Quantities (qcip_tools.quantities)

Deal with units. For unit management, the Pint library is used, which already define a whole bunch of units and constants. Only slight adjustments are needed, with the help of the scipy constant module.

API documentation

Quantum Chemistry In Python (QCIP) tools package.

exception qcip_tools.ValueOutsideDomain(val, min_, max_, help_='')

Raised when a value is larger or lower that given boundaries

qcip_tools.quantities.AMUToElectronMass = 1822.8884862173131

Convert atomic mass units to electron mass

qcip_tools.quantities.AuToAngstrom = 0.529177210903

Convert bohr to angstrom

qcip_tools.quantities.Q_

Shortcut for quantities

qcip_tools.quantities.convert(from_, to_, value=1.0)

Conversion factor from one unit to the other

Parameters:

  • from (pint.unit.Unit) – base unit

  • to (pint.unit.Unit) – converted unit

  • value (float) – value to convert

qcip_tools.quantities.ureg = <pint.registry.UnitRegistry object>

Unit registry. Include definitions for:

  • bohr

  • wavenumber.