Chimie Théorique » QMX

import numpy as np

chemical_symbols = ['X',  'H',  'He', 'Li', 'Be',

                    'B',  'C',  'N',  'O',  'F',

                    'Ne', 'Na', 'Mg', 'Al', 'Si',

                    'P',  'S',  'Cl', 'Ar', 'K',

                    'Ca', 'Sc', 'Ti', 'V',  'Cr',

                    'Mn', 'Fe', 'Co', 'Ni', 'Cu',

                    'Zn', 'Ga', 'Ge', 'As', 'Se',

                    'Br', 'Kr', 'Rb', 'Sr', 'Y',

                    'Zr', 'Nb', 'Mo', 'Tc', 'Ru',

                    'Rh', 'Pd', 'Ag', 'Cd', 'In',

                    'Sn', 'Sb', 'Te', 'I',  'Xe',

                    'Cs', 'Ba', 'La', 'Ce', 'Pr',

                    'Nd', 'Pm', 'Sm', 'Eu', 'Gd',

                    'Tb', 'Dy', 'Ho', 'Er', 'Tm',

                    'Yb', 'Lu', 'Hf', 'Ta', 'W',

                    'Re', 'Os', 'Ir', 'Pt', 'Au',

                    'Hg', 'Tl', 'Pb', 'Bi', 'Po',

                    'At', 'Rn', 'Fr', 'Ra', 'Ac',

                    'Th', 'Pa', 'U',  'Np', 'Pu',

                    'Am', 'Cm', 'Bk', 'Cf', 'Es',

                    'Fm', 'Md', 'No', 'Lw']

atomic_numbers = {}

for Z, symbol in enumerate(chemical_symbols):

    atomic_numbers[symbol] = Z

atomic_names = [

    '', 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron',

    'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium',

    'Magnesium', 'Aluminium', 'Silicon', 'Phosphorus', 'Sulfur',

    'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium',

    'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron',

    'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', 'Germanium',

    'Arsenic', 'Selenium', 'Bromine', 'Krypton', 'Rubidium',

    'Strontium', 'Yttrium', 'Zirconium', 'Niobium', 'Molybdenum',

    'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver',

    'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium',

    'Iodine', 'Xenon', 'Caesium', 'Barium', 'Lanthanum',

    'Cerium', 'Praseodymium', 'Neodymium', 'Promethium',

    'Samarium', 'Europium', 'Gadolinium', 'Terbium',

    'Dysprosium', 'Holmium', 'Erbium', 'Thulium', 'Ytterbium',

    'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', 'Rhenium',

    'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury',

    'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine',

    'Radon', 'Francium', 'Radium', 'Actinium', 'Thorium',

    'Protactinium', 'Uranium', 'Neptunium', 'Plutonium',

    'Americium', 'Curium', 'Berkelium', 'Californium',

    'Einsteinium', 'Fermium', 'Mendelevium', 'Nobelium',

    'Lawrencium', 'Unnilquadium', 'Unnilpentium', 'Unnilhexium']

