare molecule keywords to be set as c-side keywords options = collections.defaultdict(lambda: collections.defaultdict(dict)) options['CFOUR']['CFOUR_CHARGE']['value'] = self.molecular_charge() options['CFOUR']['CFOUR_MULTIPLICITY']['value'] = self.multiplicity() options['CFOUR']['CFOUR_UNITS']['value'] = 'ANGSTROM' #options['CFOUR']['CFOUR_UNITS']['value'] = 'BOHR' options['CFOUR']['CFOUR_COORDINATES']['value'] = 'CARTESIAN' #options['CFOUR']['CFOUR_SUBGROUP']['value'] = self.symmetry_from_input().upper() #print self.inertia_tensor() #print self.inertial_system() options['CFOUR']['CFOUR_CHARGE']['clobber'] = True options['CFOUR']['CFOUR_MULTIPLICITY']['clobber'] = True options['CFOUR']['CFOUR_UNITS']['clobber'] = True options['CFOUR']['CFOUR_COORDINATES']['clobber'] = True return text, options def format_basis_for_cfour(self, puream): """Function to print the BASIS=SPECIAL block for Cfour according to the active atoms in Molecule. Special short basis names are used by Psi4 libmints GENBAS-writer in accordance with Cfour constraints. """ text = '' cr = 1 for fr in range(self.nfragments()): if self.fragment_types[fr] == 'Absent': pass else: for at in range(self.fragments[fr][0], self.fragments[fr][1] + 1): text += """%s:P4_%d\n""" % (self.symbol(at).upper(), cr) cr += 1 text += '\n' options = collections.defaultdict(lambda: collections.defaultdict(dict)) options['CFOUR']['CFOUR_BASIS']['value'] = 'SPECIAL' options['CFOUR']['CFOUR_SPHERICAL']['value'] = puream options['CFOUR']['CFOUR_BASIS']['clobber'] = True options['CFOUR']['CFOUR_SPHERICAL']['clobber'] = True options['CFOUR']['CFOUR_BASIS']['superclobber'] = True options['CFOUR']['CFOUR_SPHERICAL']['superclobber'] = True return text, options def format_molecule_for_orca(self): """ Format the molecule into an orca xyz format """ options = collections.defaultdict(lambda: collections.defaultdict(dict)) self.update_geometry() factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms text = "" text += '* xyz {} {}\n'.format(self.molecular_charge(), self.multiplicity()) n_frags = self.nfragments() for fr in range(n_frags): if self.fragment_types[fr] == 'Absent': pass else: for at in range(self.fragments[fr][0], self.fragments[fr][1] + 1): if self.fragment_types[fr] == 'Ghost': # TODO: add support for ghost atoms # atom += ':' continue x, y, z = self.atoms[at].compute() atom = self.symbol(at) if n_frags > 1: text += ' {:2s}({:d}) {:> 17.12f} {:> 17.12f} {:> 17.12f}\n'.format( atom, fr + 1, x * factor, y * factor, z * factor) else: text += ' {:2s} {:> 17.12f} {:> 17.12f} {:> 17.12f}\n'.format( atom, x * factor, y * factor, z * factor) text += '*' return text, options def format_molecule_for_qchem(self, mixedbas=True): """Returns geometry section of input file formatted for Q-Chem. For ghost atoms, prints **Gh** as elemental symbol, with expectation that element identity will be established in mixed basis section. For ghost atoms when *mixedbas* is False, prints @ plus element symbol. candidate modeled after psi4_xyz so that absent fragments observed force xyz """ text = "" if self.nallatom(): factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms Pfr = 0 # any general starting notation here <<< text += '$molecule\n' text += '%d %d\n' % (self.molecular_charge(), self.multiplicity()) # >>> for fr in range(self.nfragments()): if self.fragment_types[fr] == 'Absent' and not self.has_zmatrix(): continue # any fragment marker here <<< if self.nactive_fragments() > 1: # this only distinguishes Real frags so Real/Ghost don't get # fragmentation. may need to change text += """--\n""" # >>> # any fragment chgmult here <<< if self.nactive_fragments() > 1: text += """{}{} {}\n""".format('!' if self.fragment_types[fr] in ['Ghost', 'Absent'] else '', self.fragment_charges[fr], self.fragment_multiplicities[fr]) # >>> Pfr += 1 for at in range(self.fragments[fr][0], self.fragments[fr][1] + 1): if self.fragment_types[fr] == 'Absent' or self.fsymbol(at) == "X": pass else: if self.fZ(at): # label for real live atom <<< text += """{:>3s} """.format(self.fsymbol(at)) # >>> else: # label for ghost atom <<< text += """{:>3s} """.format('Gh' if mixedbas else ('@' + self.fsymbol(at))) # >>> [x, y, z] = self.full_atoms[at].compute() # Cartesian coordinates <<< text += """{:>17.12f} {:>17.12f} {:>17.12f}\n""".format(x * factor, y * factor, z * factor) # >>> # any general finishing notation here <<< text += '$end\n\n' # >>> # prepare molecule keywords to be set as c-side keywords options = collections.defaultdict(lambda: collections.defaultdict(dict)) #options['QCHEM'['QCHEM_CHARGE']['value'] = self.molecular_charge() #options['QCHEM'['QCHEM_MULTIPLICITY']['value'] = self.multiplicity() options['QCHEM']['QCHEM_INPUT_BOHR']['value'] = False #options['QCHEM']['QCHEM_COORDINATES']['value'] = 'CARTESIAN' if (not self.PYmove_to_com) or self.PYfix_orientation: options['QCHEM']['QCHEM_SYM_IGNORE']['value'] = True #SYM_IGNORE equiv to no_reorient, no_com, symmetry c1 options['QCHEM']['QCHEM_INPUT_BOHR']['clobber'] = True options['QCHEM']['QCHEM_SYM_IGNORE']['clobber'] = True return text, options def format_molecule_for_cfour_old(self): """Function to print Molecule in a form readable by Cfour. This version works as long as zmat is composed entirely of variables, not internal values, while cartesian is all internal values, no variables. Cutting off this line of development because, with getting molecules after passing through libmints Molecule, all zmats with dummies (Cfour's favorite kind) have already been converted into cartesian. Next step, if this line was pursued would be to shift any zmat internal values to external and any cartesian external values to internal. """ text = '' text += 'auto-generated by qcdb from molecule %s\n' % (self.tagline) ## append units and any other non-default molecule keywords #text += " units %-s\n" % ("Angstrom" if self.units() == 'Angstrom' else "Bohr") #if not self.PYmove_to_com: # text += " no_com\n" #if self.PYfix_orientation: # text += " no_reorient\n" # append atoms and coordentries and fragment separators with charge and multiplicity Pfr = 0 isZMat = False isCart = False for fr in range(self.nfragments()): if self.fragment_types[fr] == 