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Remove normalize_orbs_sgrid function #218

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Nov 8, 2023
Merged

Remove normalize_orbs_sgrid function #218

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31 changes: 0 additions & 31 deletions atoMEC/mathtools.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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.
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