Namespaces
	charge

	constants

	count

	distance

	energy

	force

	mass

	pressure

	time

Typedefs
using	real = QMCTraits::RealType

Enumerations
enum	units { mol = 0, A, B, m, nm, pm, fm, s, ms, ns, ps, fs, kg, me, mp, amu, Da, J, eV, Ry, Ha, kJ_mol, K, C, e, Pa, bar, Mbar, GPa, atm, N, pN, mole, angstrom, bohr, meter, nanometer, picometer, femtometer, second, millisecond, nanosecond, picosecond, femtosecond, kilogram, electron_mass, proton_mass, atomic_mass_unit, dalton, joule, electron_volt, rydberg, hartree, kilojoule_per_mole, kelvin, coulomb, proton_charge, pascal, megabar, gigapascal, atmosphere, newton, piconewton, nunits }

Functions
units	count_unit (const std::string &su)
	convert from std::string to count unit More...

units	distance_unit (const std::string &su)
	convert from std::string to distance unit More...

units	time_unit (const std::string &su)
	convert from std::string to time unit More...

units	mass_unit (const std::string &su)
	convert from std::string to mass unit More...

units	energy_unit (const std::string &su)
	convert from std::string to energy unit More...

units	charge_unit (const std::string &su)
	convert from std::string to charge unit More...

units	pressure_unit (const std::string &su)
	convert from std::string to pressure unit More...

units	force_unit (const std::string &su)
	convert from std::string to force unit More...

real	convert (real value, units units_in, units units_out)

template<typename array >
void	convert_array (array &values, units units_in, units units_out)

Variables
const real	unit_values [nunits]

Typedef Documentation

◆ real

using real = QMCTraits::RealType

Definition at line 23 of file unit_conversion.h.

Enumeration Type Documentation

◆ units

enum units

Enumerator
mol
A
B
m
nm
pm
fm
s
ms
ns
ps
fs
kg
me
mp
amu
Da
J
eV
Ry
Ha
kJ_mol
K
C
e
Pa
bar
Mbar
GPa
atm
N
pN
mole
angstrom
bohr
meter
nanometer
picometer
femtometer
second
millisecond
nanosecond
picosecond
femtosecond
kilogram
electron_mass
proton_mass
atomic_mass_unit
dalton
joule
electron_volt
rydberg
hartree
kilojoule_per_mole
kelvin
coulomb
proton_charge
pascal
megabar
gigapascal
atmosphere
newton
piconewton
nunits

Definition at line 97 of file unit_conversion.h.

 {
   mol = 0,
   A,
   B,
   m,
   nm,
   pm,
   fm,
   s,
   ms,
   ns,
   ps,
   fs,
   kg,
   me,
   mp,
   amu,
   Da,
   J,
   eV,
   Ry,
   Ha,
   kJ_mol,
   K,
   C,
   e,
   Pa,
   bar,
   Mbar,
   GPa,
   atm,
   N,
   pN,
   mole,
   angstrom,
   bohr,
   meter,
   nanometer,
   picometer,
   femtometer,
   second,
   millisecond,
   nanosecond,
   picosecond,
   femtosecond,
   kilogram,
   electron_mass,
   proton_mass,
   atomic_mass_unit,
   dalton,
   joule,
   electron_volt,
   rydberg,
   hartree,
   kilojoule_per_mole,
   kelvin,
   coulomb,
   proton_charge,
   pascal,
   megabar,
   gigapascal,
   atmosphere,
   newton,
   piconewton,
   nunits
 };

Function Documentation

◆ charge_unit()

units charge_unit ( const std::string & su )

convert from std::string to charge unit

Definition at line 169 of file unit_conversion.cpp.

References APP_ABORT, C, and e.

 {
   if (su == "C")
     return C;
   else if (su == "e")
     return e;
   else if (su == "coulomb")
     return C;
   else if (su == "proton_charge")
     return e;
   else
   {
     APP_ABORT("units::charge_unit\n  invalid charge unit: " + su + "\n  valid options are: C/coulomb, e/proton_charge");
     return C;
   }
 }

◆ convert()

real qmcplusplus::Units::convert	(	real	value,
		units	units_in,
		units	units_out
	)

inline

Definition at line 177 of file unit_conversion.h.