'Absent' and not self.has_zmatrix(): continue # text += "%s %s%d %d\n" % ( # "" if Pfr == 0 else " --\n", # "#" if self.fragment_types[fr] == 'Ghost' or self.fragment_types[fr] == 'Absent' else "", # self.fragment_charges[fr], self.fragment_multiplicities[fr]) Pfr += 1 for at in range(self.fragments[fr][0], self.fragments[fr][1] + 1): if type(self.full_atoms[at]) == ZMatrixEntry: isZMat = True elif type(self.full_atoms[at]) == CartesianEntry: isCart = True if self.fragment_types[fr] == 'Absent': text += "%s" % ("X") elif self.fZ(at) or self.fsymbol(at) == "X": text += "%s" % (self.fsymbol(at)) else: text += "%s" % ("GH") # atom info is lost + self.fsymbol(at) + ")") text += "%s" % (self.full_atoms[at].print_in_input_format_cfour()) text += "\n" # append any coordinate variables if len(self.geometry_variables): for vb, val in self.geometry_variables.items(): text += """%s=%.10f\n""" % (vb, val) text += "\n" # prepare molecule keywords to be set as c-side keywords options = collections.defaultdict(lambda: collections.defaultdict(dict)) options['CFOUR']['CFOUR_CHARGE']['value'] = self.molecular_charge() options['CFOUR']['CFOUR_MULTIPLICITY']['value'] = self.multiplicity() options['CFOUR']['CFOUR_UNITS']['value'] = self.units() if isZMat and not isCart: options['CFOUR']['CFOUR_COORDINATES']['value'] = 'INTERNAL' elif isCart and not isZMat: options['CFOUR']['CFOUR_COORDINATES']['value'] = 'CARTESIAN' else: raise ValidationError("""Strange mix of Cartesian and ZMatrixEntries in molecule unsuitable for Cfour.""") return text, options def format_molecule_for_nwchem(self): """ """ factor = 1.0 if self.PYunits == 'Angstrom' else qcel.constants.bohr2angstroms text = "" text += '%d %d %s\n' % (self.molecular_charge(), self.multiplicity(), self.tagline) for i in range(self.natom()): [x, y, z] = self.atoms[i].compute() text += '%4s %17.12f %17.12f %17.12f\n' % (("" if self.Z(i) else 'Bq') + self.symbol(i), x * factor, y * factor, z * factor) return text pass # if symm print M2OUT "nosym\nnoorient\n"; # print DIOUT "angstrom\ngeometry={\n"; def inertia_tensor(self, masswt=True, zero=ZERO): """Compute inertia tensor. >>> print H2OH2O.inertia_tensor() [[8.704574864178731, -8.828375721817082, 0.0], [-8.828375721817082, 280.82861714077666, 0.0], [0.0, 0.0, 281.249500988553]] """ return self.inertia_tensor_partial(range(self.natom()), masswt, zero) def inertia_tensor_partial(self, part, masswt=True, zero=ZERO): """Compute inertia tensor based on atoms in *part*. """ tensor = [[0, 0, 0], [0, 0, 0], [0, 0, 0]] for i in part: if masswt: # I(alpha, alpha) tensor[0][0] += self.mass(i) * (self.y(i) * self.y(i) + self.z(i) * self.z(i)) tensor[1][1] += self.mass(i) * (self.x(i) * self.x(i) + self.z(i) * self.z(i)) tensor[2][2] += self.mass(i) * (self.x(i) * self.x(i) + self.y(i) * self.y(i)) # I(alpha, beta) tensor[0][1] -= self.mass(i) * self.x(i) * self.y(i) tensor[0][2] -= self.mass(i) * self.x(i) * self.z(i) tensor[1][2] -= self.mass(i) * self.y(i) * self.z(i) else: # I(alpha, alpha) tensor[0][0] += self.y(i) * self.y(i) + self.z(i) * self.z(i) tensor[1][1] += self.x(i) * self.x(i) + self.z(i) * self.z(i) tensor[2][2] += self.x(i) * self.x(i) + self.y(i) * self.y(i) # I(alpha, beta) tensor[0][1] -= self.x(i) * self.y(i) tensor[0][2] -= self.x(i) * self.z(i) tensor[1][2] -= self.y(i) * self.z(i) # mirror tensor[1][0] = tensor[0][1] tensor[2][0] = tensor[0][2] tensor[2][1] = tensor[1][2] # Check the elements for zero and make them a hard zero. for i in range(3): for j in range(3): if math.fabs(tensor[i][j]) < zero: tensor[i][j] = 0.0 return tensor def inertial_system_partial(self, part, masswt=True, zero=ZERO): """Solve inertial system based on atoms in *part*""" return diagonalize3x3symmat(self.inertia_tensor_partial(part, masswt, zero)) def inertial_system(self, masswt=True, zero=ZERO): """Solve inertial system""" return diagonalize3x3symmat(self.inertia_tensor(masswt, zero)) def print_ring_planes(self, entity1, entity2, entity3=None, entity4=None): """(reals only, 1-indexed) """ pass # TODO allow handle lines text = "" summ = [] #for entity in [entity1, entity2, entity3, entity4]: for item in [entity1, entity2]: text += """\n ==> Entity %s <==\n\n""" % (item) # convert plain atoms into list and move from 1-indexed to 0-indexed entity = [] try: for idx in item: entity.append(idx - 1) except TypeError: entity = [item - 1] if len(entity) == 1: dim = 'point' elif len(entity) == 2: dim = 'line' else: dim = 'plane' # compute centroid cent = [0.0, 0.0, 0.0] for at in entity: cent = add(cent, self.xyz(at)) cent = scale(cent, 1.0 / len(entity)) text += ' Centroid: %14.8f %14.8f %14.8f [Angstrom]\n' % \ (cent[0] * qcel.constants.bohr2angstroms, cent[1] * qcel.constants.bohr2angstroms, cent[2] * qcel.constants.bohr2angstroms) text += ' Centroid: %14.8f %14.8f %14.8f [Bohr]\n' % \ (cent[0], cent[1], cent[2]) if dim == 'point': summ.append({'dim': dim, 'geo': cent, 'cent': cent}) # TODO: figure out if should be using mass-weighted self.translate(scale(cent, -1)) evals, evecs = self.inertial_system_partial(entity, masswt=False) midx = evals.index(max(evals)) text += ' Normal Vector: %14.8f %14.8f %14.8f [unit]\n' % \ (evecs[0][midx], evecs[1][midx], evecs[2][midx]) text += ' Normal Vector: %14.8f %14.8f %14.8f [unit]\n' % \ (evecs[0][midx] + cent[0], evecs[1][midx] + cent[1], evecs[2][midx] + cent[2]) xplane = [evecs[0][midx], evecs[1][midx], evecs[2][midx], -1.0 * (evecs[0][midx] * cent[0] + evecs[1][midx] * cent[1] + evecs[2][midx] * cent[2])] text += ' Eqn. of Plane: %14.8f %14.8f %14.8f %14.8f [Ai + Bj + Ck + D = 0]\n' % \ (xplane[0], xplane[1], xplane[2], xplane[3]) dtemp = math.sqrt(evecs[0][midx] * evecs[0][midx] + evecs[1][midx] * evecs[1][midx] + evecs[2][midx] * evecs[2][midx]) hessplane = [evecs[0][midx] / dtemp, evecs[1][midx] / dtemp, evecs[2][midx] / dtemp, xplane[3] / dtemp] hessplane2 = [xplane[0] / dtemp, xplane[1] / dtemp, xplane[2] / dtemp, xplane[3] / dtemp] text += ' Eqn. of Plane: %14.8f %14.8f %14.8f %14.8f [Ai + Bj + Ck + D = 0] H\n' % \ (hessplane[0], hessplane[1], hessplane[2], hessplane[3]) text += ' Eqn. of Plane: %14.8f %14.8f %14.8f %14.8f [Ai + Bj + Ck + D = 0] H2\n' % \ (hessplane2[0], hessplane2[1], hessplane2[2], hessplane2[3]) self.translate(cent) if dim == 'plane': summ.append({'dim': dim, 'geo': xplane, 'cent': cent}) #print summ text += """\n ==> 1 (%s) vs. 2 (%s) <==\n\n""" % (summ[0]['dim'], summ[1]['dim']) #if summ[0]['dim'] == 'plane' and summ[1]['dim'] == 'point': # cent = summ[1]['geo'] # plane = summ[0]['geo'] # print cent, plane # # D = math.fabs(plane[0] * cent[0] + plane[1] * cent[1] + plane[2] * cent[2] + plane[3]) / \ # math.sqrt(plane[0] * plane[0] + plane[1] * plane[1] + plane[2] * plane[2]) # text += ' Pt to Plane: %14.8f [Angstrom]\n' % (D * psi_bohr2angstroms) #if summ[0]['dim'] == 'plane' and summ[1]['dim'] == 'plane': if summ[0]['dim'] == 'plane' and (summ[1]['dim'] == 'plane' or summ[1]['dim'] == 'point'): cent1 = summ[0]['cent'] cent2 = summ[1]['cent'] plane1 = summ[0]['geo'] #plane2 = summ[1]['geo'] distCC = distance(cent1, cent2) text += ' Distance from Center of %s to Center of %s: %14.8f [Angstrom]\n' % \ ('2', '1', distCC * qcel.constants.bohr2angstroms) distCP = math.fabs(plane1[0] * cent2[0] + plane1[1] * cent2[1] + plane1[2] * cent2[2] + plane1[3]) # distCP expression has a denominator that's one since plane constructed from unit vector text += ' Distance from Center of %s to Plane of %s: %14.8f [Angstrom]\n' % \ ('2', '1', distCP * qcel.constants.bohr2angstroms) distCPC = math.sqrt(distCC * distCC - distCP * distCP) text += ' Distance from Center of %s to Center of %s along Plane of %s: %14.8f [Angstrom]\n' % \ ('2', '1', '1', distCPC * qcel.constants.bohr2angstroms) print(text) # text = " Interatomic Distances (Angstroms)\n\n" # for i in range(self.natom()): # for j in range(i + 1, self.natom()): # eij = sub(self.xyz(j), self.xyz(i)) # dist = norm(eij) * psi_bohr2angstroms # text += " Distance %d to %d %-8.3lf\n" % (i + 1, j + 1, dist) # text += "\n\n" # return text def rotor_type(self, tol=FULL_PG_TOL): """Returns the rotor type. >>> H2OH2O.rotor_type() RT_ASYMMETRIC_TOP """ evals, evecs = diagonalize3x3symmat(self.inertia_tensor()) evals = sorted(evals) rot_const = [ 1.0 / evals[0] if evals[0] > 1.0e-6 else 0.0, 1.0 / evals[1] if evals[1] > 1.0e-6 else 0.0, 1.0 / evals[2] if evals[2] > 1.0e-6 else 0.0 ] # Determine degeneracy of rotational constants. degen = 0 for i in range(2): for j in range(i + 1, 3): if degen >= 2: continue rabs = math.fabs(rot_const[i] - rot_const[j]) tmp = rot_const[i] if rot_const[i] > rot_const[j] else rot_const[j] if rabs > ZERO: rel = rabs / tmp else: rel = 0.0 if rel < tol: degen += 1 #print "\tDegeneracy is %d\n" % (degen) # Determine rotor type if self.natom() == 1: rotor_type = 'RT_ATOM' elif rot_const[0] == 0.0: rotor_type = 'RT_LINEAR' # 0 < IB == IC inf > B == C elif degen == 2: rotor_type = 'RT_SPHERICAL_TOP' # IA == IB == IC A == B == C elif degen == 1: if (rot_const[1] - rot_const[2]) < 1.0e-6: rotor_type = 'RT_PROLATE_SYMMETRIC_TOP' # IA < IB == IC A > B == C elif (rot_const[0] - rot_const[1]) < 1.0e-6: rotor_type = 'RT_OBLATE_SYMMETRIC_TOP' # IA == IB < IC A == B > C else: rotor_type = 'RT_ASYMMETRIC_TOP' # IA < IB < IC A > B > C return rotor_type def center_of_charge(self): """Computes center of charge of molecule (does not translate molecule). >>> H2OH2O.center_of_charge() [-0.073339893272065401, 0.002959783555632145, 0.0] """ ret = [0.0, 0.0, 0.0] total_c = 0.0 for at in range(self.natom()): c = self.charge(at) ret = add(ret, scale(self.xyz(at), c)) total_c += c ret = scale(ret, 1.0 / total_c) return ret def move_to_coc(self): """Moves molecule to center of charge """ coc = scale(self.center_of_charge(), -1.0) self.translate(coc) def rotational_symmetry_number(self): """Number of unique orientations of the rigid molecule that only interchange identical atoms. Notes ----- Source http://cccbdb.nist.gov/thermo.asp (search "symmetry number") """ pg = self.get_full_point_group() pg = self.full_point_group_with_n() if pg in ['ATOM', 'C1', 'Ci', 'Cs', 'C_inf_v']: sigma = 1 elif pg == 'D_inf_h': sigma = 2 elif pg in ['T', 'Td']: sigma = 12 elif pg == 'Oh': sigma = 24 elif pg == 'Ih': sigma = 60 elif pg in ['Cn', 'Cnv', 'Cnh']: sigma = self.full_pg_n() elif pg in ['Dn', 'Dnd', 'Dnh']: sigma = 2 * self.full_pg_n() elif pg == 'Sn': sigma = self.full_pg_n() / 2 else: raise ValidationError("Can't ID full symmetry group: " + pg) return sigma def axis_representation(self, zero=1e-8): """Molecule vs. laboratory frame representation (e.g., IR or IIIL). Parameters ---------- zero : float, optional Screen for inertial tensor elements Returns ------- str Representation code IR, IIR, IIIR, IL, IIL, IIIL. When molecule not in inertial frame, string is prefixed by "~". Notes ----- Not carefully handling degenerate inertial elements. """ it = self.inertia_tensor(zero=zero) Iidx = np.argsort(np.diagonal(it)) if np.array_equal(Iidx, np.asarray([1, 2, 0])): ar = 'IR' elif np.array_equal(Iidx, np.asarray([2, 0, 1])): ar = 'IIR' elif np.array_equal(Iidx, np.asarray([0, 1, 2])): ar = 'IIIR' elif np.array_equal(Iidx, np.asarray([2, 1, 0])): ar = 'IL' elif np.array_equal(Iidx, np.asarray([0, 2, 1])): ar = 'IIL' elif np.array_equal(Iidx, np.asarray([1, 0, 2])): ar = 'IIIL' # if inertial tensor has non-zero off-diagonals, this whole classification is iffy if np.count_nonzero(it - np.diag(np.diagonal(it))): ar = '~' + ar return ar
