Globals

Defines some global values and parameters used in classes and workflows of the package.

mlcalcdriver.globals.ATOMS_MASS = {'Ac': 227.028, 'Ag': 107.868, 'Al': 26.981539, 'Am': 243.061, 'Ar': 39.948, 'As': 74.922, 'At': 209.987, 'Au': 196.967, 'B': 10.811, 'Ba': 137.327, 'Be': 9.012182, 'Bi': 208.98, 'Br': 79.904, 'C': 12.011, 'Ca': 40.078, 'Cd': 112.411, 'Ce': 140.115, 'Cl': 35.4527, 'Cm': 247.07, 'Co': 58.933, 'Cr': 51.996, 'Cs': 132.905, 'Cu': 63.546, 'Dy': 162.5, 'Er': 167.26, 'Eu': 151.966, 'F': 18.9984032, 'Fe': 55.933, 'Fr': 223.02, 'Ga': 69.732, 'Gd': 157.25, 'Ge': 72.61, 'H': 1.00794, 'He': 4.002602, 'Hf': 178.49, 'Hg': 200.59, 'Ho': 164.93, 'I': 126.904, 'In': 114.818, 'Ir': 192.22, 'K': 39.0983, 'Kr': 84.8, 'La': 138.906, 'Li': 6.941, 'Lu': 174.967, 'Mg': 24.305, 'Mn': 54.938, 'Mo': 95.94, 'N': 14.00674, 'Na': 22.989768, 'Nb': 92.906, 'Nd': 144.24, 'Ne': 20.1797, 'Ni': 58.693, 'Np': 237.048, 'O': 15.9994, 'Os': 190.23, 'P': 30.973762, 'Pa': 231.036, 'Pb': 207.2, 'Pd': 106.42, 'Pm': 144.913, 'Po': 208.982, 'Pr': 140.908, 'Pt': 195.08, 'Pu': 244.064, 'Ra': 226.025, 'Rb': 84.468, 'Re': 186.207, 'Rh': 102.906, 'Rn': 222.018, 'Ru': 101.07, 'S': 32.066, 'Sb': 121.76, 'Sc': 44.95591, 'Se': 78.09, 'Si': 28.0855, 'Sm': 150.36, 'Sn': 118.71, 'Sr': 87.62, 'Ta': 180.948, 'Tb': 158.925, 'Tc': 98.907, 'Te': 127.6, 'Th': 232.038, 'Ti': 47.88, 'Tl': 204.383, 'Tm': 168.934, 'U': 238.029, 'V': 50.9415, 'W': 183.85, 'Xe': 131.29, 'Y': 88.906, 'Yb': 173.04, 'Zn': 65.39, 'Zr': 91.224}

Dictionnary containing elemental masses, in atomic mass units. Used to compute vibrational energies.

mlcalcdriver.globals.AMU_TO_EMU = 1822.888484264545

Conversion factor for atomic mass unit to electronic mass unit.

mlcalcdriver.globals.EMU_TO_AMU = 0.0005485799096500715

Conversion factor for electronic mass unit to atomic mass unit.

mlcalcdriver.globals.B_TO_ANG = 0.529177249

Conversion factor for bohr to angstrom.

mlcalcdriver.globals.ANG_TO_B = 1.8897259885789233

Conversion factor from angstrom to bohr.

mlcalcdriver.globals.HA_TO_CMM1 = 219474.6313705

Conversion factor from Hartree to \(cm^{-1}\).

mlcalcdriver.globals.HA_TO_EV = 27.21138602

Conversion factor for Hartree to eV.

mlcalcdriver.globals.EV_TO_HA = 0.036749322480854656

Conversion factor for eV to Hartree.

mlcalcdriver.globals.DEBYE_TO_AU = 0.393430307

Conversion factor for Debye to atomic units of dipole moment.

mlcalcdriver.globals.AU_TO_DEBYE = 2.5417462310548435

Conversion factor for atomic units of dipole moment to Debye.