atomic_masses = np.array([

   0.00000, # X

   1.00794, # H

   4.00260, # He

   6.94100, # Li

   9.01218, # Be

  10.81100, # B

  12.01100, # C

  14.00670, # N

  15.99940, # O

  18.99840, # F

  20.17970, # Ne

  22.98977, # Na

  24.30500, # Mg

  26.98154, # Al

  28.08550, # Si

  30.97376, # P

  32.06600, # S

  35.45270, # Cl

  39.94800, # Ar

  39.09830, # K

  40.07800, # Ca

  44.95590, # Sc

  47.88000, # Ti

  50.94150, # V

  51.99600, # Cr

  54.93800, # Mn

  55.84700, # Fe

  58.93320, # Co

  58.69340, # Ni

  63.54600, # Cu

  65.39000, # Zn

  69.72300, # Ga

  72.61000, # Ge

  74.92160, # As

  78.96000, # Se

  79.90400, # Br

  83.80000, # Kr

  85.46780, # Rb

  87.62000, # Sr

  88.90590, # Y

  91.22400, # Zr

  92.90640, # Nb

  95.94000, # Mo

    np.nan, # Tc

 101.07000, # Ru

 102.90550, # Rh

 106.42000, # Pd

 107.86800, # Ag

 112.41000, # Cd

 114.82000, # In

 118.71000, # Sn

 121.75700, # Sb

 127.60000, # Te

 126.90450, # I

 131.29000, # Xe

 132.90540, # Cs

 137.33000, # Ba

 138.90550, # La

 140.12000, # Ce

 140.90770, # Pr

 144.24000, # Nd

    np.nan, # Pm

 150.36000, # Sm

 151.96500, # Eu

 157.25000, # Gd

 158.92530, # Tb

 162.50000, # Dy

 164.93030, # Ho

 167.26000, # Er

 168.93420, # Tm

 173.04000, # Yb

 174.96700, # Lu

 178.49000, # Hf

 180.94790, # Ta

 183.85000, # W

 186.20700, # Re

 190.20000, # Os

 192.22000, # Ir

 195.08000, # Pt

 196.96650, # Au

 200.59000, # Hg

 204.38300, # Tl

 207.20000, # Pb

 208.98040, # Bi

    np.nan, # Po

    np.nan, # At

    np.nan, # Rn

    np.nan, # Fr

 226.02540, # Ra

    np.nan, # Ac

 232.03810, # Th

 231.03590, # Pa

 238.02900, # U

 237.04820, # Np

    np.nan, # Pu

    np.nan, # Am

    np.nan, # Cm

    np.nan, # Bk

    np.nan, # Cf

    np.nan, # Es

    np.nan, # Fm

    np.nan, # Md

    np.nan, # No

    np.nan])# Lw

covalent_radius_default = 0.20 # for anything we don't know better

covalent_radii = np.array([

 covalent_radius_default, # X

 0.32, # H

 0.93, # He

 1.23, # Li

 0.90, # Be

 0.82, # B

 0.77, # C

 0.75, # N

 0.73, # O

 0.72, # F

 0.71, # Ne

 1.54, # Na

 1.36, # Mg

 1.18, # Al

 1.11, # Si

 1.06, # P

 1.02, # S

 0.99, # Cl

 0.98, # Ar

 2.03, # K

 1.74, # Ca

 1.44, # Sc

 1.32, # Ti

 1.22, # V

 1.18, # Cr

 1.17, # Mn

 1.17, # Fe

 1.16, # Co

 1.15, # Ni

 1.17, # Cu

 1.25, # Zn

 1.26, # Ga

 1.22, # Ge

 1.20, # As

 1.16, # Se

 1.14, # Br

 1.89, # Kr

 2.16, # Rb

 1.91, # Sr

 1.62, # Y

 1.45, # Zr

 1.34, # Nb

 1.30, # Mo

 1.27, # Tc

 1.25, # Ru

 1.25, # Rh

 1.28, # Pd

 1.34, # Ag

 1.41, # Cd

 1.44, # In

 1.41, # Sn

 1.40, # Sb

 1.36, # Te

 1.33, # I

 1.31, # Xe

 2.35, # Cs

 1.98, # Ba

 1.25, # La

 1.65, # Ce

 1.65, # Pr

 1.64, # Nd

 1.63, # Pm

