/dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
H A D | symmetry.py | 255 nbzkpts = len(bzk_kc) 273 bz2ibz_k = np.empty(nbzkpts, int) 280 sym_k = np.empty(nbzkpts, int) 281 for k in range(nbzkpts): 286 print(nbzkpts) 303 for k in range(nbzkpts): 451 nbzkpts = len(bzk_kc) 452 ka = nbzkpts * comm.rank // comm.size 454 assert comm.sum(kb - ka) == nbzkpts 487 nbzkpts = len(bzk_kc) [all …]
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H A D | kpt_descriptor.py | 144 self.nbzkpts = len(self.bzk_kc) 150 self.weight_k = np.ones(self.nbzkpts) / self.nbzkpts 152 self.sym_k = np.zeros(self.nbzkpts, int) 153 self.time_reversal_k = np.zeros(self.nbzkpts, bool) 154 self.bz2ibz_k = np.arange(self.nbzkpts) 155 self.ibz2bz_k = np.arange(self.nbzkpts) 156 self.bz2bz_ks = np.arange(self.nbzkpts)[:, np.newaxis] 157 self.nibzkpts = self.nbzkpts 175 s += '\n%d k-points' % self.nbzkpts 191 w_k = self.weight_k * self.nbzkpts [all …]
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H A D | spinorbit.py | 128 assert kd.nibzkpts == kd.nbzkpts 180 self.nbzkpts = kd.nbzkpts 183 self.ranks = np.zeros(kd.nbzkpts, int) 190 self.shape = (kd.nbzkpts, wf.projections.nbands) 198 self.bz2ibz_map = np.arange(self.nbzkpts) 201 return np.zeros(len(self)) + 1 / self.nbzkpts 206 weight = 1.0 / self.nbzkpts 227 weight = 1.0 / self.nbzkpts 520 occcalc = occcalc.copy(bz2ibzmap=np.arange(kd.nbzkpts),
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H A D | kpt_refine.py | 342 for k in range(_kd.nbzkpts):
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/dfpt/ |
H A D | wavefunctions.py | 54 assert len(kpt_u) == kd.nbzkpts 56 for k in range(kd.nbzkpts): 101 weight = 1. / kd.nbzkpts * (2 - kpt_.s)
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H A D | electronphononcoupling.py | 145 n_q = kd_p.nbzkpts 146 n_k = kd_e.nbzkpts
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H A D | phonons.py | 162 if self.kd.nibzkpts != self.kd.nbzkpts:
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H A D | dynamicalmatrix.py | 236 if self.kd.nibzkpts != self.kd.nbzkpts:
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wannier/ |
H A D | w90.py | 82 nbzkpts = cast(int, np.prod(size)) 93 for bz_index1 in range(nbzkpts): 109 nbzkpts, nproj, nbands = proj_kmn.shape
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H A D | overlaps.py | 142 Z_kdnn = np.empty((kd.nbzkpts, len(directions), n2 - n1, n2 - n1), complex) 147 proj_kmn = np.zeros((kd.nbzkpts, nproj, n2 - n1), complex) 149 for bz_index1 in range(kd.nbzkpts):
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/ |
H A D | scf.py | 67 e = k1.f_n.dot(e_nn).dot(k2.f_n) / kd.nbzkpts 123 factor = 1.0 / kd.nbzkpts 191 x1 = x / (kd.weight_k[index1] * kd.nbzkpts) 192 x2 = x / (kd.weight_k[index2] * kd.nbzkpts) 208 x = factor * count / kd.nbzkpts / 2
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H A D | forces.py | 58 F_av += f_av * (1 / wfs.kd.nbzkpts**2)
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H A D | energy.py | 121 e = k1.f_n.dot(e_nn).dot(k2.f_n) / sym.kd.nbzkpts**2
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H A D | eigenvalues.py | 216 e_nn[n1, n2] = e / kd.nbzkpts
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/ |
H A D | fd.py | 159 weight = 2.0 / kd.nspins / kd.nbzkpts 164 for k in range(kd.nbzkpts): 177 kpt2 = KPoint(1.0 / kd.nbzkpts, weight, s, k, k, phase_cd) 178 kpt2.f_n = kpt.f_n / kpt.weight / kd.nbzkpts * 2 / self.nspins
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H A D | pw.py | 193 self.only_one_k_point = (kd.nbzkpts == 1)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/ |
H A D | kslrf.py | 274 nk = self.calc.wfs.kd.nbzkpts 844 nbzkpts = self.kslrf.calc.wfs.kd.refine_info.mhnbzkpts 846 nbzkpts = self.kslrf.calc.wfs.kd.nbzkpts 847 frac = len(bzk_kv) / nbzkpts
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H A D | bse.py | 175 self.nS = self.kd.nbzkpts * self.nv * self.nc * self.spins 208 nK = self.kd.nbzkpts 616 bzvol = (2 * np.pi)**3 / self.vol / self.qd.nbzkpts 671 ns = -(-self.kd.nbzkpts // world.size) * ( 760 ns = -(-self.kd.nbzkpts // world.size) * Nv * Nc * Ns 1068 nK = self.kd.nbzkpts 1095 p('Number of k-points :', self.kd.nbzkpts) 1097 p('Number of q-points :', self.qd.nbzkpts)
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H A D | chi0.py | 543 nbzkpts = self.calc.wfs.kd.refine_info.mhnbzkpts 545 nbzkpts = self.calc.wfs.kd.nbzkpts 546 prefactor *= len(bzk_kv) / nbzkpts 1114 nk = calc.wfs.kd.nbzkpts
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H A D | pair.py | 217 percent = (1. - (ng + 0.) / self.kd.nbzkpts) * 100 311 K_k = np.arange(self.kd.nbzkpts) 770 kpts = np.arange(wfs.kd.nbzkpts)
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H A D | g0w0.py | 680 x = 1.0 / (self.qd.nbzkpts * 2 * pi * self.vol) 975 bzvol = (2 * np.pi)**3 / self.vol / self.qd.nbzkpts 1326 x = 1 / (self.qd.nbzkpts * 2 * pi * self.vol)
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H A D | gwqeh.py | 365 x = 1.0 / (self.qd.nbzkpts * 2 * pi * self.vol)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/elph/ |
H A D | electronphonon.py | 708 assert kd_kpts.nbzkpts == len(c_kn) 709 assert kd_qpts.nbzkpts == len(u_ql) 714 kpts_k = range(kd_kpts.nbzkpts) 741 g_qklnn = np.zeros((kd_qpts.nbzkpts, len(kpts_kc), nmodes,
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/dports/science/py-gpaw/gpaw-21.6.0/c/ |
H A D | symmetry.c | 232 int nbzkpts = PyArray_DIMS(bzk_kc_obj)[0]; in map_k_points() local 242 for (int k2 = 0; k2 < nbzkpts; k2++) { in map_k_points()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
H A D | exx.py | 276 x = 4 * pi / self.calc.wfs.kd.nbzkpts / pd.gd.dv**2
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