Change gamma in Lorentzian broadening to gamma/2

AI-multimodal · Nov 6, 2023 · 6cccc69 · 6cccc69
1 parent dd590bd
commit 6cccc69
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diff --git 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
@@ -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",