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-8.407593172632 0.502038873143 0.164219287022 +2 1.60928500 -8.406411982169 -8.407618611633 -8.407316954267 0.507931675213 0.164170282396 +3 2.13736700 -8.406411912372 -8.407618848267 -8.407317114293 0.508479272201 0.164211974497 +0 2.66444900 -8.406413265854 -8.407620224909 -8.407318485145 0.508609614122 0.164215125555 +1 3.18587000 -8.406413233347 -8.407620196024 -8.407318455355 0.508633779286 0.164215618466 diff --git a/tests/static/v_3_1/Al_nonmag_minimize/eps.dat b/tests/static/v_3_1/Al_nonmag_minimize/eps.dat new file mode 100644 index 0000000..fdc726d --- /dev/null +++ b/tests/static/v_3_1/Al_nonmag_minimize/eps.dat @@ -0,0 +1,8 @@ +# Eigenspectrum: all energies in eV +# -ik- | i = 1 2 3 4 5 6 7 8 9 10 11 12 13 +1 -5.140038 1.419224 1.423872 1.428536 5.933779 5.939521 5.945120 7.774347 7.779574 7.784679 11.463273 11.463459 11.463596 +2 -4.019260 -1.803237 2.489787 2.496469 4.627522 4.635166 7.018586 7.023939 8.803479 9.161705 9.167992 10.894085 11.166226 +3 -2.906417 -0.705925 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a/tests/static/v_3_1/Al_nonmag_minimize/rhops.dat b/tests/static/v_3_1/Al_nonmag_minimize/rhops.dat new file mode 100644 index 0000000..386c516 --- /dev/null +++ b/tests/static/v_3_1/Al_nonmag_minimize/rhops.dat @@ -0,0 +1,1777 @@ +0.000463774768 0.0499447330244294 +0.000466579346 0.0499447331434538 +0.000469400883 0.0499447332841154 +0.000472239483 0.0499447334063516 +0.000475095249 0.0499447335501772 +0.000477968285 0.0499447336756540 +0.000480858695 0.0499447338227215 +0.000483766583 0.0499447339515524 +0.000486692057 0.0499447341018224 +0.000489635222 0.0499447342342575 +0.000492596185 0.0499447343875445 +0.000495575053 0.0499447345239969 +0.000498571936 0.0499447346799727 +0.000501586942 0.0499447348210101 +0.000504620180 0.0499447349792265 +0.000507671762 0.0499447351255387 +0.000510741797 0.0499447352854796 +0.000513830397 0.0499447354378107 +0.000516937675 0.0499447355989736 +0.000520063744 0.0499447357580148 +0.000523208717 0.0499447359200260 +0.000526372708 0.0499447360862643 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0.000002010194 +16.964004516665 0.000001823226 +17.105285308119 0.000001652418 +17.247742723997 0.000001496490 +17.391386563543 0.000001354251 +17.536226707612 0.000001224597 +17.682273119350 0.000001106504 +17.829535844879 0.000000999025 +17.978025013987 0.000000901280 diff --git a/tests/static/v_3_1/Fe_mag_minimize/energy-structOpt.dat b/tests/static/v_3_1/Fe_mag_minimize/energy-structOpt.dat new file mode 100644 index 0000000..6e32b85 --- /dev/null +++ b/tests/static/v_3_1/Fe_mag_minimize/energy-structOpt.dat @@ -0,0 +1,2 @@ +0 -248.863276363323 +1 -248.863276373111 diff --git a/tests/static/v_3_1/Fe_mag_minimize/energy.dat b/tests/static/v_3_1/Fe_mag_minimize/energy.dat new file mode 100644 index 0000000..eaf6357 --- /dev/null +++ b/tests/static/v_3_1/Fe_mag_minimize/energy.dat @@ -0,0 +1,13 @@ +0 0.59086900 -248.942898663933 -248.943301947870 -248.943201126886 -27.833789918419 0.054869568343 +1 1.23755700 -249.414345022876 -249.415041422442 -249.414867322550 -37.535242067225 0.094749976486 +2 1.82136000 -248.862365900232 -248.862835755003 -248.862718291310 -30.225936076940 0.063926990664 +3 2.41470300 -248.895729046080 -248.896452648687 -248.896271748036 -30.645652181801 0.098451138446 +4 3.00929100 -248.862903118124 -248.863330008588 -248.863223285972 -30.610488094742 0.058081399584 +5 3.61547000 -248.862845234031 -248.863271811715 -248.863165167294 -30.630966546177 0.058038843780 +6 4.20766100 -248.862871313380 -248.863295531975 -248.863189477326 -30.638775751107 0.057717873318 +7 4.85223700 -248.862852038145 -248.863276215052 -248.863170170825 -30.629348780872 0.057712201303 +8 5.51490000 -248.862852390008 -248.863276363323 -248.863170369994 -30.630075518676 0.057684501290 +0 6.02077500 -248.862852653060 -248.863276599338 -248.863170612768 -30.630584800614 0.057680822611 +1 6.58470300 -248.862940412500 -248.863364655840 -248.863258595005 -30.629974992644 0.057721240008 +2 7.13271100 -248.862851841091 -248.863275814286 -248.863169820987 -30.629943483043 0.057684484853 +3 7.67280700 -248.862852466372 -248.863276373111 -248.863170396426 -30.631300486295 0.057675443072 diff --git a/tests/static/v_3_1/Fe_mag_minimize/eps.0.dat b/tests/static/v_3_1/Fe_mag_minimize/eps.0.dat new file mode 100644 index 0000000..0a8184a --- /dev/null +++ b/tests/static/v_3_1/Fe_mag_minimize/eps.0.dat @@ -0,0 +1,6 @@ +# Eigenspectrum: all energies in eV +# -ik- | i = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 +1 -82.404542 -82.308941 -48.455557 -48.455557 -48.380868 -48.271286 -48.195335 -48.195335 -1.685538 1.415866 1.415866 3.286135 3.286135 4.055783 4.526850 4.526850 4.602870 5.573362 5.573362 13.981033 13.981033 15.037006 23.465449 23.465449 26.514378 26.514378 28.005011 +2 -82.373468 -82.333766 -48.471882 -48.392658 -48.376727 -48.293306 -48.269239 -48.218072 0.312077 1.833177 2.159483 2.983534 3.211003 3.560151 4.144555 4.499649 4.825647 5.132357 5.413959 8.203434 17.053709 17.589636 21.259782 22.141358 25.079197 26.495261 28.600493 +3 -82.358772 -82.342063 -48.524860 -48.496260 -48.349063 -48.295144 -48.223898 -48.197696 1.076511 1.469636 2.559066 2.712287 3.357139 3.771090 4.532893 4.634402 4.732737 5.552889 6.385332 8.765748 12.820253 15.776105 19.297567 22.555399 24.073767 25.605125 29.844253 +4 -82.350966 -82.343446 -48.470652 -48.425383 -48.425383 -48.290679 -48.290679 -48.245962 2.111812 2.436016 2.436016 2.548448 2.768226 2.768226 4.754654 4.754654 4.831627 4.831627 8.934821 12.395308 12.395308 14.693373 17.125464 17.125464 18.200070 21.551267 35.869149 diff --git a/tests/static/v_3_1/Fe_mag_minimize/eps.1.dat b/tests/static/v_3_1/Fe_mag_minimize/eps.1.dat new file mode 100644 index 0000000..03e3437 --- /dev/null +++ b/tests/static/v_3_1/Fe_mag_minimize/eps.1.dat @@ -0,0 +1,6 @@ +# Eigenspectrum: all energies in eV +# -ik- | i = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 +1 -79.820720 -79.717203 -45.955503 -45.955503 -45.873086 -45.753286 -45.669017 -45.669017 -1.559873 3.214190 3.214190 5.054180 5.054180 5.909645 6.407412 7.228205 7.228205 7.598350 7.598350 14.649088 14.649088 15.580002 24.118178 24.118178 26.698386 26.698386 28.946084 +2 -79.786950 -79.744027 -45.974659 -45.887860 -45.868508 -45.776743 -45.750012 -45.694255 0.583839 3.034896 4.056536 4.785391 4.869128 5.292486 6.447292 6.505136 6.862330 7.495040 7.713897 9.697450 17.862456 18.222725 21.850359 22.668056 25.548980 26.915070 28.817656 +3 -79.770898 -79.752968 -46.033865 -46.002314 -45.837788 -45.778393 -45.700263 -45.671755 1.889791 2.798611 4.174232 4.332070 4.848231 4.867149 6.888068 7.149647 7.514946 7.766996 8.179686 9.987803 14.028624 16.672570 19.854944 22.826734 24.669215 25.894837 30.286817 +4 -79.762215 -79.754437 -45.974053 -45.923919 -45.923919 -45.774504 -45.774504 -45.724580 3.351728 3.517325 3.905691 3.905691 4.112143 4.112143 7.447859 7.447859 7.500914 7.500914 10.342646 13.365364 13.365364 15.527890 17.800397 17.800397 18.823951 22.063922 35.905438 diff --git a/tests/static/v_3_1/Fe_mag_minimize/fftwisdom.dat b/tests/static/v_3_1/Fe_mag_minimize/fftwisdom.dat new file mode 100644 index 0000000..e69de29 diff --git a/tests/static/v_3_1/Fe_mag_minimize/residue.dat b/tests/static/v_3_1/Fe_mag_minimize/residue.dat new file mode 100644 index 0000000..6658342 --- /dev/null +++ b/tests/static/v_3_1/Fe_mag_minimize/residue.dat @@ -0,0 +1,13 @@ +0 0.0362999 0.0365358 +1 0.0774954 0.0176121 +2 0.00576197 0.00273339 +3 0.0331752 0.0166235 +4 0.00331879 0.00211819 +5 0.000812977 0.000789319 +6 0.000897378 0.00056044 +7 0.000229303 0.00024022 +8 0.000115313 0.000105744 +0 0.000108182 6.52554e-05 +1 0.00170848 0.00085277 +2 6.36186e-05 3.73341e-05 +3 4.99087e-05 3.04379e-05 diff --git a/tests/static/v_3_1/Fe_mag_minimize/rhops.dat b/tests/static/v_3_1/Fe_mag_minimize/rhops.dat new file mode 100644 index 0000000..7a80225 --- /dev/null +++ b/tests/static/v_3_1/Fe_mag_minimize/rhops.dat @@ -0,0 +1,1320 @@ +0.000318991548 0.9093985994100059 +0.000321648195 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+17.978025013987 -0.0000000000293346 diff --git a/tests/unit/test_output.py b/tests/unit/test_output.py index 9b75af2..884ad4f 100644 --- a/tests/unit/test_output.py +++ b/tests/unit/test_output.py @@ -1,6 +1,7 @@ import unittest import os from stinx import output +import numpy as np class TestOutput(unittest.TestCase): @@ -15,11 +16,33 @@ def _find_file(self, file_name): if file_name in files: yield os.path.join(root, file_name) - def test_output(self): + def test_energy_dat(self): + counter = 0 for file in self._find_file("energy.dat"): energy = output.collect_energy_dat(file) self.assertTrue("scf_energy_free" in energy) self.assertIsInstance(energy["scf_energy_free"], list) + self.assertLess( + energy["scf_energy_free"][-1][-1], + energy["scf_energy_zero"][-1][-1] + ) + self.assertLess( + energy["scf_energy_zero"][-1][-1], + energy["scf_energy_int"][-1][-1] + ) + counter += 1 + self.assertGreater(counter, 0) + + def test_residue(self): + counter = 0 + for file in self._find_file("residue.dat"): + residue = output.collect_residue_dat(file) + counter += 1 + self.assertGreater(len(residue), 0) + self.assertGreater(len(residue["scf_residue"]), 0) + self.assertGreater(len(residue["scf_residue"][-1]), 0) + self.assertGreater(np.min(residue["scf_residue"][-1]), 0) + self.assertGreater(counter, 0) if __name__ == "__main__":