[docs] def to_arrays(self, dummy: bool = False, ghost_as_dummy: bool = False) -> Tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray]: """Exports coordinate info into NumPy arrays. Parameters ---------- dummy Whether or not to include dummy atoms in returned arrays. ghost_as_dummy Whether or not to treat ghost atoms as dummies. Returns ------- geom, mass, elem, elez, uniq : numpy.ndarray, numpy.ndarray, numpy.ndarray, numpy.ndarray, numpy.ndarray (nat, 3) geometry [a0]. (nat,) mass [u]. (nat,) element symbol. (nat,) atomic number. (nat,) hash of element symbol and mass. Note that coordinate, orientation, and element information is preserved but fragmentation, chgmult, and dummy/ghost is lost. Usage ----- geom, mass, elem, elez, uniq = molinstance.to_arrays() """ self.update_geometry() if dummy: if isinstance(self, Molecule): # normal qcdb.Molecule geom = self.full_geometry(np_out=True) else: # psi4.core.Molecule geom = np.array(self.full_geometry()) mass = np.asarray( [(0. if (ghost_as_dummy and self.fZ(at) == 0) else self.fmass(at)) for at in range(self.nallatom())]) elem = np.asarray( ['X' if (ghost_as_dummy and self.fZ(at) == 0) else self.fsymbol(at) for at in range(self.nallatom())]) elez = np.asarray( [0 if (ghost_as_dummy and self.fZ(at) == 0) else self.fZ(at) for at in range(self.nallatom())]) uniq = np.asarray([ hashlib.sha1((str(elem[at]) + str(mass[at])).encode('utf-8')).hexdigest() for at in range(self.nallatom()) ]) else: if isinstance(self, Molecule): # normal qcdb.Molecule geom = self.geometry(np_out=True) else: # psi4.core.Molecule geom = np.array(self.geometry()) mass = np.asarray([self.mass(at) for at in range(self.natom())]) elem = np.asarray([self.symbol(at) for at in range(self.natom())]) elez = np.asarray([self.Z(at) for at in range(self.natom())]) uniq = np.asarray([ hashlib.sha1((str(elem[at]) + str(mass[at])).encode('utf-8')).hexdigest() for at in range(self.natom()) ]) return geom, mass, elem, elez, uniq
@staticmethod def from_string(molstr, dtype=None, name=None, fix_com=None, fix_orientation=None, fix_symmetry=None, return_dict=False, enable_qm=True, enable_efp=True, missing_enabled_return_qm='none', missing_enabled_return_efp='none', verbose=1): molrec = qcel.molparse.from_string( molstr=molstr, dtype=dtype, name=name, fix_com=fix_com, fix_orientation=fix_orientation, fix_symmetry=fix_symmetry, return_processed=False, enable_qm=enable_qm, enable_efp=enable_efp, missing_enabled_return_qm=missing_enabled_return_qm, missing_enabled_return_efp=missing_enabled_return_efp, verbose=verbose) if return_dict: return Molecule.from_dict(molrec['qm']), molrec else: return Molecule.from_dict(molrec['qm']) @staticmethod def from_arrays(geom=None, elea=None, elez=None, elem=None, mass=None, real=None, elbl=None, name=None, units='Angstrom', input_units_to_au=None, fix_com=False, fix_orientation=False, fix_symmetry=None, fragment_separators=None, fragment_charges=None, fragment_multiplicities=None, molecular_charge=None, molecular_multiplicity=None, comment=None, provenance=None, connectivity=None, missing_enabled_return='error', tooclose=0.1, zero_ghost_fragments=False, nonphysical=False, mtol=1.e-3, verbose=1, return_dict=False): """Construct Molecule from unvalidated arrays and variables. Light wrapper around :py:func:`~qcelemental.molparse.from_arrays` that is a full-featured constructor to dictionary representa- tion of Molecule. This follows one step further to return Molecule instance. Parameters ---------- See :py:func:`~qcelemental.molparse.from_arrays`. return_dict : bool, optional Additionally return Molecule dictionary intermediate. Returns ------- mol : :py:class:`~qcdb.Molecule` molrec : dict, optional Dictionary representation of instance. Only provided if `return_dict` is True. """ molrec = qcel.molparse.from_arrays( geom=geom, elea=elea, elez=elez, elem=elem, mass=mass, real=real, elbl=elbl, name=name, units=units, input_units_to_au=input_units_to_au, fix_com=fix_com, fix_orientation=fix_orientation, fix_symmetry=fix_symmetry, fragment_separators=fragment_separators, fragment_charges=fragment_charges, fragment_multiplicities=fragment_multiplicities, molecular_charge=molecular_charge, molecular_multiplicity=molecular_multiplicity, comment=comment, provenance=provenance, connectivity=connectivity, domain='qm', missing_enabled_return=missing_enabled_return, tooclose=tooclose, zero_ghost_fragments=zero_ghost_fragments, nonphysical=nonphysical, mtol=mtol, verbose=verbose) if return_dict: return Molecule.from_dict(molrec), molrec else: return Molecule.from_dict(molrec)
[docs] def to_string(self, dtype, units=None, atom_format=None, ghost_format=None, width=17, prec=12): """Format a string representation of QM molecule.""" molrec = self.to_dict(np_out=True) # flip zeros molrec['geom'][np.abs(molrec['geom']) < 5**(-(prec))] = 0 smol = qcel.molparse.to_string( molrec, dtype=dtype, units=units, atom_format=atom_format, ghost_format=ghost_format, width=width, prec=prec) return smol
[docs] def run_dftd3(self, func: str = None, dashlvl: str = None, dashparam: Dict = None, dertype: Union[int, str] = None, verbose: int = 1): """Compute dispersion correction via Grimme's DFTD3 program. Parameters ---------- func Name of functional (func only, func & disp, or disp only) for which to compute dispersion (e.g., blyp, BLYP-D2, blyp-d3bj, blyp-d3(bj), hf+d). Any or all parameters initialized from `dashcoeff[dashlvl][func]` can be overwritten via `dashparam`. dashlvl Name of dispersion correction to be applied (e.g., d, D2, d3(bj), das2010). Must be key in `dashcoeff` or "alias" or "formal" to run. dashparam Values for the same keys as `dashcoeff[dashlvl]['default']` used to override any or all values initialized by `func`. Extra parameters will error. dertype Maximum derivative level at which to run DFTD3. For large molecules, energy-only calculations can be significantly more efficient. Influences return values, see below. verbose Amount of printing. Returns ------- energy : float When `dertype=0`, energy [Eh]. gradient : ndarray When `dertype=1`, (nat, 3) gradient [Eh/a0]. (energy, gradient) : tuple of float and ndarray When `dertype=None`, both energy [Eh] and (nat, 3) gradient [Eh/a0]. """ import qcengine as qcng if dertype is None: derint, derdriver = -1, 'gradient' else: derint, derdriver = parse_dertype(dertype, max_derivative=1) resinp = { 'molecule': self.to_schema(dtype=2), 'driver': derdriver, 'model': { 'method': func, 'basis': '(auto)', }, 'keywords': { 'verbose': verbose, }, } if dashlvl: resinp['keywords']['level_hint'] = dashlvl if dashparam: resinp['keywords']['params_tweaks'] = dashparam jobrec = qcng.compute(resinp, 'dftd3', raise_error=True) jobrec = jobrec.dict() # hack as not checking type GRAD for k, qca in jobrec['extras']['qcvars'].items(): if isinstance(qca, (list, np.ndarray)): jobrec['extras']['qcvars'][k] = np.array(qca).reshape(-1, 3) if isinstance(self, Molecule): pass else: from psi4 import core for k, qca in jobrec['extras']['qcvars'].items(): if not isinstance(qca, (list, np.ndarray)): core.set_variable(k, float(qca)) if derint == -1: return (float(jobrec['extras']['qcvars']['DISPERSION CORRECTION ENERGY']), jobrec['extras']['qcvars']['DISPERSION CORRECTION GRADIENT']) elif derint == 0: return float(jobrec['extras']['qcvars']['DISPERSION CORRECTION ENERGY']) elif derint == 1: return jobrec['extras']['qcvars']['DISPERSION CORRECTION GRADIENT']