References unit_values.

Referenced by OrbitalImages::write_orbital_xsf().

 {
   return value * unit_values[units_in] / unit_values[units_out];
 }

◆ convert_array()

void qmcplusplus::Units::convert_array	(	array &	values,
		units	units_in,
		units	units_out
	)

inline

Definition at line 184 of file unit_conversion.h.

References unit_values.

Referenced by SPOSetInputInfo::put().

 {
   real conv = unit_values[units_in] / unit_values[units_out];
   typename array::iterator v;
   for (v = values.begin(); v != values.end(); ++v)
     (*v) *= conv;
 }

◆ count_unit()

units count_unit ( const std::string & su )

convert from std::string to count unit

Definition at line 22 of file unit_conversion.cpp.

References APP_ABORT, and mol.

 {
   if (su == "mol")
     return mol;
   else if (su == "mole")
     return mol;
   else
   {
     APP_ABORT("units::count_unit\n  invalid count unit: " + su + "\n  valid options are: mol");
     return mol;
   }
 }

◆ distance_unit()

units distance_unit ( const std::string & su )

convert from std::string to distance unit

Definition at line 36 of file unit_conversion.cpp.

References A, APP_ABORT, B, fm, m, nm, and pm.

 {
   if (su == "m")
     return m;
   else if (su == "A")
     return A;
   else if (su == "B")
     return B;
   else if (su == "nm")
     return nm;
   else if (su == "pm")
     return pm;
   else if (su == "fm")
     return fm;
   else if (su == "meter")
     return m;
   else if (su == "angstrom")
     return A;
   else if (su == "bohr")
     return B;
   else if (su == "nanometer")
     return nm;
   else if (su == "picometer")
     return pm;
   else if (su == "femtometer")
     return fm;
   else
   {
     APP_ABORT("units::distance_unit\n  invalid distance unit: " + su +
               "\n  valid options are: m/meter, A/angstrom, B/bohr, nm/nanometer, pm/picometer, fm/femtometer");
     return m;
   }
 }

◆ energy_unit()

units energy_unit ( const std::string & su )

convert from std::string to energy unit

Definition at line 133 of file unit_conversion.cpp.

References APP_ABORT, eV, Ha, J, K, kJ_mol, and Ry.

Referenced by SPOSetInputInfo::put().

 {
   if (su == "J")
     return J;
   else if (su == "eV")
     return eV;
   else if (su == "Ry")
     return Ry;
   else if (su == "Ha")
     return Ha;
   else if (su == "kJ/mol")
     return kJ_mol;
   else if (su == "K")
     return K;
   else if (su == "joule")
     return J;
   else if (su == "electron_volt")
     return eV;
   else if (su == "rydberg")
     return Ry;
   else if (su == "hartree")
     return Ha;
   else if (su == "kilojoule_per_mole")
     return kJ_mol;
   else if (su == "kelvin")
     return K;
   else
   {
     APP_ABORT("units::energy_unit\n  invalid energy unit: " + su +
               "\n  valid options are: J/joule, eV/electron_volt, Ry/rydberg, Ha/hartree, kJ/mol/kilo_joule_per_mole, "
               "K/kelvin");
     return J;
   }
 }

◆ force_unit()

units force_unit ( const std::string & su )

convert from std::string to force unit

Definition at line 216 of file unit_conversion.cpp.

References APP_ABORT, N, and pN.

 {
   if (su == "N")
     return N;
   else if (su == "pN")
     return pN;
   else if (su == "newton")
     return N;
   else if (su == "piconewton")
     return pN;
   else
   {
     APP_ABORT("units::force_unit\n  invalid force unit: " + su + "\n  valid options are: N/newton, pN/piconewton");
     return N;
   }
 }

◆ mass_unit()

units mass_unit ( const std::string & su )

convert from std::string to mass unit

Definition at line 102 of file unit_conversion.cpp.

