From 9455993743ea9f1120cf0351cf9818e6163fac10 Mon Sep 17 00:00:00 2001 From: Rebecca Fair Date: Tue, 13 Jul 2021 09:43:03 +0100 Subject: [PATCH] Correctly calculate S(Q,w) with energy bin size commit 96f8dcc6cf0e4ed96069f79c103a53bdb98d15b7 Author: Rebecca Fair Date: Mon Jul 12 16:51:22 2021 +0100 Add missing test file commit 318451747e5c1092a151d3796003bb4ddc62cf6b Author: Rebecca Fair Date: Mon Jul 12 16:29:13 2021 +0100 Update test files commit 16514071ebb96ebc2b79a9ddb841475a4d838ca5 Author: Rebecca Fair Date: Mon Jul 12 15:46:34 2021 +0100 Update changelog commit 1a9c2858fc0bb92ffbec1fd668223a55cc236f73 Author: Rebecca Fair Date: Mon Jul 12 15:07:05 2021 +0100 Account for ebin size in calculate_sqw_map --- CHANGELOG.rst | 10 + euphonic/structure_factor.py | 5 + .../test/data/script_data/intensity-map.json | 90 +- .../test/data/script_data/powder-map.json | 162 +- ...artz_666_300K_sf_1d_average_noweights.json | 232 +- ...z_666_300K_sf_1d_average_with_weights.json | 234 +- .../CaHgO2_300K_bose_negative_e_sqw.json | 398 +- .../data/spectrum2d/CaHgO2_300K_bose_sqw.json | 190 +- .../data/spectrum2d/La2Zr2O7_cut_sqw.json | 603 - .../La2Zr2O7_cut_sqw_uneven_bins.json | 471 + ...rtz_bandstructure_0.1ang_xbroaden_sqw.json | 16768 +++--- ...rtz_bandstructure_100K_bose_no_dw_sqw.json | 6804 +-- ...ndstructure_2meV_0.1ang_xybroaden_sqw.json | 35428 ++++++------ ...uartz_bandstructure_2meV_ybroaden_sqw.json | 28432 +++++----- .../spectrum2d/quartz_bandstructure_sqw.json | 6784 +-- ...z_bandstructure_xybroaden_lorentz_sqw.json | 45198 ++++++++-------- .../euphonic_test/test_structure_factor.py | 6 +- 17 files changed, 70850 insertions(+), 70965 deletions(-) delete mode 100644 tests_and_analysis/test/data/spectrum2d/La2Zr2O7_cut_sqw.json create mode 100644 tests_and_analysis/test/data/spectrum2d/La2Zr2O7_cut_sqw_uneven_bins.json diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 8e87d3f49..f1110b58b 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,16 @@ `Unreleased `_ ---------- +- 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 `_ ------ diff --git a/euphonic/structure_factor.py b/euphonic/structure_factor.py index e1532e2fe..08230c280 100644 --- a/euphonic/structure_factor.py +++ b/euphonic/structure_factor.py @@ -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 diff --git a/tests_and_analysis/test/data/script_data/intensity-map.json b/tests_and_analysis/test/data/script_data/intensity-map.json index 210c57c76..7ac6f8efd 100644 --- a/tests_and_analysis/test/data/script_data/intensity-map.json +++ b/tests_and_analysis/test/data/script_data/intensity-map.json @@ -1753,15 +1753,15 @@ "data_1": [ 0.0, 0.0, - 1.910046787603372e-31, + 4.965648221904206e-27, 0.0, - 3.3022923914276934e-30, - 3.335834130111605e-05, + 8.585141708636422e-26, + 0.8672341915529949, 0.0, 0.0, 0.0, 0.0, - 5.5995216275008715e-33, + 1.4557368329182363e-28, 0.0, 0.0, 0.0, @@ -1855,8 +1855,8 @@ 0.0, 0.0, 0.0, - 1.4208192127335206e-37, - 8.323814193018447e-14, + 3.693777787616434e-33, + 2.1639853753994255e-09, 0.0, 0.0, 0.0, @@ -1936,7 +1936,7 @@ 0.0, 0.0, 0.0, - 8.100880178994279e-38, + 2.1060280574150785e-33, 0.0, 0.0, 0.0, @@ -1976,15 +1976,15 @@ 0.0, 0.0, 0.0, - 3.312500736635406e-37, - 2.6530355836422666e-36, - 1.3916365231259326e-36, + 8.611680875927013e-33, + 6.897234933753515e-32, + 3.617910027883633e-32, 0.0, 0.0, 0.0, 0.0, 0.0, - 1.695040968507659e-05, + 0.4406686383785358, 0.0, 0.0, 0.0, @@ -2076,7 +2076,7 @@ 0.0, 0.0, 0.0, - 1.9345231912280533e-05, + 0.5029280804585545, 0.0, 0.0, 0.0, @@ -2084,10 +2084,10 @@ 0.0, 0.0, 0.0, - 