[docs] def run_dftd4(self, func=None, dashlvl=None, dashparam=None, dertype=None, verbose=1): """Compute dispersion correction via Grimme's DFTD4 program. Parameters ---------- func : str, optional Name of functional (func only, func & disp, or disp only) for which to compute dispersion (e.g., blyp, BLYP-D2, blyp-d3bj, blyp-d3(bj), hf+d). Unlike run_dftd3, ``func`` overwrites any parameter initialized via `dashparam`. dashlvl : str, optional Name of dispersion correction to be applied (e.g., d, D2, d3(bj), das2010). Must be key in `dashcoeff` or "alias" or "formal" to run. dashparam : dict, optional Values for the same keys as `dashcoeff[dashlvl]['default']` used to provide custom values. Unlike run_dftd3, will not have effect if `func` given. Must provide all parameters. Extra parameters will error. dertype : int or str, optional Maximum derivative level at which to run DFTD3. For large molecules, energy-only calculations can be significantly more efficient. Influences return values, see below. verbose : int, optional Amount of printing. Returns ------- energy : float When `dertype=0`, energy [Eh]. gradient : ndarray When `dertype=1`, (nat, 3) gradient [Eh/a0]. (energy, gradient) : tuple of float and ndarray When `dertype=None`, both energy [Eh] and (nat, 3) gradient [Eh/a0]. Notes ----- This function wraps the QCEngine dftd4 harness which wraps the internal DFTD4 Python API. As such, the upstream convention of `func` trumping `dashparam` holds, rather than the :py:func:`run_dftd3` behavior of `dashparam` extending or overriding `func`. """ import qcengine as qcng if dertype is None: derint, derdriver = -1, 'gradient' else: derint, derdriver = parse_dertype(dertype, max_derivative=1) resinp = { 'molecule': self.to_schema(dtype=2), 'driver': derdriver, 'model': { 'method': func, 'basis': '(auto)', }, 'keywords': { 'verbose': verbose, }, } if dashlvl: resinp['keywords']['level_hint'] = dashlvl if dashparam: resinp['keywords']['params_tweaks'] = dashparam jobrec = qcng.compute(resinp, 'dftd4', raise_error=True) jobrec = jobrec.dict() # hack as not checking type GRAD for k, qca in jobrec['extras']['qcvars'].items(): if isinstance(qca, (list, np.ndarray)): jobrec['extras']['qcvars'][k] = np.array(qca).reshape(-1, 3) if isinstance(self, Molecule): pass else: from psi4 import core for k, qca in jobrec['extras']['qcvars'].items(): if not isinstance(qca, (list, np.ndarray)): core.set_variable(k, float(qca)) if derint == -1: return (float(jobrec['extras']['qcvars']['DISPERSION CORRECTION ENERGY']), jobrec['extras']['qcvars']['DISPERSION CORRECTION GRADIENT']) elif derint == 0: return float(jobrec['extras']['qcvars']['DISPERSION CORRECTION ENERGY']) elif derint == 1: return jobrec['extras']['qcvars']['DISPERSION CORRECTION GRADIENT']
[docs] def run_gcp(self, func: str = None, dertype: Union[int, str] = None, verbose: int = 1): """Compute geometrical BSSE correction via Grimme's GCP program. Function to call Grimme's GCP program https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/gcp/gcp to compute an a posteriori geometrical BSSE correction to *self* for several HF, generic DFT, and specific HF-3c and PBEh-3c method/basis combinations, *func*. Returns energy if *dertype* is 0, gradient if *dertype* is 1, else tuple of energy and gradient if *dertype* unspecified. The gcp executable must be independently compiled and found in :envvar:`PATH` or :envvar:`PSIPATH`. *self* may be either a qcdb.Molecule (sensibly) or a psi4.Molecule (works b/c psi4.Molecule has been extended by this method py-side and only public interface fns used) or a string that can be instantiated into a qcdb.Molecule. Parameters ---------- func : str, optional Name of method/basis combination or composite method for which to compute the correction (e.g., HF/cc-pVDZ, DFT/def2-SVP, HF3c, PBEh3c). dertype : int or str, optional Maximum derivative level at which to run GCP. For large molecules, energy-only calculations can be significantly more efficient. Influences return values, see below. verbose : int, optional Amount of printing. Unused at present. Returns ------- energy : float When `dertype=0`, energy [Eh]. gradient : ndarray When `dertype=1`, (nat, 3) gradient [Eh/a0]. (energy, gradient) : tuple of float and ndarray When `dertype=None`, both energy [Eh] and (nat, 3) gradient [Eh/a0]. """ import qcengine as qcng if dertype is None: derint, derdriver = -1, 'gradient' else: derint, derdriver = parse_dertype(dertype, max_derivative=1) resinp = { 'molecule': self.to_schema(dtype=2), 'driver': derdriver, 'model': { 'method': func, 'basis': '(auto)', }, 'keywords': { 'verbose': verbose, }, } jobrec = qcng.compute(resinp, 'gcp', raise_error=True) jobrec = jobrec.dict() # hack (instead of checking dertype GRAD) to collect `(nat, 3)` ndarray of gradient if present for variable_name, qcv in jobrec['extras']['qcvars'].items(): if isinstance(qcv, (list, np.ndarray)): jobrec['extras']['qcvars'][variable_name] = np.array(qcv).reshape(-1, 3) if isinstance(self, Molecule): pass else: from psi4 import core for variable_name, qcv in jobrec['extras']['qcvars'].items(): if not isinstance(qcv, (list, np.ndarray)): core.set_variable(variable_name, float(qcv)) if derint == -1: return (float(jobrec['extras']['qcvars']['GCP CORRECTION ENERGY']), jobrec['extras']['qcvars']['GCP CORRECTION GRADIENT']) elif derint == 0: return float(jobrec['extras']['qcvars']['GCP CORRECTION ENERGY']) elif derint == 1: return jobrec['extras']['qcvars']['GCP CORRECTION GRADIENT']
@staticmethod def from_schema(molschema, return_dict=False, verbose=1): """Construct Molecule from non-Psi4 schema. Light wrapper around :py:func:`~qcdb.Molecule.from_arrays`. Parameters ---------- molschema : dict Dictionary form of Molecule following known schema. return_dict : bool, optional Additionally return Molecule dictionary intermediate. verbose : int, optional Amount of printing. Returns ------- mol : :py:class:`~qcdb.Molecule` molrec : dict, optional Dictionary representation of instance. Only provided if `return_dict` is True. """ molrec = qcel.molparse.from_schema(molschema, verbose=verbose) if return_dict: return Molecule.from_dict(molrec), molrec else: return Molecule.from_dict(molrec)
