Home
last modified time | relevance | path

Searched refs:pseudos (Results 1 – 25 of 2639) sorted by relevance

12345678910>>...106

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/abinit/
H A Dinputs.py264 pseudos, argument
295 pseudos,
313 pseudos, argument
419 pseudos, argument
730 pseudos, argument
793 pseudos=[p.as_dict() for p in self.pseudos],
985 def pseudos(self): member in BasicAbinitInput
1075 pseudos=inputs[0].pseudos,
1107 pseudos = [pseudos]
1110 pseudos = pseudos
[all …]
H A Dpseudos.py1114 pseudos = []
1128 return pseudos
1635 pseudos = []
1674 pseudos = [pseudos]
1676 if len(pseudos) and is_string(pseudos[0]):
1677 pseudos = list_strings(pseudos)
1762 pseudos = []
1809 if not pseudos or (len(pseudos) > 1 and not allow_multi):
1814 return pseudos
1834 return pseudos
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/
H A Drun_raman_bse.py25 pseudos = abidata.pseudos("14si.pspnc")
50 flow.register_work(raman_work(structure, pseudos, shift))
55 def raman_work(structure, pseudos, shiftk, paral_kgb=1): argument
69 scf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
75 nscf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
88 bse_inp = abilab.AbinitInput(structure, pseudos=pseudos)
H A Drun_conducwork.py19 def make_scf_input(structure, pseudos, ngkpt=(2,2,2), shiftk=(0,0,0), argument
23 scf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
35 def make_nscf_input(structure, pseudos, ngkpt=(2,2,2), shiftk=(0,0,0), argument
38 scf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
57 pseudos = abidata.pseudos("13al.pspnc")
88 scf_input = make_scf_input(structure, pseudos,
94 nscf_input = make_nscf_input(structure, pseudos,
H A Drun_effmass_dfpt.py23 …pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xm…
25 …pseudos = abidata.pseudos("Si_r.psp8") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml…
42 scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)
H A Drun_effmass_finitediff.py20 …pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xm…
22 …pseudos = abidata.pseudos("Si_r.psp8") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xml…
39 scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)
H A Drun_mgb2_edoses.py17 def make_scf_nscf_inputs(structure, pseudos, paral_kgb=1): argument
20 multi = abilab.MultiDataset(structure, pseudos=pseudos, ndtset=5)
61 table = abilab.PseudoTable(abidata.pseudos("12mg.pspnc", "5b.pspnc"))
62 pseudos = table.get_pseudos_for_structure(structure)
64 nval = structure.num_valence_electrons(pseudos)
67 inputs = make_scf_nscf_inputs(structure, pseudos)
H A Drun_relax_and_ebands.py19 pseudos = abidata.pseudos("14si.pspnc")
37 multi = abilab.MultiDataset(structure, pseudos=pseudos, ndtset=2)
72 pseudos = abidata.pseudos("14si.pspnc")
75 multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"), pseudos=pseudos, ndtset=2)
H A Drun_mgb2_phonons_nkpt_tsmear.py18 def make_scf_input(structure, ngkpt, tsmear, pseudos, paral_kgb=0): argument
21 scf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
48 table = abilab.PseudoTable(abidata.pseudos("12mg.pspnc", "5b.pspnc"))
49 pseudos = table.get_pseudos_for_structure(structure)
60 scf_input = make_scf_input(structure, ngkpt, tsmear, pseudos)
H A Drun_ldaus.py19 def make_scf_nscf_dos_inputs(structure, pseudos, luj_params, paral_kgb=1): argument
21 multi = abilab.MultiDataset(structure, pseudos=pseudos, ndtset=3)
87 pseudos = abidata.pseudos("28ni.paw", "8o.2.paw")
