Namespace Scine::Utils::ConstantsΒΆ
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namespace
Constants A namespace for all constant (hardcoded) data.
This namespace does not include fitted parameters for specific methods, only general constant parameters, such as natural constants and atomic data.
Variables
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constexpr double
elementaryCharge= 1.6021766208e-19
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constexpr double
avogadroNumber= 6.022140857e23
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constexpr double
bohrRadius= 0.52917721067e-10
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constexpr double
pi= 3.14159265358979323846
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constexpr double
rad_per_degree= pi / 180
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constexpr double
degree_per_rad= 180 / pi
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constexpr double
meter_per_bohr= bohrRadius
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constexpr double
bohr_per_meter= 1 / meter_per_bohr
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constexpr double
angstrom_per_meter= 1e10
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constexpr double
meter_per_angstrom= 1 / angstrom_per_meter
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constexpr double
angstrom_per_bohr= angstrom_per_meter * meter_per_bohr
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constexpr double
bohr_per_angstrom= 1. / angstrom_per_bohr
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constexpr double
hartree_per_ev= 3.674932248e-2
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constexpr double
ev_per_hartree= 1 / hartree_per_ev
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constexpr double
joule_per_hartree= 4.359744650e-18
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constexpr double
hartree_per_joule= 1 / joule_per_hartree
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constexpr double
joule_per_calorie= 4.184
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constexpr double
calorie_per_joule= 1 / joule_per_calorie
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constexpr double
kJPerMol_per_hartree= joule_per_hartree / 1000 * avogadroNumber
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constexpr double
hartree_per_kJPerMol= 1 / kJPerMol_per_hartree
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constexpr double
kCalPerMol_per_hartree= joule_per_hartree * calorie_per_joule / 1000 * avogadroNumber
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constexpr double
hartree_per_kCalPerMol= 1 / kCalPerMol_per_hartree
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class
ElementDataSingleton - #include <ElementData.h>
Provides a mapping of ElementType to ElementData and accessing Elements by a symbol string.
This class is a singleton to avoid multiple instances of the same hardcoded data in memory.
Features:
Fast lookup for subscript operator [ElementType]. Throws std::out_of_range.
Slow lookup for subscript operator [std::string]. Throws ElementData::DataNotAvailable.
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constexpr double