[docs] def to_schema(self, dtype, units='Bohr'): """Serializes instance into dictionary according to schema `dtype`.""" molrec = self.to_dict(np_out=True) schmol = qcel.molparse.to_schema(molrec, dtype=dtype, units=units) return schmol
[docs] def to_dict(self, force_c1=False, force_units=False, np_out=True): """Serializes instance into Molecule dictionary.""" self.update_geometry() molrec = {} if self.name() not in ['', 'default']: molrec['name'] = self.name() if self.comment() not in ['', 'default']: molrec['comment'] = self.comment() # qcdb does not add prov, so rely upon all qcdb.Mol creation happening in molparse for this to return valid value (not []) molrec['provenance'] = copy.deepcopy(self.provenance()) if self.connectivity() != []: molrec['connectivity'] = copy.deepcopy(self.connectivity()) if force_units == 'Bohr': molrec['units'] = 'Bohr' elif force_units == 'Angstrom': molrec['units'] = 'Angstrom' else: units = self.units() molrec['units'] = units if units == 'Angstrom' and abs(self.input_units_to_au() * qcel.constants.bohr2angstroms - 1.) > 1.e-6: molrec['input_units_to_au'] = self.input_units_to_au() molrec['fix_com'] = self.com_fixed() molrec['fix_orientation'] = self.orientation_fixed() if force_c1: molrec['fix_symmetry'] = 'c1' elif self.symmetry_from_input(): molrec['fix_symmetry'] = self.symmetry_from_input() # if self.has_zmatrix: # moldict['zmat'] = self.zmat # TODO zmat, geometry_variables nat = self.natom() geom = np.array(self.geometry()) # [a0] if molrec['units'] == 'Angstrom': geom *= qcel.constants.bohr2angstroms #self.input_units_to_au() molrec['geom'] = geom.reshape((-1)) molrec['elea'] = np.array([self.mass_number(at) for at in range(nat)]) molrec['elez'] = np.array([qcel.periodictable.to_Z(self.symbol(at)) for at in range(nat)]) molrec['elem'] = np.array([self.symbol(at).capitalize() for at in range(nat)]) molrec['mass'] = np.array([self.mass(at) for at in range(nat)]) molrec['real'] = np.array([bool(self.Z(at)) for at in range(nat)]) molrec['elbl'] = np.array([self.label(at)[len(self.symbol(at)):].lower() for at in range(nat)]) fragments = [x[:] for x in self.get_fragments()] fragment_charges = [float(f) for f in self.get_fragment_charges()] fragment_multiplicities = [m for m in self.get_fragment_multiplicities()] # do trimming not performed in Molecule class b/c fragment_* member data never directly exposed for ifr, fr in reversed(list(enumerate(self.get_fragment_types()))): if fr == 'Ghost': fragment_charges[ifr] = 0. fragment_multiplicities[ifr] = 1 elif fr == 'Absent': del fragment_charges[ifr] del fragment_multiplicities[ifr] # readjust atom indices for subsequent fragments renum = fragments[ifr][0] for iffr, ffr in enumerate(fragments): if iffr <= ifr: continue lenfr = ffr[1] - ffr[0] fragments[iffr] = [renum, renum + lenfr] renum += lenfr del fragments[ifr] molrec['fragment_separators'] = [int(f[0]) for f in fragments[1:]] # np.int --> int molrec['fragment_charges'] = fragment_charges molrec['fragment_multiplicities'] = fragment_multiplicities molrec['molecular_charge'] = float(self.molecular_charge()) molrec['molecular_multiplicity'] = self.multiplicity() # * mass number (elea) untouched by qcdb.Molecule/psi4.core.Molecule and # likely to be array of -1s, so let from_arrays fill in the values and # (1) don't complain about the difference and # (2) return the from_arrays filled-in values # * from.arrays is expecting speclabel "Co_userlbl" for elbl, but we're # sending "_userlbl", hence speclabel=False # * from.arrays sets difference provenance than input mol forgive = ['elea', 'provenance'] # * from_arrays and comparison lines below are quite unnecessary to # to_dict, but is included as a check. in practice, only fills in mass # numbers and heals user chgmult. try: validated_molrec = qcel.molparse.from_arrays(speclabel=False, verbose=0, domain='qm', **molrec) except qcel.ValidationError as err: # * this can legitimately happen if total chg or mult has been set # independently b/c fragment chg/mult not reset. so try again. print( """Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning.""" ) molrec['fragment_charges'] = [None] * len(fragments) molrec['fragment_multiplicities'] = [None] * len(fragments) validated_molrec = qcel.molparse.from_arrays(speclabel=False, nonphysical=True, verbose=0, domain='qm', **molrec) forgive.append('fragment_charges') forgive.append('fragment_multiplicities') compare_molrecs(validated_molrec, molrec, 'to_dict', atol=1.e-6, forgive=forgive, verbose=0) # from_arrays overwrites provenance validated_molrec['provenance'] = copy.deepcopy(molrec['provenance']) if not np_out: validated_molrec = qcel.util.unnp(validated_molrec) return validated_molrec
@classmethod def from_dict(cls, molrec, verbose=1): mol = cls() mol._internal_from_dict(molrec=molrec, verbose=verbose) return mol def _internal_from_dict(self, molrec, verbose=1): """Constructs instance from fully validated and defaulted dictionary `molrec`.""" # Compromises for qcdb.Molecule # * molecular_charge is int, not float # * fragment_charges are int, not float self.lock_frame = False if 'name' in molrec: self.set_name(molrec['name']) if 'comment' in molrec: self.set_comment(molrec['comment']) self.set_provenance(copy.deepcopy(molrec['provenance'])) if 'connectivity' in molrec: self.set_connectivity(copy.deepcopy(molrec['connectivity'])) self.set_units(molrec['units']) if 'input_units_to_au' in molrec: self.set_input_units_to_au(molrec['input_units_to_au']) if 'geom_unsettled' in molrec: nat = len(molrec['geom_unsettled']) unsettled = True for iat in range(nat): entry = molrec['geom_unsettled'][iat] label = molrec['elem'][iat] + molrec['elbl'][iat] Z = molrec['elez'][iat] * int(molrec['real'][iat]) self.add_unsettled_atom(Z, entry, molrec['elem'][iat], molrec['mass'][iat], Z, label, molrec['elea'][iat]) for var in