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janssenhenning committed May 15, 2023
1 parent 78e1247 commit 3121140
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion masci_tools/tools/greensf_calculations.py
Original file line number Diff line number Diff line change
Expand Up @@ -341,7 +341,9 @@ def calculate_bxc_mmp_matrix(file: FileLike, radial_mesh_points: int = 4000, cut
for lpot in range(2 * lrep + 1):
for mpot in range(-lpot, lpot + 1):
lm = lpot * (lpot + 1) + mpot
bxc_interpolated = interp1d(logmesh_atomtype[:meshpoints], bxc_atomtype[lm, :meshpoints], fill_value='extrapolate')
bxc_interpolated = interp1d(logmesh_atomtype[:meshpoints],
bxc_atomtype[lm, :meshpoints],
fill_value='extrapolate')
bxc_integrated = np.trapz(bxc_interpolated(rmesh), rmesh)

for m in range(2 * lrep + 1):
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