| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/ |
| H A D | fdpw.py | 19 def cut_wfs(self, wfs, spos_ac): argument
41 def cut_wfs(self, wfs, spos_ac): argument
114 def cut_wfs(self, wfs, spos_ac): argument
257 def set_positions(self, spos_ac, atom_partition=None): argument
279 def initialize(self, density, hamiltonian, spos_ac): argument
332 spos_ac): argument
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| H A D | lcao.py | 40 def update_phases(C_unM, q_u, ibzk_qc, spos_ac, oldspos_ac, setups, Mstart): argument
67 def get_r_and_offsets(nl, spos_ac, cell_cv): argument
149 def set_positions(self, spos_ac, atom_partition=None, move_wfs=False): argument
306 def initialize(self, density, hamiltonian, spos_ac): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcao/ |
| H A D | el_ph.py | 321 def get_grid_dP_aMix(spos_ac, wfs, q, timer=nulltimer): # XXXXXX q argument
351 def get_grid2_dP_aMix(spos_ac, wfs, q, *args, **kwargs): # XXXXXX q argument
367 def get_tci_dP_aMix(spos_ac, wfs, q, *args, **kwargs): argument
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| H A D | newoverlap.py | 9 def __init__(self, nl, spos_ac, cell_cv): argument
32 def newoverlap(wfs, spos_ac): argument
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| H A D | tci.py | 30 def __init__(self, cutoff_a, pbc_c, cell_cv, spos_ac): argument
100 def get_tci_calculator(self, cell_cv, spos_ac, pbc_c, ibzk_qc, dtype): argument
103 def get_manytci_calculator(self, setups, gd, spos_ac, ibzk_qc, dtype, argument
136 def __init__(self, tciexpansions, cell_cv, spos_ac, pbc_c, ibzk_qc, argument
230 def __init__(self, tciexpansions, setups, gd, spos_ac, ibzk_qc, dtype, argument
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| H A D | overlap.py | 404 def set_positions(self, spos_ac): argument
422 def set_positions(self, spos_ac): argument
804 def _calculate(self, calc, spos_ac, Theta_qxMM, T_qxMM, P_aqxMi): argument
842 def evaluate(self, spos_ac, Theta_qMM, T_qMM, P_aqMi): argument
849 def derivative(self, spos_ac, dThetadR_qcMM, dTdR_qcMM, dPdR_aqcMi): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
| H A D | symmetry.py | 110 def analyze(self, spos_ac): argument
154 def prune_symmetries_atoms(self, spos_ac): argument
221 def check_one_symmetry(self, spos_ac, op_cc, ft_c, a_ij): argument
241 def check(self, spos_ac): argument
327 def symmetrize_positions(self, spos_ac): argument
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| H A D | pair_overlap.py | 29 def calculate_overlaps(self, spos_ac, lfc1, lfc2=None): argument
38 def calculate_overlaps(self, spos_ac, lfc1, lfc2=None): argument
158 def calculate_overlaps2(self, spos_ac, lfc1, lfc2=None): argument
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| H A D | lfc.py | 255 def set_positions(self, spos_ac, atom_partition=None): argument
269 def _update(self, spos_ac): argument
930 def set_positions(self, spos_ac): argument
935 def _update(self, spos_ac): argument
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| H A D | density.py | 174 def set_positions_without_ruining_everything(self, spos_ac, argument
194 def set_positions(self, spos_ac, atom_partition): argument
417 spos_ac=None, skip_core=False): argument
683 def set_positions(self, spos_ac, atom_partition): argument
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| H A D | hamiltonian.py | 176 def set_positions_without_ruining_everything(self, spos_ac, argument
199 def set_positions(self, spos_ac, atom_partition): argument
575 def set_positions(self, spos_ac, rank_a): argument
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| H A D | domain.py | 86 def get_ranks_from_positions(self, spos_ac): argument
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| H A D | pair_density.py | 11 def __init__(self, density, spos_ac, finegrid): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/ |
| H A D | symmetry.py | 81 def apply_symmetry(self, s: int, rsk, wfs, spos_ac): argument
122 def pairs(self, kpts, wfs, spos_ac): argument
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| H A D | energy.py | 92 def calculate_energy(kpts, paw, wfs, sym, coulomb, spos_ac): argument
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| H A D | eigenvalues.py | 150 def _calculate_eigenvalues(kpt1, kpts2, paw, kd, coulomb, sym, wfs, spos_ac): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/exx/ |
| H A D | test_forces_ut.py | 57 def __init__(self, spos_ac): argument
68 def __init__(self, spos_ac): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
| H A D | ibz2bz.py | 99 def construct_symmetry_operators(kd, setups, spos_ac, K): argument
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| H A D | grid.py | 71 def get_atom_distributions(self, spos_ac): argument
77 def __init__(self, comm, broadcast_comm, gd, aux_gd, spos_ac): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/dfpt/ |
| H A D | wavefunctions.py | 126 def initialize(self, spos_ac): argument
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| H A D | responsecalculator.py | 217 def initialize(self, spos_ac): argument
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| H A D | phononperturbation.py | 103 def initialize(self, spos_ac): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/atom/ |
| H A D | atompaw.py | 35 def initialize(self, density, hamiltonian, spos_ac): argument
170 def set_positions(self, spos_ac, atom_partition=None): argument
202 def set_positions(self, spos_ac): argument
227 def get_ranks_from_positions(self, spos_ac): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/tddft/ |
| H A D | tdopers.py | 20 def __init__(self, wfs, spos_ac, hamiltonian, td_potential): argument
319 def __init__(self, wfs, spos_ac, strength=[0.0, 0.0, 1e-3]): argument
798 def add_linear_field(wfs, spos_ac, a_nG, b_nG, strength, kpt): argument
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/analyse/ |
| H A D | hirshfeld.py | 30 def set_positions(self, spos_ac, atom_partition): argument
|