molrec['variables']: self.set_geometry_variable(var[0], var[1]) else: geom = np.array(molrec['geom']).reshape((-1, 3)) nat = geom.shape[0] unsettled = False for iat in range(nat): x, y, z = geom[iat] label = molrec['elem'][iat] + molrec['elbl'][iat] Z = molrec['elez'][iat] * int(molrec['real'][iat]) self.add_atom(Z, x, y, z, molrec['elem'][iat], molrec['mass'][iat], Z, label, molrec['elea'][iat]) # TODO charge and 2nd elez site # TODO real back to type Ghost? # apparently py- and c- sides settled on a diff convention of 2nd of pair in fragments_ fragment_separators = np.array(molrec['fragment_separators'], dtype=int) fragment_separators = np.insert(fragment_separators, 0, 0) fragment_separators = np.append(fragment_separators, nat) fragments = [[fragment_separators[ifr], fr - 1] for ifr, fr in enumerate(fragment_separators[1:])] self.set_fragment_pattern(fragments, ['Real'] * len(fragments), [int(f) for f in molrec['fragment_charges']], molrec['fragment_multiplicities']) self.set_molecular_charge(int(molrec['molecular_charge'])) self.set_multiplicity(molrec['molecular_multiplicity']) self.fix_com(molrec['fix_com']) self.fix_orientation(molrec['fix_orientation']) if 'fix_symmetry' in molrec: # Save the user-specified symmetry, but don't set it as the point group # That step occurs in update_geometry, after the atoms are added self.PYsymmetry_from_input = molrec['fix_symmetry'].lower() ## hack to prevent update_geometry termination upon no atoms #if nat == 0: # self.set_lock_frame(True) if not unsettled: self.update_geometry()
[docs] def BFS(self, seed_atoms: List = None, bond_threshold: float = 1.20, return_arrays: bool = False, return_molecules: bool = False, return_molecule: bool = False): """Detect fragments among real atoms through a breadth-first search (BFS) algorithm. Parameters ---------- self : qcdb.Molecule or psi4.core.Molecule seed_atoms List of lists of atoms (0-indexed) belonging to independent fragments. Useful to prompt algorithm or to define intramolecular fragments through border atoms. Example: `[[1, 0], [2]]` bond_threshold Factor beyond average of covalent radii to determine bond cutoff. return_arrays If `True`, also return fragments as list of arrays. return_molecules If True, also return fragments as list of Molecules. return_molecule If True, also return one big Molecule with fragmentation encoded. Returns ------- bfs_map : list of lists Array of atom indices (0-indexed) of detected fragments. bfs_arrays : tuple of lists of ndarray, optional geom, mass, elem info per-fragment. Only provided if `return_arrays` is True. bfs_molecules : list of qcdb.Molecule or psi4.core.Molecule, optional List of molecules, each built from one fragment. Center and orientation of fragments is fixed so orientation info from `self` is not lost. Loses chgmult and ghost/dummy info from `self` and contains default chgmult. Only provided if `return_molecules` is True. Returned are of same type as `self`. bfs_molecule : qcdb.Molecule or psi4.core.Molecule, optional Single molecule with same number of real atoms as `self` with atoms reordered into adjacent fragments and fragment markers inserted. Loses ghost/dummy info from `self`; keeps total charge but not total mult. Only provided if `return_molecule` is True. Returned is of same type as `self`. Authors ------- Original code from Michael S. Marshall, linear-scaling algorithm from Trent M. Parker, revamped by Lori A. Burns Notes ----- Relies upon van der Waals radii and so faulty for close (especially hydrogen-bonded) fragments. See` `seed_atoms``. Any existing fragmentation info/chgmult encoded in ``self`` is lost. """ self.update_geometry() if self.natom() != self.nallatom(): raise ValidationError("""BFS not adapted for dummy atoms""") cgeom, cmass, celem, celez, cuniq = self.to_arrays() frag_pattern = BFS(cgeom, celez, seed_atoms=seed_atoms, bond_threshold=bond_threshold) outputs = [frag_pattern] if return_arrays: fgeoms = [cgeom[fr] for fr in frag_pattern] fmasss = [cmass[fr] for fr in frag_pattern] felems = [celem[fr] for fr in frag_pattern] outputs.append((fgeoms, fmasss, felems)) if return_molecules: molrecs = [ qcel.molparse.from_arrays( geom=cgeom[fr], mass=cmass[fr], elem=celem[fr], elez=celez[fr], units='Bohr', fix_com=True, fix_orientation=True) for fr in frag_pattern ] if isinstance(self, Molecule): ret_mols = [Molecule.from_dict(molrec) for molrec in molrecs] else: from psi4 import core ret_mols = [core.Molecule.from_dict(molrec) for molrec in molrecs] outputs.append(ret_mols) if return_molecule: dcontig = qcel.molparse.contiguize_from_fragment_pattern( frag_pattern, geom=cgeom, elez=celez, elem=celem, mass=cmass) molrec = qcel.molparse.from_arrays( geom=dcontig['geom'], mass=dcontig['mass'], elem=dcontig['elem'], elez=dcontig['elez'], units='Bohr', molecular_charge=self.molecular_charge(), # molecular_multiplicity may not be conservable upon fragmentation # potentially could do two passes and try to preserve it fix_com=self.com_fixed(), fix_orientation=self.orientation_fixed(), fix_symmetry=(None if self.symmetry_from_input() == '' else self.symmetry_from_input()), fragment_separators=dcontig['fragment_separators']) if isinstance(self, Molecule): ret_mol = Molecule.from_dict(molrec) else: from psi4 import core ret_mol = core.Molecule.from_dict(molrec) outputs.append(ret_mol) outputs = tuple(outputs) return (frag_pattern, ) + outputs[1:]
