From 5a923afa96deaac0cecd2facec836d476e44ef47 Mon Sep 17 00:00:00 2001 From: "Haoyu (Daniel)" Date: Mon, 5 Aug 2024 20:24:50 +0800 Subject: [PATCH] Revert "pre-commit auto-fixes" This reverts commit f6a72758d485793152e438e0c78c27a21178b894. --- src/pymatgen/electronic_structure/dos.py | 4 ++-- src/pymatgen/phonon/dos.py | 10 +++++----- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/pymatgen/electronic_structure/dos.py b/src/pymatgen/electronic_structure/dos.py index da3dbc261f5..6e1f97af123 100644 --- a/src/pymatgen/electronic_structure/dos.py +++ b/src/pymatgen/electronic_structure/dos.py @@ -903,7 +903,7 @@ def get_band_filling( # Only integrate up to Fermi level energies = dos.energies - dos.efermi - return np.trapezoid(dos_densities[energies < 0], x=energies[energies < 0]) / np.trapezoid( + return np.trapz(dos_densities[energies < 0], x=energies[energies < 0]) / np.trapz( dos_densities, x=energies ) @@ -1101,7 +1101,7 @@ def get_n_moment( p = energies # Take the nth moment - return np.trapezoid(p**n * dos_densities, x=energies) / np.trapezoid(dos_densities, x=energies) + return np.trapz(p**n * dos_densities, x=energies) / np.trapz(dos_densities, x=energies) def get_hilbert_transform( self, diff --git a/src/pymatgen/phonon/dos.py b/src/pymatgen/phonon/dos.py index 25183360adf..e4e26c192d4 100644 --- a/src/pymatgen/phonon/dos.py +++ b/src/pymatgen/phonon/dos.py @@ -194,7 +194,7 @@ def csch2(x): return 1.0 / (np.sinh(x) ** 2) wd2kt = freqs / (2 * BOLTZ_THZ_PER_K * temp) - cv = np.trapezoid(wd2kt**2 * csch2(wd2kt) * dens, x=freqs) + cv = np.trapz(wd2kt**2 * csch2(wd2kt) * dens, x=freqs) cv *= const.Boltzmann * const.Avogadro if structure: @@ -228,7 +228,7 @@ def entropy(self, temp: float | None = None, structure: Structure | None = None, dens = self._positive_densities wd2kt = freqs / (2 * BOLTZ_THZ_PER_K * temp) - entropy = np.trapezoid((wd2kt * 1 / np.tanh(wd2kt) - np.log(2 * np.sinh(wd2kt))) * dens, x=freqs) + entropy = np.trapz((wd2kt * 1 / np.tanh(wd2kt) - np.log(2 * np.sinh(wd2kt))) * dens, x=freqs) entropy *= const.Boltzmann * const.Avogadro @@ -263,7 +263,7 @@ def internal_energy(self, temp: float | None = None, structure: Structure | None dens = self._positive_densities wd2kt = freqs / (2 * BOLTZ_THZ_PER_K * temp) - e_phonon = np.trapezoid(freqs * 1 / np.tanh(wd2kt) * dens, x=freqs) / 2 + e_phonon = np.trapz(freqs * 1 / np.tanh(wd2kt) * dens, x=freqs) / 2 e_phonon *= THZ_TO_J * const.Avogadro @@ -298,7 +298,7 @@ def helmholtz_free_energy(self, temp: float | None = None, structure: Structure dens = self._positive_densities wd2kt = freqs / (2 * BOLTZ_THZ_PER_K * temp) - e_free = np.trapezoid(np.log(2 * np.sinh(wd2kt)) * dens, x=freqs) + e_free = np.trapz(np.log(2 * np.sinh(wd2kt)) * dens, x=freqs) e_free *= const.Boltzmann * const.Avogadro * temp @@ -325,7 +325,7 @@ def zero_point_energy(self, structure: Structure | None = None) -> float: freqs = self._positive_frequencies dens = self._positive_densities - zpe = 0.5 * np.trapezoid(freqs * dens, x=freqs) + zpe = 0.5 * np.trapz(freqs * dens, x=freqs) zpe *= THZ_TO_J * const.Avogadro if structure: