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Searched refs:get_free_energy (Results 1 – 9 of 9) sorted by relevance

/dports/science/py-ase/ase-3.22.0/ase/test/md/
H A Dtest_langevin_switching.py32 F1 = calc1.get_free_energy(T) / n_atoms
33 F2 = calc2.get_free_energy(T) / n_atoms
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/plot/
H A Dplot_phthermo.py26 f = phdos.get_free_energy(tstart=2, tstop=300, num=20)
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dharmonic.py45 def get_free_energy(self, T, method='classical'): member in SpringCalculator
H A Dcastep.py1779 def get_free_energy(self, atoms): member in Castep
/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/
H A Dqha.py516 f[i] = dos.get_free_energy(tstart, tstop, num).values
547 free_energy[i] = d.get_free_energy(tstart, tstop, num).values
783 free_energy[i] = [get_free_energy(w[i], weights, t) for t in tmesh]
839 f[i] = [get_free_energy(w[i], weights, t) for t in tmesh]
844 def get_free_energy(w, weights, t): function
H A Dphonons.py2839 def get_free_energy(self, tstart=5, tstop=300, num=50): member in PhononDos
/dports/science/py-phonopy/phonopy-2.11.0/c/
H A Dphonopy.c53 static double get_free_energy(const double temperature, const double f);
385 get_free_energy(temperatures[j], f) * weights[i]; in phpy_get_thermal_properties()
902 static double get_free_energy(const double temperature, const double f) in get_free_energy() function
/dports/science/phonopy/phonopy-2.11.0/c/
H A Dphonopy.c53 static double get_free_energy(const double temperature, const double f);
385 get_free_energy(temperatures[j], f) * weights[i]; in phpy_get_thermal_properties()
902 static double get_free_energy(const double temperature, const double f) in get_free_energy() function
/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/
H A Dtest_phonons.py393 f = phdos.get_free_energy()