9.1853085991284e-37, - 1.539009720557996e-36, - 1.5989790527202533e-36, - 3.7707752625003375e-38, + 2.3879525679123894e-32, + 4.001043813157597e-32, + 4.1569492127284314e-32, + 9.803081054851692e-34, 0.0, 0.0, 0.0, @@ -2151,14 +2151,14 @@ 0.0, 0.0, 0.0, - 1.9356461157747485e-10, - 2.5476642774169297e-10, + 5.032200130077893e-06, + 6.623295654991611e-06, 0.0, 0.0, 0.0, 0.0, 0.0, - 1.6987017718767695e-05, + 0.4416203565175126, 0.0, 0.0, 0.0, @@ -2250,7 +2250,7 @@ 0.0, 0.0, 0.0, - 1.9399042940996047e-05, + 0.5043270338286722, 0.0, 0.0, 0.0, @@ -2259,8 +2259,8 @@ 0.0, 0.0, 0.0, - 1.153293863690975e-11, - 5.905625722471298e-12, + 2.99827818917243e-07, + 1.5353163104877042e-07, 0.0, 0.0, 0.0, @@ -2324,15 +2324,15 @@ "data_1": [ 0.0, 0.0, - 5.8785865389299496e-30, + 1.5282867929625357e-25, 0.0, - 5.0000763487604064e-29, - 0.0004579894424086163, + 1.2998959183487368e-24, + 11.906590325993065, 0.0, 0.0, 0.0, 0.0, - 3.779337005832797e-32, + 9.825339465395022e-28, 0.0, 0.0, 0.0, @@ -2426,8 +2426,8 @@ 0.0, 0.0, 0.0, - 2.758205360650252e-37, - 1.0487235807442378e-13, + 7.170650286501513e-33, + 2.7264213723926165e-09, 0.0, 0.0, 0.0, @@ -2507,7 +2507,7 @@ 0.0, 0.0, 0.0, - 8.600087358640515e-38, + 2.235809550730358e-33, 0.0, 0.0, 0.0, @@ -2547,15 +2547,15 @@ 0.0, 0.0, 0.0, - 4.22638813899609e-37, - 3.388434597154034e-36, - 1.779515486780818e-36, + 1.0987561605135242e-32, + 8.809090092242473e-32, + 4.6262991933677097e-32, 0.0, 0.0, 0.0, 0.0, 0.0, - 2.160698551353598e-05, + 0.5617280680889707, 0.0, 0.0, 0.0, @@ -2647,7 +2647,7 @@ 0.0, 0.0, 0.0, - 2.468404353435372e-05, + 0.6417239498073527, 0.0, 0.0, 0.0, @@ -2655,10 +2655,10 @@ 0.0, 0.0, 0.0, - 1.1755438113056181e-36, - 1.9674306311132863e-36, - 2.0414655267408218e-36, - 4.809532366508667e-38, + 3.056122538079058e-32, + 5.114831991820366e-32, + 5.307304370098081e-32, + 1.2503592058030512e-33, 0.0, 0.0, 0.0, @@ -2722,14 +2722,14 @@ 0.0, 0.0, 0.0, - 2.454012524005314e-10, - 3.2352995310516923e-10, + 6.379824308726786e-06, + 8.410976876567586e-06, 0.0, 0.0, 0.0, 0.0, 0.0, - 2.1521086069035152e-05, + 0.5594948954430622, 0.0, 0.0, 0.0, @@ -2821,7 +2821,7 @@ 0.0, 0.0, 0.0, - 2.4604727792443716e-05, + 0.639661937110383, 0.0, 0.0, 0.0, @@ -2830,8 +2830,8 @@ 0.0, 0.0, 0.0, - 1.4675046967553063e-11, - 7.510167048164069e-12, + 3.8151484745682423e-07, + 1.952457284866418e-07, 0.0, 0.0, 0.0, @@ -8046,4 +8046,4 @@ 2.0473330625824127 ] } -} +} \ No newline at end of file diff --git a/tests_and_analysis/test/data/script_data/powder-map.json b/tests_and_analysis/test/data/script_data/powder-map.json index a8c46ebfe..4d831259c 100644 --- a/tests_and_analysis/test/data/script_data/powder-map.json +++ b/tests_and_analysis/test/data/script_data/powder-map.json @@ -654,7 +654,7 @@ 0.0, 0.0, 0.0, - 1.5237663317470336e-07, + 0.023487556728259588, 0.0, 0.0, 0.0, @@ -664,7 +664,7 @@ 0.0, 0.0, 0.0, - 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- 2.9197346985961623e-05, - 8.556809843903761e-07, - 6.21489435734033e-07, - 8.314706360571456e-06, + 4.500521696533368, + 0.1318959163451228, + 0.09579728908356255, + 1.2816409790262107, 0.0, 0.0, - 5.483045143749902e-06, + 0.8451645844529327, 0.0, 0.0, 0.0, 0.0, 0.0, - 6.121697296841716e-06, + 0.9436073598499386, 0.0, 0.0, 0.0, 0.0, - 9.009551306938033e-06, + 1.3887453936277465, 0.0, 0.0, 0.0, @@ -732,7 +732,7 @@ 0.0, 0.0, 0.0, - 4.840152858215521e-07, + 0.07460682288500571, 0.0, 0.0, 0.0, @@ -741,40 +741,40 @@ 0.0, 0.0, 0.0, - 5.610044900183913e-07, + 0.08647405123466595, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, - 3.075369666480438e-34, + 4.740419708513441e-29, 