From 6cccc69f80c4f745d0ce9354ca47c61880347f52 Mon Sep 17 00:00:00 2001 From: Xuance Jiang Date: Mon, 6 Nov 2023 16:44:12 -0500 Subject: [PATCH] Change gamma in Lorentzian broadening to gamma/2 --- lightshow/postprocess/broaden.py | 4 ++-- notebooks/01_Ti_K_anatase_broaden.ipynb | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/lightshow/postprocess/broaden.py b/lightshow/postprocess/broaden.py index d71362d5..c7104639 100644 --- a/lightshow/postprocess/broaden.py +++ b/lightshow/postprocess/broaden.py @@ -53,7 +53,7 @@ def lorentz_broaden(x, xin, yin, gamma): yin : numpy.ndarray The input spectrum. gamma : float - Lorentzian broadening gamma. + Lorentzian broadening Gamma or the full-width at half-maximum (FWHM) Returns ------- @@ -63,7 +63,7 @@ def lorentz_broaden(x, xin, yin, gamma): x1, x2 = np.meshgrid(x, xin) dx = xin[-1] - xin[0] - return np.dot(cauchy.pdf(x1, x2, gamma).T, yin) / len(xin) * dx + return np.dot(cauchy.pdf(x1, x2, gamma / 2.0).T, yin) / len(xin) * dx def voigt_broaden(x, xin, yin, sigma, gamma): diff --git a/notebooks/01_Ti_K_anatase_broaden.ipynb b/notebooks/01_Ti_K_anatase_broaden.ipynb index aabab345..76a8dc83 100644 --- a/notebooks/01_Ti_K_anatase_broaden.ipynb +++ b/notebooks/01_Ti_K_anatase_broaden.ipynb @@ -284,8 +284,8 @@ "ax.plot(experimental_spectrum[:, 0], experimental_spectrum[:, 1], label='Experiment')\n", "ax.plot(vasp_spectrum.spectrum[:, 0], vasp_spectrum.spectrum[:, 1], label='VASP')\n", "ax.plot(x, vasp_spectrum_G_broadened, label=r'VASP (G; $\\sigma=1$)')\n", - "ax.plot(x, vasp_spectrum_L_broadened, label=r'VASP (L; $\\gamma=1$)')\n", - "ax.plot(x, vasp_spectrum_V_broadened, label=r'VASP (V; $\\gamma=\\sigma=0.5$)')\n", + "ax.plot(x, vasp_spectrum_L_broadened, label=r'VASP (L; $\\Gamma=1$)')\n", + "ax.plot(x, vasp_spectrum_V_broadened, label=r'VASP (V; $\\Gamma=\\sigma=0.5$)')\n", "ax.plot(x, vasp_spectrum_EDV_broadened, label=r'VASP (EDV; $\\sigma=0.2;\\alpha=0.025$)')\n", "\n", "\n",