 1.62, # Sm

 1.85, # Eu

 1.61, # Gd

 1.59, # Tb

 1.59, # Dy

 1.58, # Ho

 1.57, # Er

 1.56, # Tm

 1.70, # Yb

 1.56, # Lu

 1.44, # Hf

 1.34, # Ta

 1.30, # W

 1.28, # Re

 1.26, # Os

 1.27, # Ir

 1.30, # Pt

 1.34, # Au

 1.49, # Hg

 1.48, # Tl

 1.47, # Pb

 1.46, # Bi

 1.53, # Po

 1.47, # At

 covalent_radius_default, # Rn

 covalent_radius_default, # Fr

 covalent_radius_default, # Ra

 covalent_radius_default, # Ac

 1.65, # Th

 covalent_radius_default, # Pa

 1.42, # U

 covalent_radius_default, # Np

 covalent_radius_default, # Pu

 covalent_radius_default, # Am

 covalent_radius_default, # Cm

 covalent_radius_default, # Bk

 covalent_radius_default, # Cf

 covalent_radius_default, # Es

 covalent_radius_default, # Fm

 covalent_radius_default, # Md

 covalent_radius_default, # No

 covalent_radius_default]) # Lw

# This data is from Ashcroft and Mermin.

reference_states = [\

    None, #X

    {'symmetry': 'diatom', 'd': 0.74}, #H

    {'symmetry': 'atom'}, #He

    {'symmetry': 'BCC', 'a': 3.49}, #Li

    {'symmetry': 'hcp', 'c/a': 1.567, 'a': 2.29}, #Be

    {'symmetry': 'Tetragonal', 'c/a': 0.576, 'a': 8.73}, #B

    {'symmetry': 'Diamond', 'a': 3.57},#C

    {'symmetry': 'diatom', 'd': 1.10},#N

    {'symmetry': 'diatom', 'd': 1.21},#O

    {'symmetry': 'diatom', 'd': 1.42},#F

    {'symmetry': 'fcc', 'a': 4.43},#Ne

    {'symmetry': 'BCC', 'a': 4.23},#Na

    {'symmetry': 'hcp', 'c/a': 1.624, 'a': 3.21},#Mg

    {'symmetry': 'fcc', 'a': 4.05},#Al

    {'symmetry': 'Diamond', 'a': 5.43},#Si

    {'symmetry': 'Cubic', 'a': 7.17},#P

    {'symmetry': 'Orthorhombic', 'c/a': 2.339, 'a': 10.47,'b/a': 1.229},#S

    {'symmetry': 'Orthorhombic', 'c/a': 1.324, 'a': 6.24, 'b/a': 0.718},#Cl

    {'symmetry': 'fcc', 'a': 5.26},#Ar

    {'symmetry': 'BCC', 'a': 5.23},#K

    {'symmetry': 'fcc', 'a': 5.58},#Ca

    {'symmetry': 'hcp', 'c/a': 1.594, 'a': 3.31},#Sc

    {'symmetry': 'hcp', 'c/a': 1.588, 'a': 2.95},#Ti

    {'symmetry': 'BCC', 'a': 3.02},#V

    {'symmetry': 'BCC', 'a': 2.88},#Cr

    {'symmetry': 'Cubic', 'a': 8.89},#Mn

    {'symmetry': 'BCC', 'a': 2.87},#Fe

    {'symmetry': 'hcp', 'c/a': 1.622, 'a': 2.51},#Co

    {'symmetry': 'fcc', 'a': 3.52},#Ni

    {'symmetry': 'fcc', 'a': 3.61},#Cu

    {'symmetry': 'hcp', 'c/a': 1.856, 'a': 2.66},#Zn

    {'symmetry': 'Orthorhombic', 'c/a': 1.695, 'a': 4.51, 'b/a': 1.001},#Ga

    {'symmetry': 'Diamond', 'a': 5.66},#Ge

    {'symmetry': 'Rhombohedral', 'a': 4.13, 'alpha': 54.10},#As

    {'symmetry': 'hcp', 'c/a': 1.136, 'a': 4.36},#Se

    {'symmetry': 'Orthorhombic', 'c/a': 1.307, 'a': 6.67, 'b/a': 0.672},#Br

    {'symmetry': 'fcc', 'a': 5.72},#Kr

    {'symmetry': 'BCC', 'a': 5.59},#Rb

    {'symmetry': 'fcc', 'a': 6.08},#Sr

    {'symmetry': 'hcp', 'c/a': 1.571, 'a': 3.65},#Y

