Units

Units#

class autode.units.Unit(name: str, times: float = 1.0, add: float = 0.0, aliases: Collection | None = None, plot_name: str | None = None)#
__init__(name: str, times: float = 1.0, add: float = 0.0, aliases: Collection | None = None, plot_name: str | None = None)#

Unit

Parameters:

times (float) – Conversion from default units to the new

Keyword Arguments:

  • aliases (list | set | tuple | None) – Set of name aliases for this unit

  • plot_name (str | None) – Name to use if this unit is used in a plot

lower()#

Lower case name of the unit

autode.units.ha = Unit(Ha)#

A unit in the base unit system, thus an identity conversion factor

autode.units.ev = Unit(eV)#
autode.units.kjmol = Unit(kJ mol-1)#
autode.units.kcalmol = Unit(kcal mol-1)#
autode.units.J = Unit(J)#
autode.units.rad = Unit(rad)#

A unit in the base unit system, thus an identity conversion factor

autode.units.deg = Unit(°)#
autode.units.ang = Unit(Å)#

A unit in the base unit system, thus an identity conversion factor

autode.units.a0 = Unit(bohr)#
autode.units.nm = Unit(nm)#
autode.units.pm = Unit(pm)#
autode.units.m = Unit(m)#
autode.units.amu = Unit(amu)#

A unit in the base unit system, thus an identity conversion factor

autode.units.kg = Unit(kg)#
autode.units.m_e = Unit(m_e)#
autode.units.amu_ang_sq = Unit(amu Å^2)#
autode.units.ha_per_a0 = Unit(Ha(bohr)^-1)#
autode.units.ev_per_ang = Unit(eV(Å)^-1)#
autode.units.ha_per_ang_sq = Unit(Ha Å^-2)#
autode.units.ha_per_a0_sq = Unit(Ha a0^-2)#
autode.units.J_per_ang_sq = Unit(J ang^-2)#
autode.units.J_per_m_sq = Unit(J m^-2)#
autode.units.J_per_ang_sq_kg = Unit(J m^-2 kg^-1)#
autode.units.wavenumber = Unit(cm^-1)#

A unit in the base unit system, thus an identity conversion factor

autode.units.hz = Unit(s^-1)#
autode.units.MB = Unit(mb)#

A unit in the base unit system, thus an identity conversion factor

autode.units.GB = Unit(gb)#
autode.units.TB = Unit(tb)#
class autode.units.BaseUnit(name: str, aliases: Collection | None = None, plot_name: str | None = None)#

A unit in the base unit system, thus an identity conversion factor

__init__(name: str, aliases: Collection | None = None, plot_name: str | None = None)#

Unit

Parameters:

times (float) – Conversion from default units to the new

Keyword Arguments:

  • aliases (list | set | tuple | None) – Set of name aliases for this unit

  • plot_name (str | None) – Name to use if this unit is used in a plot

autode.units.energy_unit_from_name(name: str) → Unit#

Generate an energy unit given a name

Raises:

(StopIteration) – If a suitable energy unit is not found

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