0.0, 0.0, 0.0, 0.0, - 2.3946297422812015e-07, + 0.0369111724961942, 0.0, - 7.489662879276152e-07, - 2.827600436770483e-07, + 0.11544675721430848, + 0.04358504600069116, 0.0, 0.0, 0.0, 0.0, 0.0, - 2.0576437306331385e-07, + 0.0317168209080874, 0.0, 0.0, 0.0, 0.0, 0.0, - 8.615234773042203e-07, + 0.13279648673370095, 0.0, 0.0, 0.0, 0.0, 0.0, - 4.7007143514561745e-07, + 0.07245749738188814, 0.0, 0.0, 0.0, @@ -789,14 +789,14 @@ 0.0, 0.0, 0.0, - 1.534058333728548e-06, + 0.23646199149575417, 0.0, 0.0, 0.0, 0.0, 0.0, - 2.789207894903019e-06, - 2.180791373143156e-05, + 0.42993257754509484, + 3.361503665097521, 0.0, 0.0, 0.0, @@ -827,7 +827,7 @@ "data_2": [ 0.0, 0.0, - 6.936512952535646e-05 + 10.69204234760826 ] }, "NaCl_prim phonopy_nacl.yaml --v-min=0 --v-max=1e-10 --npts=10 --npts-min=10 --q-spacing=1": { @@ -1368,7 +1368,7 @@ 0.0, 0.0, 0.0, - 1.0456116695297928e-08, + 0.0016117210947727085, 0.0, 0.0, 0.0, @@ -1378,7 +1378,7 @@ 0.0, 0.0, 0.0, - 3.812007917850875e-08, + 0.005875884665101077, 0.0, 0.0, 0.0, @@ -1393,52 +1393,52 @@ 0.0, 0.0, 0.0, - 1.5325977732306172e-07, + 0.023623685856798707, 0.0, - 7.305768472555097e-07, + 0.11261218197801433, 0.0, 0.0, 0.0, 0.0, 0.0, - 1.2877593650517076e-05, - 3.8722053453563513e-07, + 1.984971088337503, + 0.059686738588227865, 0.0, 0.0, - 1.8700652778408846e-06, - 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0.0, - 2.0463516868215532e-05 + 3.1542763695982887 ] }, "graphite graphite.castep_bin -w dos --y-label=DOS --title=DOS TITLE --npts=10 --npts-min=10 --q-spacing=1": { @@ -4062,4 +4062,4 @@ 6.936512952535646e-05 ] } -} +} \ No newline at end of file diff --git a/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_noweights.json b/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_noweights.json index dba995db0..70e6d906c 100644 --- a/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_noweights.json +++ b/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_noweights.json @@ -1,6 +1,6 @@ { "__euphonic_class__": "Spectrum1D", - "__euphonic_version__": "0.5.2+7.gae1c1ff.dirty", + "__euphonic_version__": "0.6.0+1.gccf1706.dirty", "x_data": [ 0.0, 8.0, @@ -164,110 +164,110 @@ "y_data": [ 0.0, 0.0, - 1.2993936914735249e-19, - 1.3451893960109119e-18, - 2.417484505014016e-18, - 6.887925581706777e-18, - 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a/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_with_weights.json b/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_with_weights.json index 1c6fe8370..9d1f490dc 100644 --- a/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_with_weights.json +++ b/tests_and_analysis/test/data/spectrum1d/quartz_666_300K_sf_1d_average_with_weights.json @@ -1,6 +1,6 @@ { "__euphonic_class__": "Spectrum1D", - "__euphonic_version__": "0.5.2+7.gae1c1ff.dirty", + "__euphonic_version__": "0.6.0+1.gccf1706.dirty", "x_data": [ 0.0, 1.0, @@ -163,109 +163,109 @@ "y_data": [ 0.0, 0.0, - 6.113518225299055e-19, - 6.3289824654034034e-18, - 2.0334997502313312e-17, - 3.6473715829611396e-17, - 7.809718618520917e-17, - 1.1716317154080155e-16, - 3.5597687226662584e-16, - 5.731563208348427e-16, - 5.422564495622976e-17, - 1.4449938811619187e-16, - 1.9853775526875828e-16, - 2.8809788098793984e-16, - 3.0260022182040726e-16, - 1.2634664723605856e-16, - 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'La2Zr2O7_cut_sqw_uneven_bins.json', + np.concatenate((np.arange(0, 50), + np.arange(50, 95, 2)))*ureg('meV'), + {'calc_bose': 'False'})]) def test_calculate_sqw_map(self, material, sf_json, expected_sqw_json, ebins, kwargs): sf = get_sf(material, sf_json)