    {'symmetry': 'hcp', 'c/a': 1.593, 'a': 3.23},#Zr

    {'symmetry': 'BCC', 'a': 3.30},#Nb

    {'symmetry': 'BCC', 'a': 3.15},#Mo

    {'symmetry': 'hcp', 'c/a': 1.604, 'a': 2.74},#Tc

    {'symmetry': 'hcp', 'c/a': 1.584, 'a': 2.70},#Ru

    {'symmetry': 'fcc', 'a': 3.80},#Rh

    {'symmetry': 'fcc', 'a': 3.89},#Pd

    {'symmetry': 'fcc', 'a': 4.09},#Ag

    {'symmetry': 'hcp', 'c/a': 1.886, 'a': 2.98},#Cd

    {'symmetry': 'Tetragonal', 'c/a': 1.076, 'a': 4.59},#In

    {'symmetry': 'Tetragonal', 'c/a': 0.546, 'a': 5.82},#Sn

    {'symmetry': 'Rhombohedral', 'a': 4.51, 'alpha': 57.60},#Sb

    {'symmetry': 'hcp', 'c/a': 1.330, 'a': 4.45},#Te

    {'symmetry': 'Orthorhombic', 'c/a': 1.347, 'a': 7.27, 'b/a': 0.659},#I

    {'symmetry': 'fcc', 'a': 6.20},#Xe

    {'symmetry': 'BCC', 'a': 6.05},#Cs

    {'symmetry': 'BCC', 'a': 5.02},#Ba

    {'symmetry': 'hcp', 'c/a': 1.619, 'a': 3.75},#La

    {'symmetry': 'fcc', 'a': 5.16},#Ce

    {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.67},#Pr

    {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.66},#Nd

    None,#Pm

    {'symmetry': 'Rhombohedral', 'a': 9.00, 'alpha': 23.13},#Sm

    {'symmetry': 'BCC', 'a': 4.61},#Eu

    {'symmetry': 'hcp', 'c/a': 1.588, 'a': 3.64},#Gd

    {'symmetry': 'hcp', 'c/a': 1.581, 'a': 3.60},#Th

    {'symmetry': 'hcp', 'c/a': 1.573, 'a': 3.59},#Dy

    {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.58},#Ho

    {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.56},#Er

    {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.54},#Tm

    {'symmetry': 'fcc', 'a': 5.49},#Yb

    {'symmetry': 'hcp', 'c/a': 1.585, 'a': 3.51},#Lu

    {'symmetry': 'hcp', 'c/a': 1.582, 'a': 3.20},#Hf

    {'symmetry': 'BCC', 'a': 3.31},#Ta

    {'symmetry': 'BCC', 'a': 3.16},#W

    {'symmetry': 'hcp', 'c/a': 1.615, 'a': 2.76},#Re

    {'symmetry': 'hcp', 'c/a': 1.579, 'a': 2.74},#Os

    {'symmetry': 'fcc', 'a': 3.84},#Ir

    {'symmetry': 'fcc', 'a': 3.92},#Pt

    {'symmetry': 'fcc', 'a': 4.08},#Au

    {'symmetry': 'Rhombohedral', 'a': 2.99, 'alpha': 70.45},#Hg

    {'symmetry': 'hcp', 'c/a': 1.599, 'a': 3.46},#Tl

    {'symmetry': 'fcc', 'a': 4.95},#Pb

    {'symmetry': 'Rhombohedral', 'a': 4.75, 'alpha': 57.14},#Bi

    {'symmetry': 'SC', 'a': 3.35},#Po

    None,#At

    None,#Rn

    None,#Fr

    None,#Ra

    {'symmetry': 'fcc', 'a': 5.31},#Ac

    {'symmetry': 'fcc', 'a': 5.08},#Th

    {'symmetry': 'Tetragonal', 'c/a': 0.825, 'a': 3.92},#Pa

    {'symmetry': 'Orthorhombic', 'c/a': 2.056, 'a': 2.85, 'b/a': 1.736},#U

    {'symmetry': 'Orthorhombic', 'c/a': 1.411, 'a': 4.72, 'b/a': 1.035},#Np

    {'symmetry': 'Monoclinic'},#Pu

    None,#Am

    None,#Cm

    None,#Bk

    None,#Cf

    None,#Es

    None,#Fm

    None,#Md

    None,#No

    None]#Lw