sportran.current.units.heat¶
Functions
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Conversion factor for the thermal conductivity from GPUMD units to SI units. |
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Conversion factor for the thermal conductivity from METAL LAMMPS units to SI units. |
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Conversion factor for the thermal conductivity from Quantum Espresso PW/HARTREE-HEATCURRENT units to SI units. INPUT: TEMPERATURE [K] VOLUME cell VOLUME [A^3] The input current is in units of Rydberg atomic units. Current is EXTENSIVE Rydberg atomic units for the energy current are: Ry * a_0 / tau_{a.u.} where Ry = 13.606eV = 2.1799 10^{-18} J a0 = 5.2918 10^{-11}m tau_{a.u.} = 4.8378 10^{-17} s. |
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Conversion factor for the thermal conductivity from REAL LAMMPS units to SI units. |
- sportran.current.units.heat.scale_kappa_gpumd(TEMPERATURE, VOLUME)¶
Conversion factor for the thermal conductivity from GPUMD units to SI units. INPUT: TEMPERATURE [K] VOLUME cell VOLUME [A^3] Note that units for time are derived from energy [eV], mass [amu] and position [A]. Therefore, units for square velocity are [eV/amu]. The input current is in units of eV ^ {3/2} / atomic_mass_unit ^ {1/2}. Current is EXTENSIVE
- sportran.current.units.heat.scale_kappa_metal(TEMPERATURE, VOLUME)¶
Conversion factor for the thermal conductivity from METAL LAMMPS units to SI units. INPUT: TEMPERATURE [K] VOLUME cell VOLUME [A^3] The input current is in units of eV * Angstrom/picosecond. Current is EXTENSIVE
- sportran.current.units.heat.scale_kappa_qepw(TEMPERATURE, VOLUME)¶
Conversion factor for the thermal conductivity from Quantum Espresso PW/HARTREE-HEATCURRENT units to SI units. INPUT: TEMPERATURE [K] VOLUME cell VOLUME [A^3] The input current is in units of Rydberg atomic units. Current is EXTENSIVE Rydberg atomic units for the energy current are: Ry * a_0 / tau_{a.u.} where
Ry = 13.606eV = 2.1799 10^{-18} J a0 = 5.2918 10^{-11}m tau_{a.u.} = 4.8378 10^{-17} s
- sportran.current.units.heat.scale_kappa_real(TEMPERATURE, VOLUME)¶
Conversion factor for the thermal conductivity from REAL LAMMPS units to SI units. INPUT: TEMPERATURE [K] VOLUME cell VOLUME [A^3] The input current is in units of kcal/mole * Angstrom/femtosecond. Current is EXTENSIVE