File Constants.h¶
This header file defines constants commonly used in computational chemistry.
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details. Source:
http://physics.nist.gov/cuu/Constants/Table/allascii.txt, 03.11.2015.
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namespace
Scine This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils Typedefs
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using
Bohr= StrongType<double, struct BohrType>¶
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using
Angstrom= StrongType<double, struct AngstromType>¶
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using
Hartree= StrongType<double, struct HartreeType>¶
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using
kJPerMol= StrongType<double, struct kJPerMolType>¶
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using
kCalPerMol= StrongType<double, struct kCalPerMolType>¶
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using
eV= StrongType<double, struct eVType>¶
Functions
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constexpr double
toAngstrom(Bohr b)¶ Conversion from Bohr to Angstrom.
- Return
constexpr double Returns the length in Angstrom.
- Parameters
b: Length in/as Bohr.
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constexpr double
toBohr(Angstrom a)¶ Conversion from Angstrom to Bohr.
- Return
constexpr double Returns the length in Bohr.
- Parameters
a: Length in/as Angstrom.
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constexpr double
toKJPerMol(Hartree h)¶ Conversion from Hartree to kJ/mol.
- Return
constexpr double Returns the energy in kJ/mol.
- Parameters
h: Energy in/as Hartree.
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constexpr double
toHartree(kJPerMol kjpm)¶ Conversion from kJ/mol to Hartree.
- Return
constexpr double Returns the energy in Hartree.
- Parameters
kjpm: Energy in/as kJ/mol.
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constexpr double
toKCalPerMol(Hartree h)¶ Conversion from Hartree to kcal/mol.
- Return
constexpr double Returns the energy in kcal/mol.
- Parameters
h: Energy in/as Hartree.
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constexpr double
toHartree(kCalPerMol kcpm)¶ Conversion from kcal/mol to Hartree.
- Return
constexpr double Returns the energy in Hartree.
- Parameters
kcpm: Energy in/as kcal/mol.
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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
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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constexpr double
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using
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namespace