From 428cfd9be39f59144bb56dfc9d575b72b3a70a44 Mon Sep 17 00:00:00 2001 From: Timothy Callow Date: Wed, 8 Nov 2023 16:04:56 +0100 Subject: [PATCH] Remove unused function --- atoMEC/mathtools.py | 31 ------------------------------- 1 file changed, 31 deletions(-) diff --git a/atoMEC/mathtools.py b/atoMEC/mathtools.py index c41a626..cbce18a 100644 --- a/atoMEC/mathtools.py +++ b/atoMEC/mathtools.py @@ -61,37 +61,6 @@ def normalize_orbs(eigfuncs_x, xgrid, grid_type): return eigfuncs_x_norm -def normalize_orbs_sgrid(eigfuncs_x, sgrid): - r""" - Normalize the KS orbitals within the chosen sphere. - - Parameters - ---------- - eigfuncs_x : ndarray - The radial KS eigenfunctions :math:`X_{nl}^{\sigma}(x)` - xgrid : ndarray - The logarithmic grid over which normalization is performed - - Returns - ------- - eigfuncs_x_norm : ndarray - The radial KS eigenfunctions normalized over the chosen sphere - """ - # initialize the normalized eigenfunctions - eigfuncs_x_norm = eigfuncs_x - - # loop over the eigenfunctions - for n in range(np.shape(eigfuncs_x)[0]): - # compute the mod squared eigenvalues - eigfuncs_sq = eigfuncs_x[n].real ** 2 + eigfuncs_x[n].imag ** 2 - # compute the intergal ampsq=4*pi*\int_dr r^2 |R(r)|^2 - ampsq = int_sphere(eigfuncs_sq, sgrid, "sqrt") - # normalize eigenfunctions - eigfuncs_x_norm[n] = eigfuncs_x[n] / sqrt(ampsq) - - return eigfuncs_x_norm - - def int_sphere(fx, xgrid, grid_type): r""" Compute integral over sphere defined by input grid.