# Copyright 2018-2021 Xanadu Quantum Technologies Inc.# Licensed under the Apache License, Version 2.0 (the "License");# you may not use this file except in compliance with the License.# You may obtain a copy of the License at# http://www.apache.org/licenses/LICENSE-2.0# Unless required by applicable law or agreed to in writing, software# distributed under the License is distributed on an "AS IS" BASIS,# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.# See the License for the specific language governing permissions and# limitations under the License."""This module contains basis set parameters defining Gaussian-type orbitals for a selected number ofatoms. The data are taken from the Basis Set Exchange `library <https://www.basissetexchange.org>`_.The current data includes the STO-3G, 6-31G, 6-311G and CC-PVDZ, basis sets for elements with atomicnumbers 1-10."""importitertools# Note: Below markers are added to prevent reformatting of this dictionary by black# fmt: off# IUPAC Periodic Table of the Elements: https://iupac.org/what-we-do/periodic-table-of-elements/atomic_numbers={'H':1,'He':2,# Period 1'Li':3,'Be':4,'B':5,'C':6,'N':7,'O':8,'F':9,'Ne':10,# Period 2'Na':11,'Mg':12,'Al':13,'Si':14,'P':15,'S':16,'Cl':17,'Ar':18,# Period 3'K':19,'Ca':20,'Sc':21,'Ti':22,'V':23,'Cr':24,'Mn':25,'Fe':26,'Co':27,# Period 4'Ni':28,'Cu':29,'Zn':30,'Ga':31,'Ge':32,'As':33,'Se':34,'Br':35,'Kr':36,'Rb':37,'Sr':38,'Y':39,'Zr':40,'Nb':41,'Mo':42,'Tc':43,'Ru':44,'Rh':45,# Period 5'Pd':46,'Ag':47,'Cd':48,'In':49,'Sn':50,'Sb':51,'Te':52,'I':53,'Xe':54,'Cs':55,'Ba':56,# Period 6'La':57,'Ce':58,'Pr':59,'Nd':60,'Pm':61,'Sm':62,'Eu':63,'Gd':64,'Tb':65,# Lanthanides'Dy':66,'Ho':67,'Er':68,'Tm':69,'Yb':70,'Lu':71,'Hf':72,'Ta':73,'W':74,'Re':75,'Os':76,'Ir':77,'Pt':78,'Au':79,'Hg':80,# Period 6'Tl':81,'Pb':82,'Bi':83,'Po':84,'At':85,'Rn':86,'Fr':87,'Ra':88,# Period 7'Ac':89,'Th':90,'Pa':91,'U':92,'Np':93,'Pu':94,'Am':95,'Cm':96,'Bk':97,# Actinides'Cf':98,'Es':99,'Fm':100,'Md':101,'No':102,'Lr':103,'Rf':104,'Db':105,'Sg':106,'Bh':107,'Hs':108,'Mt':109,'Ds':110,'Rg':111,# Period 7'Cn':112,'Nh':113,'Fl':114,'Mc':115,'Lv':116,'Ts':117,'Og':118}# fmt: 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[docs]defload_basisset(basis,element):r"""Extracts basis set data from the Basis Set Exchange library. Args: basis (str): name of the basis set element (str): atomic symbol of the chemical element Returns: dict[str, list]: dictionary containing orbital names, and the exponents and contraction coefficients of a basis function **Example** >>> basis = '6-31g' >>> element = 'He' >>> basis = qml.qchem.load_basisset(basis, element) >>> basis {'orbitals': ['S', 'S'], 'exponents': [[38.421634, 5.77803, 1.241774], [0.297964]], 'coefficients': [[0.04013973935, 0.261246097, 0.7931846246], [1.0]]} """try:# pylint: disable=import-outside-toplevel, unused-import, multiple-importsimportbasis_set_exchangeasbseexceptImportErrorasError:raiseImportError("This feature requires basis_set_exchange. ""It can be installed with: pip install basis-set-exchange.")fromErrororbital_map={"[0]":"S","[0, 1]":"SP","[0, 1, 2]":"SPD","[1]":"P","[2]":"D","[3]":"F","[4]":"G","[5]":"H","[6]":"I",}atomic_number=atomic_numbers.get(element,None)ifatomic_numberisNone:raiseValueError(f"Requested element {element} doesn't exist in the periodic table.")data=bse.get_basis(basis)["elements"][str(atomic_number)]["electron_shells"]orbitals=[]exponents=[]coefficients=[]fortermindata:iforbital_map[str(term["angular_momentum"])]=="SP":orbitals.append(["S","P"])else:orbitals.append([orbital_map[str(term["angular_momentum"])]]*len(term["coefficients"]))exponents.append([list(map(float,item))foritemin[term["exponents"]]*len(term["coefficients"])])coefficients.append([list(map(float,item))foriteminterm["coefficients"]])return{"orbitals":list(itertools.chain(*orbitals)),"exponents":list(itertools.chain(*exponents)),"coefficients":list(itertools.chain(*coefficients)),}