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

/dports/science/py-gpaw/gpaw-21.6.0/gpaw/
H A Dsymmetry.py255 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 …]
H A Dkpt_descriptor.py144 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 …]
H A Dspinorbit.py128 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),
H A Dkpt_refine.py342 for k in range(_kd.nbzkpts):
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/dfpt/
H A Dwavefunctions.py54 assert len(kpt_u) == kd.nbzkpts
56 for k in range(kd.nbzkpts):
101 weight = 1. / kd.nbzkpts * (2 - kpt_.s)
H A Delectronphononcoupling.py145 n_q = kd_p.nbzkpts
146 n_k = kd_e.nbzkpts
H A Dphonons.py162 if self.kd.nibzkpts != self.kd.nbzkpts:
H A Ddynamicalmatrix.py236 if self.kd.nibzkpts != self.kd.nbzkpts:
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wannier/
H A Dw90.py82 nbzkpts = cast(int, np.prod(size))
93 for bz_index1 in range(nbzkpts):
109 nbzkpts, nproj, nbands = proj_kmn.shape
H A Doverlaps.py142 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):
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/
H A Dscf.py67 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
H A Dforces.py58 F_av += f_av * (1 / wfs.kd.nbzkpts**2)
H A Denergy.py121 e = k1.f_n.dot(e_nn).dot(k2.f_n) / sym.kd.nbzkpts**2
H A Deigenvalues.py216 e_nn[n1, n2] = e / kd.nbzkpts
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/
H A Dfd.py159 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
H A Dpw.py193 self.only_one_k_point = (kd.nbzkpts == 1)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/
H A Dkslrf.py274 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
H A Dbse.py175 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)
H A Dchi0.py543 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
H A Dpair.py217 percent = (1. - (ng + 0.) / self.kd.nbzkpts) * 100
311 K_k = np.arange(self.kd.nbzkpts)
770 kpts = np.arange(wfs.kd.nbzkpts)
H A Dg0w0.py680 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)
H A Dgwqeh.py365 x = 1.0 / (self.qd.nbzkpts * 2 * pi * self.vol)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/elph/
H A Delectronphonon.py708 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,
/dports/science/py-gpaw/gpaw-21.6.0/c/
H A Dsymmetry.c232 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()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/
H A Dexx.py276 x = 4 * pi / self.calc.wfs.kd.nbzkpts / pd.gd.dv**2