[docs] def B787(concern_mol: Union[qcdbmol, psi4.core.Molecule], ref_mol: Union[qcdbmol, psi4.core.Molecule], do_plot: bool = False, verbose: int = 1, atoms_map: bool = False, run_resorting: bool = False, mols_align: bool = False, run_to_completion: bool = False, uno_cutoff: float = 1.e-3, run_mirror: bool = False): """Finds shift, rotation, and atom reordering of `concern_mol` that best aligns with `ref_mol`. Wraps :py:func:`qcelemental.molutil.B787` for :py:class:`psi4.driver.qcdb.Molecule` or :py:class:`psi4.core.Molecule`. Employs the Kabsch, Hungarian, and Uno algorithms to exhaustively locate the best alignment for non-oriented, non-ordered structures. Parameters ---------- concern_mol Molecule of concern, to be shifted, rotated, and reordered into best coincidence with `ref_mol`. ref_mol Molecule to match. atoms_map Whether atom1 of `ref_mol` corresponds to atom1 of `concern_mol`, etc. If true, specifying `True` can save much time. mols_align Whether `ref_mol` and `concern_mol` have identical geometries by eye (barring orientation or atom mapping) and expected final RMSD = 0. If `True`, procedure is truncated when RMSD condition met, saving time. do_plot Pops up a mpl plot showing before, after, and ref geometries. run_to_completion Run reorderings to completion (past RMSD = 0) even if unnecessary because `mols_align=True`. Used to test worst-case timings. run_resorting Run the resorting machinery even if unnecessary because `atoms_map=True`. uno_cutoff TODO run_mirror Run alternate geometries potentially allowing best match to `ref_mol` from mirror image of `concern_mol`. Only run if system confirmed to be nonsuperimposable upon mirror reflection. Returns ------- float, tuple, qcdb.Molecule or psi4.core.Molecule First item is RMSD [A] between `ref_mol` and the optimally aligned geometry computed. Second item is a AlignmentMill namedtuple with fields (shift, rotation, atommap, mirror) that prescribe the transformation from `concern_mol` and the optimally aligned geometry. Third item is a crude charge-, multiplicity-, fragment-less Molecule at optimally aligned (and atom-ordered) geometry. Return type determined by `concern_mol` type. """ rgeom, rmass, relem, relez, runiq = ref_mol.to_arrays() cgeom, cmass, celem, celez, cuniq = concern_mol.to_arrays() rmsd, solution = qcel.molutil.B787( cgeom=cgeom, rgeom=rgeom, cuniq=cuniq, runiq=runiq, do_plot=do_plot, verbose=verbose, atoms_map=atoms_map, run_resorting=run_resorting, mols_align=mols_align, run_to_completion=run_to_completion, run_mirror=run_mirror, uno_cutoff=uno_cutoff) ageom, amass, aelem, aelez, auniq = solution.align_system(cgeom, cmass, celem, celez, cuniq, reverse=False) adict = qcel.molparse.from_arrays( geom=ageom, mass=amass, elem=aelem, elez=aelez, units='Bohr', molecular_charge=concern_mol.molecular_charge(), molecular_multiplicity=concern_mol.multiplicity(), fix_com=True, fix_orientation=True) if isinstance(concern_mol, Molecule): amol = Molecule.from_dict(adict) else: from psi4 import core amol = core.Molecule.from_dict(adict) compare_values( concern_mol.nuclear_repulsion_energy(), amol.nuclear_repulsion_energy(), 4, 'Q: concern_mol-->returned_mol NRE uncorrupted', verbose=verbose - 1) if mols_align: compare_values( ref_mol.nuclear_repulsion_energy(), amol.nuclear_repulsion_energy(), 4, 'Q: concern_mol-->returned_mol NRE matches ref_mol', verbose=verbose - 1) compare_integers( True, np.allclose(ref_mol.geometry(), amol.geometry(), atol=4), 'Q: concern_mol-->returned_mol geometry matches ref_mol', verbose=verbose - 1) return rmsd, solution, amol
[docs] def scramble(ref_mol: "Molecule", do_shift: Union[bool, np.ndarray, List] = True, do_rotate: Union[bool, np.ndarray, List[List]] = True, do_resort: Union[bool, List] = True, deflection: float = 1.0, do_mirror: bool = False, do_plot: bool = False, run_to_completion: bool = False, run_resorting: bool = False, verbose: int = 1): """Tester for B787 by shifting, rotating, and atom shuffling `ref_mol` and checking that the aligner returns the opposite transformation. Parameters ---------- ref_mol Molecule to perturb. do_shift Whether to generate a random atom shift on interval [-3, 3) in each dimension (`True`) or leave at current origin. To shift by a specified vector, supply a 3-element list. do_rotate Whether to generate a random 3D rotation according to algorithm of Arvo. To rotate by a specified matrix, supply a 9-element list of lists. do_resort Whether to shuffle atoms (`True`) or leave 1st atom 1st, etc. (`False`). To specify shuffle, supply a nat-element list of indices. deflection If `do_rotate`, how random a rotation: 0.0 is no change, 0.1 is small perturbation, 1.0 is completely random. do_mirror Whether to construct the mirror image structure by inverting y-axis. do_plot Pops up a mpl plot showing before, after, and ref geometries. run_to_completion By construction, scrambled systems are fully alignable (final RMSD=0). Even so, `True` turns off the mechanism to stop when RMSD reaches zero and instead proceed to worst possible time. run_resorting Even if atoms not shuffled, test the resorting machinery. verbose Print level. Returns ------- None """ rgeom, rmass, relem, relez, runiq = ref_mol.to_arrays() nat = rgeom.shape[0] perturbation = qcel.molutil.compute_scramble( rgeom.shape[0], do_shift=do_shift, do_rotate=do_rotate, deflection=deflection, do_resort=do_resort, do_mirror=do_mirror) cgeom, cmass, celem, celez, cuniq = perturbation.align_system(rgeom, rmass, relem, relez, runiq, reverse=True) cmol = Molecule.from_arrays( geom=cgeom, mass=cmass, elem=celem, elez=celez, units='Bohr', molecular_charge=ref_mol.molecular_charge(), molecular_multiplicity=ref_mol.multiplicity(), fix_com=True, fix_orientation=True) rmsd = np.linalg.norm(cgeom - rgeom) * qcel.constants.bohr2angstroms / np.sqrt(nat) if verbose >= 1: print('Start RMSD = {:8.4f} [A]'.format(rmsd)) rmsd, solution, amol = cmol.B787( ref_mol, do_plot=do_plot, atoms_map=(not do_resort), run_resorting=run_resorting, mols_align=True, run_to_completion=run_to_completion, run_mirror=do_mirror, verbose=verbose) compare_integers( True, np.allclose(solution.shift, perturbation.shift, atol=6), 'shifts equiv', verbose=verbose - 1) if not do_resort: compare_integers( True, np.allclose(solution.rotation.T, perturbation.rotation), 'rotations transpose', verbose=verbose - 1) if solution.mirror: compare_integers(True, do_mirror, 'mirror allowed', verbose=verbose - 1)
def set_fragment_pattern(self, frl, frt, frc, frm): """Set fragment member data through public method analogous to psi4.core.Molecule""" if not (len(frl) == len(frt) == len(frc) == len(frm)): raise ValidationError("""Molecule::set_fragment_pattern: fragment arguments not of same length.""") self.fragments = frl self.fragment_types = frt self.fragment_charges = frc self.fragment_multiplicities = frm
# Attach methods to qcdb.Molecule class from .parker import xyz2mol as _parker_xyz2mol_yo Molecule.format_molecule_for_mol = _parker_xyz2mol_yo