102 scf_input, nscf_input, dos_input = make_scf_nscf_dos_inputs(structure, pseudos, luj_params)
H A Drun_si_ebands.py18 …pseudos = abidata.pseudos("14si.pspnc") if usepaw == 0 else abidata.pseudos("Si.GGA_PBE-JTH-paw.xm…
21 multi = abilab.MultiDataset(structure=abidata.cif_file("si.cif"), pseudos=pseudos, ndtset=2)
H A Drun_gaas_ebands_soc.py28 pseudos = abidata.pseudos("Ga-low_r.psp8", "As_r.psp8")
29 num_electrons = structure.num_valence_electrons(pseudos)
53 multi = abilab.MultiDataset(structure=structure, pseudos=pseudos, ndtset=2)
H A Drun_raman_optic.py21 pseudos = abidata.pseudos("14si.pspnc")
51 flow.register_work(raman_work(structure, pseudos, ngkpt, shift),
57 def raman_work(structure, pseudos, ngkpt, shiftk): argument
71 multi = abilab.MultiDataset(structure, pseudos=pseudos, ndtset=5)
/dports/science/py-abipy/abipy-0.9.0/abipy/flowtk/tests/
H A Dtest_effmass_works.py17 …scf_input = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpol…
53 …scf_input = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpol…
76 …scf_input = gs_input(si_structure, pseudos=abidata.pseudos("14si.pspnc"), ecut=4, spin_mode="unpol…
99 pseudos = abidata.pseudos("Ca.psp8", "O.psp8")
100 scf_input = abilab.AbinitInput(structure=structure, pseudos=pseudos)
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/
H A Dfactories.py181 def gs_input(structure, pseudos, argument
202 multi = ebands_input(structure, pseudos,
210 def ebands_input(structure, pseudos, argument
289 def ion_ioncell_relax_input(structure, pseudos, argument
542 if pseudos.allpaw:
606 nscf_multi = MultiDataset(structure=structure, pseudos=pseudos, ndtset=ndtset)
671 def bse_with_mdf_inputs(structure, pseudos, argument
777 gs_inp = AbinitInput(structure=structure, pseudos=pseudos)
1073 …gs_inp = scf_input(structure=structure, pseudos=pseudos, kppa=kppa, ecut=ecut, pawecutdg=pawecutdg,
1226 …abiinput = scf_input(structure=structure, pseudos=pseudos, kppa=kppa, ecut=ecut, pawecutdg=pawecut…
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/data/refs/mgb2_phonons_nkpt_tsmear/
H A Drun_mgb2_phonons_nkpt_tsmear.py19 def make_scf_input(structure, ngkpt, tsmear, pseudos, paral_kgb=1): argument
22 scf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
48 table = abilab.PseudoTable(abidata.pseudos("12mg.pspnc", "5b.pspnc"))
49 pseudos = table.get_pseudos_for_structure(structure)
51 nval = structure.num_valence_electrons(pseudos)
61 scf_input = make_scf_input(structure, ngkpt, tsmear, pseudos)
/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/develop/
H A Drun_wyckoff.py41 pseudos = abidata.pseudos("14si.pspnc", "8o.pspnc")
54 flow.register_work(make_workflow(new_structure, pseudos))
59 def make_workflow(structure, pseudos, paral_kgb=1): argument
66 multi = abilab.MultiDataset(structure, pseudos=pseudos, ndtset=2)
67 nval = structure.num_valence_electrons(pseudos)
/dports/science/py-abipy/abipy-0.9.0/abipy/scripts/
H A Dabinp.py33 if options.pseudos is not None:
35 return PseudoTable.as_table(options.pseudos)
52 return pseudos
73 pseudos = get_pseudotable(options)
168 pseudos = get_pseudotable(options)
169 gsinp = factories.gs_input(structure, pseudos,
180 pseudos = get_pseudotable(options)
181 multi = factories.ebands_input(structure, pseudos,
196 pseudos = get_pseudotable(options)
198 gsinp = factories.gs_input(structure, pseudos,
[all …]
/dports/devel/llvm80/llvm-8.0.1.src/test/CodeGen/MIR/Generic/
H A DmultiRunPass.mir1 # RUN: llc -run-pass expand-isel-pseudos -run-pass peephole-opt -debug-pass=Arguments -o - %s 2>&1…