References amu, APP_ABORT, Da, kg, me, and mp.

 {
   if (su == "kg")
     return kg;
   else if (su == "me")
     return me;
   else if (su == "mp")
     return mp;
   else if (su == "amu")
     return amu;
   else if (su == "Da")
     return Da;
   else if (su == "kilogram")
     return kg;
   else if (su == "electron_mass")
     return me;
   else if (su == "proton_mass")
     return mp;
   else if (su == "atomic_mass_unit")
     return amu;
   else if (su == "dalton")
     return Da;
   else
   {
     APP_ABORT("units::mass_unit\n  invalid mass unit: " + su +
               "\n  valid options are: kg/kilogram, me/electron_mass, mp/proton_mass, amu/atomic_mass_unit, Da/dalton");
     return kg;
   }
 }

◆ pressure_unit()

units pressure_unit ( const std::string & su )

convert from std::string to pressure unit

Definition at line 187 of file unit_conversion.cpp.

References APP_ABORT, atm, bar, GPa, Mbar, and Pa.

 {
   if (su == "Pa")
     return Pa;
   else if (su == "bar")
     return bar;
   else if (su == "Mbar")
     return Mbar;
   else if (su == "GPa")
     return GPa;
   else if (su == "atm")
     return atm;
   else if (su == "pascal")
     return Pa;
   else if (su == "megabar")
     return Mbar;
   else if (su == "gigapascal")
     return GPa;
   else if (su == "atmosphere")
     return atm;
   else
   {
     APP_ABORT("units::pressure_unit\n  invalid pressure unit: " + su +
               "\n  valid options are: Pa/pascal, bar/bar, Mbar/megabar, GPa/gigapascal, atm/atmosphere");
     return Pa;
   }
 }

◆ time_unit()

units time_unit ( const std::string & su )

convert from std::string to time unit

Definition at line 71 of file unit_conversion.cpp.

References APP_ABORT, fs, ms, ns, ps, and s.

 {
   if (su == "s")
     return s;
   else if (su == "ms")
     return ms;
   else if (su == "ns")
     return ns;
   else if (su == "ps")
     return ps;
   else if (su == "fs")
     return fs;
   else if (su == "second")
     return s;
   else if (su == "millisecond")
     return ms;
   else if (su == "nanosecond")
     return ns;
   else if (su == "picosecond")
     return ps;
   else if (su == "femtosecond")
     return fs;
   else
   {
     APP_ABORT("units::time_unit\n  invalid time unit: " + su +
               "\n  valid options are: s/second, ms/millisecond, ns/nanosecond, ps/picosecond, fs/femtosecond");
     return s;
   }
 }

Variable Documentation

◆ unit_values

const real unit_values[nunits]

Initial value:

=
    {count::mol, distance::A,  distance::B,    distance::m,    distance::nm,  distance::pm,   distance::fm, time::s,
     time::ms,   time::ns,     time::ps,       time::fs,       mass::kg,      mass::me,       mass::mp,     mass::amu,
     mass::Da,   energy::J,    energy::eV,     energy::Ry,     energy::Ha,    energy::kJ_mol, energy::K,    charge::C,
     charge::e,  pressure::Pa, pressure::bar,  pressure::Mbar, pressure::GPa, pressure::atm,  force::N,     force::pN,
     count::mol, distance::A,  distance::B,    distance::m,    distance::nm,  distance::pm,   distance::fm, time::s,
     time::ms,   time::ns,     time::ps,       time::fs,       mass::kg,      mass::me,       mass::mp,     mass::amu,
     mass::Da,   energy::J,    energy::eV,     energy::Ry,     energy::Ha,    energy::kJ_mol, energy::K,    charge::C,
     charge::e,  pressure::Pa, pressure::Mbar, pressure::GPa,  pressure::atm, force::N,       force::pN}

Definition at line 166 of file unit_conversion.h.

Referenced by convert(), and convert_array().

Namespaces

Typedefs

Enumerations

Functions

Variables