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 D | test_langevin_switching.py | 32 F1 = calc1.get_free_energy(T) / n_atoms 33 F2 = calc2.get_free_energy(T) / n_atoms
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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/plot/ |
H A D | plot_phthermo.py | 26 f = phdos.get_free_energy(tstart=2, tstop=300, num=20)
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/dports/science/py-ase/ase-3.22.0/ase/calculators/ |
H A D | harmonic.py | 45 def get_free_energy(self, T, method='classical'): member in SpringCalculator
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H A D | castep.py | 1779 def get_free_energy(self, atoms): member in Castep
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/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/ |
H A D | qha.py | 516 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
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H A D | phonons.py | 2839 def get_free_energy(self, tstart=5, tstop=300, num=50): member in PhononDos
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/dports/science/py-phonopy/phonopy-2.11.0/c/ |
H A D | phonopy.c | 53 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
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/dports/science/phonopy/phonopy-2.11.0/c/ |
H A D | phonopy.c | 53 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
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/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/ |
H A D | test_phonons.py | 393 f = phdos.get_free_energy()
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