2 # RUN: llc -run-pass expand-isel-pseudos,peephole-opt -debug-pass=Arguments -o - %s 2>&1 | FileChec…
3 # RUN: llc -run-pass peephole-opt -run-pass expand-isel-pseudos -debug-pass=Arguments -o - %s 2>&1 …
4 # RUN: llc -run-pass peephole-opt,expand-isel-pseudos -debug-pass=Arguments -o - %s 2>&1 | FileChec…
10 # PSEUDO_PEEPHOLE: -expand-isel-pseudos
12 # PEEPHOLE_PSEUDO: -peephole-opt {{(-machineverifier )?}}-expand-isel-pseudos
/dports/devel/llvm70/llvm-7.0.1.src/test/CodeGen/MIR/Generic/
H A DmultiRunPass.mir1 # RUN: llc -run-pass expand-isel-pseudos -run-pass peephole-opt -debug-pass=Arguments -o - %s 2>&1…
2 # RUN: llc -run-pass expand-isel-pseudos,peephole-opt -debug-pass=Arguments -o - %s 2>&1 | FileChec…
3 # RUN: llc -run-pass peephole-opt -run-pass expand-isel-pseudos -debug-pass=Arguments -o - %s 2>&1 …
4 # RUN: llc -run-pass peephole-opt,expand-isel-pseudos -debug-pass=Arguments -o - %s 2>&1 | FileChec…
10 # PSEUDO_PEEPHOLE: -expand-isel-pseudos
12 # PEEPHOLE_PSEUDO: -peephole-opt {{(-machineverifier )?}}-expand-isel-pseudos
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/tests/
H A Dtest_inputs.py34 inp = AbinitInput(structure=unit_cell, pseudos=abidata.pseudos("14si.pspnc"))
139 new_inp = AbinitInput(structure=inp.structure, pseudos=inp.pseudos, abi_kwargs=inp.vars)
153 AbinitInput(si_structure, pseudos=abidata.pseudos("14si.pspnc", "Si.oncvpsp"))
157 AbinitInput(si_structure, pseudos=abidata.pseudos("13al.981214.fhi"))
162 AbinitInput(s, pseudos=abidata.pseudos("13al.981214.fhi"))
231 … si2_inp = AbinitInput(structure=abidata.cif_file("si.cif"), pseudos=abidata.pseudos("14si.pspnc"),
276 … inp_si = AbinitInput(structure=abidata.cif_file("si.cif"), pseudos=abidata.pseudos("14si.pspnc"))
280 pseudos=abidata.pseudos("31ga.pspnc", "7n.pspnc"))
364 pseudos = abidata.pseudos("31ga.pspnc", "7n.pspnc")
370 def_inp = AbinitInput(gan2, pseudos)
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/labs/lab5_excited_states/
H A Dquasiparticle.py58 pseudos = ['C.BFD.upf'],
78 pseudos = ['C.BFD.upf'],
99 pseudos = ['C.BFD.xml'],
126 pseudos = ['C.BFD.xml'],
149 pseudos = ['C.BFD.xml'],
176 pseudos = ['C.BFD.xml'],
/dports/textproc/html-xml-utils/html-xml-utils-8.0/
H A Dselector.c67 PseudoCond *pseudos; member
103 h->pseudos = NULL; in push_sel()
342 else {new(pseudosel); pseudosel->next = sel->pseudos; in parse_selector()
343 sel->pseudos = pseudosel; name = parse_ident(&s); in parse_selector()
394 if (*s == 'n') {sel->pseudos->a = 1; s++; state = AFTER_N;} in parse_selector()
405 else {sel->pseudos->a = 0; sel->pseudos->b = n; state = END_PSEUDO;} in parse_selector()
411 else {sel->pseudos->b = 0; state = END_PSEUDO;} in parse_selector()
439 sel->pseudos->a = 2; sel->pseudos->b = 1;} in parse_selector()
456 sel->pseudos->a = 2; sel->pseudos->b = 0;} in parse_selector()
466 else if (isnmstart(*s)) {sel->pseudos->s = parse_ident(&s); in parse_selector()
[all …]
/dports/science/py-abipy/abipy-0.9.0/abipy/benchmarks/
H A Ddfpt_autoparal_phonon.py20 pseudos = abidata.pseudos("13al.981214.fhi", "33as.pspnc")
54 gs_inp = abilab.AbinitInput(structure, pseudos=pseudos)
62 ph_inp = abilab.AbinitInput(structure, pseudos)
H A Ddfpt_ddk.py17 pseudos = abidata.pseudos("14si.pspnc", "6c.pspnc") if not paw else \
18 abidata.pseudos("Si.GGA_PBE-JTH-paw.xml", "6c.lda.atompaw")
22 multi = abilab.MultiDataset(structure, pseudos=pseudos, ndtset=3)

12345678910>>...106