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Searched refs:nqsmall (Results 1 – 23 of 23) sorted by relevance

/dports/science/py-abipy/abipy-0.9.0/abipy/panels/
H A Dddb.py19 …nqsmall = param.Integer(10, bounds=(1, None), doc="Number of divisions for smallest vector to gene… variable in DdbFilePanel
97 nqsmall=self.nqsmall, qppa=None, ndivsm=self.ndivsm,
149 nqsmall=self.nqsmall, ndivsm=self.ndivsm,
155 nqsmall=self.nqsmall, ndivsm=self.ndivsm,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/util/
H A Ddft_utilmap.F294 subroutine util_rmsatbf(nqsmall, natoms,iniz,ifin, argument
297 integer nqsmall !< [Input] The number of data points
305 double precision chi(nqsmall,*) !< [Input] The basis function
320 do q=1,nqsmall
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/util/
H A Ddft_utilmap.F294 subroutine util_rmsatbf(nqsmall, natoms,iniz,ifin, argument
297 integer nqsmall !< [Input] The number of data points
305 double precision chi(nqsmall,*) !< [Input] The basis function
320 do q=1,nqsmall
/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/
H A Dtest_ddb.py250 with coarse_ddb.anaget_phbst_and_phdos_files(nqsmall=4, ndivsm=1, verbose=1) as g:
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)
370 r = robot.anaget_phonon_plotters(nqsmall=2)
490 r = robot.anaget_phonon_plotters(nqsmall=2, ndivsm=2, dipdip=0, verbose=2)
554 phbands_file, phdos_file = ddb.anaget_phbst_and_phdos_files(nqsmall=4, ndivsm=2,
H A Dtest_msqdos.py19 … phbst_file, phdos_file = ddb.anaget_phbst_and_phdos_files(nqsmall=2, ndivsm=1, mpi_procs=2)
H A Dtest_gruneisen.py85 g = GrunsNcFile.from_ddb_list(ddb_list, ndivsm=3, nqsmall=3)
/dports/science/py-abipy/abipy-0.9.0/abipy/scripts/
H A Dabiview.py169 nqsmall = 0 if options.phononwebsite else 10
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,
H A Dabinp.py237 nqsmall = 10
238 …inp = AnaddbInput.phbands_and_dos(ddb.structure, ddb.guessed_ngqpt, nqsmall, ndivsm=20, q1shft=(0,…
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/plot/
H A Dplot_ddb_asr.py22 plotter = ddb.anacompare_asr(asr_list=(0, 2), nqsmall=0, ndivsm=10)
H A Dplot_phbands_nkpt_tsmear.py37 r = robot.anaget_phonon_plotters(nqsmall=2)
H A Dplot_phonons_msqd.py24 phbst_file, phdos_file = ddb.anaget_phbst_and_phdos_files(nqsmall=4, dos_method=dos_method, ndivsm=…
H A Dplot_eph_from_mp.py31 phbst, _ = ddb.anaget_phbst_and_phdos_files(nqsmall=0)
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/
H A Dtest_inputs.py206 inp.set_phdos_qmesh(nqsmall=16, method="tetra")
720 nqsmall = 3
723 …inp2 = AnaddbInput.phbands_and_dos(self.structure, ngqpt, ndivsm, nqsmall, asr=0, dos_method="tetr…
728 inp3 = AnaddbInput.phbands_and_dos(self.structure, ngqpt, ndivsm, nqsmall,
741 inp_loto = AnaddbInput.phbands_and_dos(self.structure, ngqpt, ndivsm, nqsmall,
811 nqsmall = 3
813 …anaddb_input = AnaddbInput.dfpt(self.structure, ngqpt=ngqpt, ndivsm=ndivsm, nqsmall=nqsmall, asr=0…
/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/
H A Dddb.py1075 nqsmall=nqsmall, qppa=qppa, q1shft=(0, 0, 0), qptbounds=qptbounds,
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,
1268 def do_work(nqsmall): argument
1270 …nqsmall=nqsmall, ndivsm=1, asr=asr, chneut=chneut, dipdip=dipdip, dos_method=dos_method, ngqpt=ngq…
1302 for i, nqsmall in enumerate(nqsmalls):
1303 q.put((nqsmall, i))
1320 for nqsmall, phdos in zip(nqsmalls, phdoses):
[all …]
H A Dqha.py1007 for nqsmall in nqsmall_list:
1012 … nqsmall=nqsmall, qppa=None, ndivsm=1, line_density=None, asr=2, chneut=1, dipdip=1,
1020 ngqpt = 3 * [nqsmall]
H A Dgruneisen.py671 …def from_ddb_list(cls, ddb_list, nqsmall=10, qppa=None, ndivsm=20, line_density=None, asr=2, chneu… argument
726 … ddb0.structure, ngqpt=ngqpt, ndivsm=ndivsm, nqsmall=nqsmall, qppa=qppa, line_density=line_density,
/dports/science/py-abipy/abipy-0.9.0/abipy/integration_tests/
H A Ditest_phonons.py112 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")
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/
H A Drun_eph_al.py86 eph_inp.set_phdos_qmesh(nqsmall=16, method="tetra")
/dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/al_eph/
H A D_runflow.py79 eph_inp.set_phdos_qmesh(nqsmall=16, method="tetra")
/dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/diamond_fullbz_sigeph/
H A D_runflow.py98 eph_inp.set_phdos_qmesh(nqsmall=16, method="tetra")
/dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/diamond_sigeph/
H A D_runflow.py100 eph_inp.set_phdos_qmesh(nqsmall=16, method="tetra")
/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/
H A Dgruneisen.py112 anaddb_inp = AnaddbInput.phbands_and_dos(struct_middle, self.ngqpt, nqsmall=20, ndivsm=20,
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/
H A Dinputs.py797 def set_phdos_qmesh(self, nqsmall, method="tetra", ph_qshift=(0, 0, 0)): argument
809 ph_ngqpt = self.structure.calc_ngkpt(nqsmall)
2742 …def phbands_and_dos(cls, structure, ngqpt, nqsmall, qppa=None, ndivsm=20, line_density=None, q1shf… argument
2793 new.set_autoqmesh(nqsmall)
2795 if nqsmall == 0:
2929 … raman=False, stress_correction=False, nqsmall=None, qppa=None, ndivsm=20, line_density=None, argument
2972 …naddb_input = cls.phbands_and_dos(structure=structure, ngqpt=ngqpt, ndivsm=ndivsm, nqsmall=nqsmall,
3107 def set_autoqmesh(self, nqsmall): argument
3114 return self.set_vars(ng2qpt=self.structure.calc_ngkpt(nqsmall))