| /dports/science/py-abipy/abipy-0.9.0/abipy/examples/plot/ |
| H A D | plot_phonons_msqd.py | 23 dos_method = "tetra" variable
24 phbst_file, phdos_file = ddb.anaget_phbst_and_phdos_files(nqsmall=4, dos_method=dos_method, ndivsm=…
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| /dports/science/py-abipy/abipy-0.9.0/abipy/panels/ |
| H A D | ddb.py | 27 …dos_method = param.ObjectSelector(default="tetra", objects=["tetra", "gaussian"], doc="Integration… variable in DdbFilePanel
99 dos_method=self.dos_method, lo_to_splitting=self.lo_to_splitting,
150 dos_method=self.dos_method, ngqpt=None,
156 dos_method=self.dos_method, ngqpt=None,
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/test_rmg_input_files/ |
| H A D | Si_8atoms_EXX_kpoints_input | 57 #dos_method = "tetrahedra"
58 dos_method = "Gaussian"
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| /dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/ |
| H A D | test_ddb.py | 230 c = ddb.anacompare_phdos(nqsmalls=[2, 3, 4], dos_method="gaussian", dipdip=0, asr=0,
338 nqsmall=2, ndivsm=5, dos_method="tetra", ngqpt=None, verbose=2)
344 nqsmall=0, ndivsm=5, dos_method="tetra", ngqpt=None, verbose=2)
348 nqsmall=0, ndivsm=5, dos_method="gaussian", ngqpt=None, verbose=2)
552 for dos_method in ("tetra", "gaussian"):
555 dipdip=0, chneut=0, dos_method=dos_method, lo_to_splitting=False, verbose=1)
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| /dports/science/py-abipy/abipy-0.9.0/abipy/scripts/ |
| H A D | abiview.py | 170 … ndivsm = 20; asr = 2; chneut = 1; dipdip = 1; dos_method = "tetra"; lo_to_splitting = "automatic"
179 … nqsmall=nqsmall, ndivsm=ndivsm, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method,
273 nqsmall=10, ndivsm=20, dos_method="tetra", ngqpt=None,
289 nqsmall=10, ndivsm=20, dos_method="tetra", ngqpt=None,
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| H A D | abinp.py | 239 qptbounds=None, asr=2, chneut=0, dipdip=1, dos_method="tetra", lo_to_splitting=False,
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| /dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/ |
| H A D | ddb.py | 1017 … dos_method="tetra", lo_to_splitting="automatic", ngqpt=None, qptbounds=None, argument
1076 … asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method, lo_to_splitting=lo_to_splitting,
1141 nqsmall=10, ndivsm=20, dos_method="tetra", ngqpt=None, argument
1175 … nqsmall=nqsmall, ndivsm=ndivsm, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method,
1190 nqsmall=10, ndivsm=20, dos_method="tetra", ngqpt=None, argument
1225 … nqsmall=nqsmall, ndivsm=ndivsm, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method,
1239 def anacompare_phdos(self, nqsmalls, asr=2, chneut=1, dipdip=1, dos_method="tetra", ngqpt=None, argument
1270 …nqsmall=nqsmall, ndivsm=1, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method, ngqpt=ngq…
1354 nqsmall=0, ndivsm=ndivsm, asr=asr, chneut=chneut, dipdip=dipdip, dos_method="tetra",
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| H A D | gruneisen.py | 672 … dos_method="tetra", lo_to_splitting="automatic", ngqpt=None, qptbounds=None, anaddb_kwargs=None, argument
727 …1shft=(0, 0, 0), qptbounds=qptbounds, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method,
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| H A D | qha.py | 1013 dos_method="tetra", lo_to_splitting="automatic", ngqpt=None, qptbounds=None,
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| /dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/ |
| H A D | itest_phonons.py | 112 scf_input.structure, ngqpt=ph_ngqpt, ndivsm=5, nqsmall=10, dos_method="gaussian: 0.001 eV")
119 scf_input.structure, ngqpt=ph_ngqpt, ndivsm=5, nqsmall=10, dos_method="tetra")
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| /dports/science/py-abipy/abipy-0.9.0/abipy/abio/ |
| H A D | inputs.py | 2743 … qptbounds=None, asr=2, chneut=0, dipdip=1, dos_method="tetra", lo_to_splitting=False, argument
2773 if dos_method == "tetra":
2775 elif "gaussian" in dos_method:
2777 i = dos_method.find(":")
2779 value, eunit = dos_method[i+1:].split()
2782 raise NotImplementedError("Wrong value for dos_method: %s" % str(dos_method))
2930 …shft=(0, 0, 0), qptbounds=None, asr=2, chneut=1, dipdip=1, ramansr=1, alphon=1, dos_method="tetra", argument
2974 … dipdip=dipdip, qptbounds=qptbounds, dos_method=dos_method,
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| /dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/ |
| H A D | test_inputs.py | 723 …p2 = AnaddbInput.phbands_and_dos(self.structure, ngqpt, ndivsm, nqsmall, asr=0, dos_method="tetra")
729 qptbounds=[0,0,0,1,1,1], dos_method="gaussian:0.001 eV")
813 …bInput.dfpt(self.structure, ngqpt=ngqpt, ndivsm=ndivsm, nqsmall=nqsmall, asr=0, dos_method="tetra")
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