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Commit ce85b7f7 authored by David Dotson's avatar David Dotson
Browse files

Added hartree unit.

This is of immediate need to QCEngine, in particular MolSSI/QCEngine#151
parent a9ea2b9b
...@@ -237,6 +237,8 @@ joules = joule = Unit({joule_base_unit: 1.0}) ...@@ -237,6 +237,8 @@ joules = joule = Unit({joule_base_unit: 1.0})
define_prefixed_units(joule_base_unit, module = sys.modules[__name__]) define_prefixed_units(joule_base_unit, module = sys.modules[__name__])
erg_base_unit = ScaledUnit(1.0, dyne * centimeter, "erg", "erg") erg_base_unit = ScaledUnit(1.0, dyne * centimeter, "erg", "erg")
erg = ergs = Unit({erg_base_unit: 1.0}) erg = ergs = Unit({erg_base_unit: 1.0})
hartree_base_unit = ScaledUnit(4.3597447222071e-18, joule_base_unit, "hartree", "Ha")
hartree = hartrees = Unit({hartree_base_unit: 1.0})
# In molecular simulations, "kilojoules" are in microscopic units # In molecular simulations, "kilojoules" are in microscopic units
# And you really only want to use kilojoules/mole. # And you really only want to use kilojoules/mole.
......
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