Source code for deepqmc.units

from __future__ import annotations

from typing import TypeVar

import jax
from scipy import constants

T = TypeVar('T', float, jax.Array)



[docs]
def bohr_to_angstrom(length_bohr: T) -> T:
    """Converts bohrs to angstroms."""

    return length_bohr * constants.value('atomic unit of length') / constants.angstrom




[docs]
def angstrom_to_bohr(length_angstrom: T) -> T:
    """Converts angstroms to bohrs."""

    return (
        length_angstrom * constants.angstrom / constants.value('atomic unit of length')
    )




[docs]
def eV_to_hartree(energy_eV: T) -> T:
    """Converts electron volts to hartrees."""

    return energy_eV * constants.value('electron volt-hartree relationship')




[docs]
def eV_to_kcal_mol(energy_eV: T) -> T:
    """Converts electron volts to kcals/mol."""

    return energy_eV * constants.eV / (constants.calorie * 1e3 / constants.N_A)




[docs]
def hartree_to_eV(energy_hartree: T) -> T:
    """Converts hartrees to electron volts."""

    return energy_hartree / constants.value('electron volt-hartree relationship')




[docs]
def hartree_to_kcal_mol(energy_hartree: T) -> T:
    """Converts hartrees to kcals/mol."""

    return (
        energy_hartree
        * constants.value('Hartree energy')
        / (constants.calorie * 1e3 / constants.N_A)
    )




[docs]
def kcal_mol_to_hartree(energy_kcal_mol: T) -> T:
    """Converts kcals/mol to hartrees."""

    return (
        energy_kcal_mol
        * (constants.calorie * 1e3 / constants.N_A)
        / constants.value('Hartree energy')
    )




[docs]
def kcal_mol_to_eV(energy_kcal_mol: T) -> T:
    """Converts kcals/mol to electron volts."""

    return energy_kcal_mol * (constants.calorie * 1e3 / constants.N_A) / constants.eV




[docs]
def null(anything: T) -> T:
    """Returns unit without conversion."""
    return anything