| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
| H A D | density.py | 29 def calculate(self, D_asp): argument
38 for a, D_sp in D_asp.items():
106 self.D_asp = None
224 self.D_asp = value
277 D_asp = self.atomdist.to_aux(self.D_asp)
330 for a in self.D_asp:
362 D_asp.check_consistency()
502 D_asp = self.atomdist.to_aux(self.D_asp)
646 D_asp = \
781 D_asp.check_consistency()
[all …]
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| H A D | mixer.py | 210 avalues = self.calc.density.D_asp.keys()
382 def mix(self, basemixers, nt_sG, D_asp): argument
406 def mix(self, basemixers, nt_sG, D_asp): argument
408 D_asp = D_asp.values()
434 def mix(self, basemixers, nt_sG, D_asp): argument
437 D_asp = D_asp.values()
508 def mix(self, basemixers, nt_sG, D_asp): argument
509 D_asp = D_asp.values()
538 D_ap = [D_sp[0] for D_sp in D_asp]
542 Dx_ap = [D_sp[1] for D_sp in D_asp]
[all …]
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| H A D | hamiltonian.py | 260 D_asp = self.atomdist.to_work(dens.D_asp)
263 D_asp.partition, dtype)
265 for a, D_sp in D_asp.items():
313 for a, D_sp in D_asp.items():
318 for a, D_sp in D_asp.items():
461 D_asp = self.atomdist.to_work(density.D_asp)
463 for a, D_sp in D_asp.items():
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| H A D | hyperfine.py | 73 D_asp = calc.density.D_asp
74 for a, D_sp in D_asp.items():
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| H A D | coulomb.py | 43 D_sp = paw.density.D_asp[a][:]
305 D_p = paw.density.D_asp[a][kpt.s]
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/ |
| H A D | paw.py | 17 D_asp = dens.D_asp
18 comm = D_asp.partition.comm
20 D_sP = pack_atomic_matrices(D_asp)
22 D_asp = unpack_atomic_matrices(D_sP, wfs.setups)
25 D_asp = {a: D_sp for a, D_sp in D_asp.items()
29 for a, D_sp in D_asp.items():
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| H A D | energy.py | 62 for a, D_sp in dens.D_asp.items():
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/gllb/ |
| H A D | c_response.py | 29 self.D_asp = D_asp
48 def redist_asp(D_asp): argument
56 self.D_asp = redist_asp(self.D_asp)
68 self.D_asp = None
112 self.D_asp = pot.D_asp
162 self.D_asp.keys())
169 self.D_asp, f_kn)
180 def distribute_D_asp(self, D_asp): argument
306 for a in self.density.D_asp:
598 for a in self.density.D_asp:
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/dfpt/ |
| H A D | mixer.py | 209 D_asp = density.D_asp.values()
212 D_sap.append([D_sp[s] for D_sp in D_asp])
229 D_asp = density.D_asp.values()
233 BaseMixer.mix(self, nt_G, D_asp)
252 D_asp = density.D_asp.values()
256 D_ap = [D_p[0] + D_p[1] for D_p in D_asp]
315 D_asp = density.D_asp.values()
319 D_ap = [D_sp[0] + D_sp[1] for D_sp in D_asp]
472 D_asp = density.D_asp.values()
487 D_asp = density.D_asp.values()
[all …]
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcaotddft/ |
| H A D | densitymatrix.py | 30 D_asp = density.atom_partition.arraydict(density.D_asp.shapes_a)
32 for a, D_sp in D_asp.items():
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/ |
| H A D | base.py | 166 def calculate_atomic_density_matrices(self, D_asp): argument
169 self.calculate_atomic_density_matrices_with_occupation(D_asp, f_un)
171 def calculate_atomic_density_matrices_with_occupation(self, D_asp, f_un): argument
179 for a, D_sp in D_asp.items():
188 self.symmetrize_atomic_density_matrices(D_asp)
190 def symmetrize_atomic_density_matrices(self, D_asp): argument
195 D_asp.redistribute(self.atom_partition.as_serial())
197 D_aii = [unpack2(D_asp[a][s])
198 for a in range(len(D_asp))]
201 D_asp[a][s] = pack(setup.symmetrize(a, D_aii, a_sa))
[all …]
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| H A D | lcao.py | 392 def calculate_atomic_density_matrices_with_occupation(self, D_asp, f_un): argument
403 self, D_asp, f_un)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/utilities/ |
| H A D | partition.py | 53 def distribute(self, D_asp): argument
59 Ddist_asp = ArrayDict(self.grid_unique_partition, D_asp.shapes_a,
60 dtype=D_asp.dtype)
65 Ddist_asp[a] = D_asp[a]
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| H A D | ps2ae.py | 209 dens.D_asp.redistribute(dens.atom_partition.as_serial())
213 for a, D_sp in dens.D_asp.items():
232 dens.D_asp.redistribute(dens.atom_partition)
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| H A D | kspot.py | 32 for a in self.paw.density.D_asp:
93 D_sp = self.paw.density.D_asp[a]
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| H A D | sic.py | 22 for a in self.paw.density.D_asp:
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lrtddft/ |
| H A D | omega_matrix.py | 157 D_asp = {}
158 for a, D_sp in self.paw.density.D_asp.items():
161 D_asp[a] = np.array([0.5 * D_sp[0], 0.5 * D_sp[0]])
163 D_asp[a] = np.array([D_sp[0] + D_sp[1]])
165 D_asp[a] = D_sp.copy()
237 D_sp = D_asp[a].copy()
243 D_sp = D_asp[a].copy()
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| H A D | excited_state.py | 469 D_asp = {}
470 for a, D_sp in self.gsdensity.D_asp.items():
473 D_asp[a] = (1. * D_sp).repeat(repeats, axis=0)
474 self.update_atomic_density_matrices(D_asp)
488 wfs.calculate_atomic_density_matrices_with_occupation(self.D_asp,
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/inducedfield/ |
| H A D | inducedfield_tddft.py | 107 for a, D_sp in self.density.D_asp.items():
159 D_asp = self.density.D_asp
164 for a, D_sp in D_asp.items():
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lrtddft2/ |
| H A D | k_matrix.py | 452 I_sp = np.zeros_like(self.calc.density.D_asp[a])
453 I_sp_2 = np.zeros_like(self.calc.density.D_asp[a])
460 D_sp = self.calc.density.D_asp[a].copy()
466 D_sp_2 = self.calc.density.D_asp[a].copy()
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
| H A D | tools.py | 41 for a, D_sp in dens.D_asp.items():
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| H A D | exx.py | 309 for D_p in self.calc.density.D_asp[a]:
337 for a, D_sp in dens.D_asp.items():
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/gllb/ |
| H A D | test_diamond.py | 115 bs_response.Dxc_D_asp = pot.D_asp
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/exx/ |
| H A D | test_forces_ut.py | 106 self.D_asp = D(kpt)
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcao/ |
| H A D | pwf2.py | 50 D_sp = calc.density.D_asp[a][:]
77 D_sp = calc.density.D_asp[a][:]
|