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Correctly calculate S(Q,w) with energy bin size
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commit 96f8dcc
Author: Rebecca Fair <[email protected]>
Date:   Mon Jul 12 16:51:22 2021 +0100

    Add missing test file

commit 3184517
Author: Rebecca Fair <[email protected]>
Date:   Mon Jul 12 16:29:13 2021 +0100

    Update test files

commit 1651407
Author: Rebecca Fair <[email protected]>
Date:   Mon Jul 12 15:46:34 2021 +0100

    Update changelog

commit 1a9c285
Author: Rebecca Fair <[email protected]>
Date:   Mon Jul 12 15:07:05 2021 +0100

    Account for ebin size in calculate_sqw_map
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@rebeccafair
rebeccafair committed Jul 13, 2021
1 parent 61f62c1 commit 9455993
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10 changes: 10 additions & 0 deletions CHANGELOG.rst
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@@ -1,6 +1,16 @@
`Unreleased <https://github.com/pace-neutrons/Euphonic/compare/v0.6.0...HEAD>`_
----------

- Bug fixes:

- The scaling of S(Q,w) as produced by ``StructureFactor.calculate_sqw_map``
was incorrect, and did not correctly scale with energy bin size (given its
units are now ``length**2/energy``). This has been fixed, and S(Q,w) scale
has changed by a factor of (hartee to energy bin unit conversion)/(energy
bin width magnitude). e.g. if using an energy bin width of 0.1 meV, the new
S(Q,w) will be scaled by 2.72e4/0.1 = 2.72e5. The original structure factors
can now be correctly recovered by multiplying S(Q,w) by the energy bin width.

`v0.6.0 <https://github.com/pace-neutrons/Euphonic/compare/v0.5.2...0.6.0>`_
------

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5 changes: 5 additions & 0 deletions euphonic/structure_factor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -276,6 +276,11 @@ def _bose_corrected_structure_factor(self, e_bins: Quantity,
np.tile(range(self.n_qpts), (3*self.crystal.n_atoms, 1)))
np.add.at(sqw_map, (first_index, p_bin), p_intensity)
np.add.at(sqw_map, (first_index, n_bin), n_intensity)
# Account for bin widths
bin_widths = np.ones(sqw_map.shape)
bin_widths[:, 1:-1] = np.tile(np.diff(e_bins_internal)[np.newaxis, :],
(self.n_qpts, 1))
sqw_map /= bin_widths
# Exclude values outside ebin range
sqw_map = sqw_map[:, 1:-1]
# Avoid issues in converting when energy is in cm^-1
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90 changes: 45 additions & 45 deletions tests_and_analysis/test/data/script_data/intensity-map.json
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Expand Up @@ -1753,15 +1753,15 @@
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}
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