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Searched refs:rho_MM (Results 1 – 15 of 15) sorted by relevance

/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcaotddft/
H A Ddensitymatrix.py6 def get_density(rho_MM, wfs, density, density_type='comp', u=0): argument
13 wfs.basis_functions.construct_density(rho_MM.astype(wfs.dtype),
37 D_ii = np.dot(np.dot(P_Mi.T.conj(), rho_MM), P_Mi)
64 rho_MM = ksl.calculate_blocked_density_matrix(kpt.f_n, kpt.C_nM)
66 rho_MM = wfs.calculate_density_matrix(kpt.f_n, kpt.C_nM)
67 wfs.bd.comm.sum(rho_MM, root=0)
70 return rho_MM
76 rho_MM = self._calculate_density_matrix(self.wfs, kpt)
77 self.rho_uMM.append(rho_MM)
H A Dfrequencydensitymatrix.py135 rho_MM = rho_uMM[u]
137 assert np.max(np.absolute(rho_MM.imag)) == 0.0
138 rho_MM = rho_MM.real
139 self.rho0_uMM[u][:] = rho_MM
H A Denergywriter.py50 rho_MM = rho_uMM[u]
57 rhoH_MM = rho_MM.real * H_MM.real # Hamiltonian is real
68 e = np.sum(rho_MM * H_MM).real
H A Dksdecomposition.py336 rho_MM = np.ascontiguousarray(rho_uMM[u])
337 C0S_nM = self.C0S_unM[u].astype(rho_MM.dtype, copy=True)
340 tmp_nM = self.ksl.mmdescriptor.zeros(dtype=rho_MM.dtype)
344 C0S_nM, rho_MM, tmp_nM)
345 rho_nn = self.ksl.mmdescriptor.zeros(dtype=rho_MM.dtype)
351 rho_nn = np.dot(np.dot(C0S_nM, rho_MM), C0S_nM.T.conj())
365 rho_p = np.zeros_like(self.P_p, dtype=rho_MM.dtype)
427 rho_MM = np.dot(C0_iM.T, np.dot(rho_ia, C0_aM.conj()))
428 rho_MM = 0.5 * (rho_MM + rho_MM.T)
430 return get_density(rho_MM, wfs, self.density, density_type, u)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/
H A Dkohnsham_layouts.py477 if rho_MM is None:
485 gemm(1.0, C_nM, Cf_Mn, 0.0, rho_MM, 'n')
486 return rho_MM
499 if rho_MM is None:
503 r2k(0.5, C_Mn, f_n * C_Mn, 0.0, rho_MM)
504 tri2full(rho_MM)
505 return rho_MM
513 if rho_MM is None:
521 gemm(1.0, C_nM, Cd_Mn, 0.0, rho_MM, 'n')
522 self.bd.comm.sum(rho_MM)
[all …]
H A Dpair_density.py112 rho_MM = (0.5 * np.outer(self.wfi_M, self.wfj_M) +
116 self.wfs.basis_functions.construct_density(rho_MM, rho_G, self.q)
233 rho_MM = np.zeros((phi.Mmax, phi.Mmax))
249 rho_MM[M1:M2, M1:M2] = D_ii
254 phi.construct_density(rho_MM, nij_g, q=-1)
255 phit.construct_density(-rho_MM, nij_g, q=-1)
H A Dkpoint.py66 self.rho_MM = None
H A Ddensity.py504 rho_MM = np.zeros((phi.Mmax, phi.Mmax))
523 rho_MM[M1:M2, M1:M2] = unpack2(D_sp[s])
527 phi.lfc.ae_valence_density_correction(rho_MM, n_sg[s], a_W, I_a,
529 phit.lfc.ae_valence_density_correction(-rho_MM, n_sg[s], a_W, I_a,
H A Dlfc.py996 def construct_density(self, rho_MM, nt_G, q): argument
1011 self.lfc.construct_density(rho_MM, nt_G, q, self.Mstart, self.Mstop)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lcao/
H A Dtest_density.py38 rho_MM = np.zeros((nao, nao))
39 wfs.calculate_density_matrix(kpt.f_n, kpt.C_nM, rho_MM)
41 bfs.construct_density(rho_MM, nt_G, -1)
58 nt3_G += rho_MM[M1, M2] * Phit1_G * Phit2_G
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/wavefunctions/
H A Dlcao.py370 rho_MM = self.ksl.calculate_density_matrix(f_n, C_nM, rho_MM)
372 return rho_MM
383 self.bd.comm.sum(rho_MM)
389 r2k(0.5, C_Mn, f_n * C_Mn, 0.0, rho_MM)
390 tri2full(rho_MM)
407 rho_MM = self.ksl.calculate_density_matrix_delta(d_nn, C_nM, rho_MM)
409 return rho_MM
416 if kpt.rho_MM is None:
427 rho_MM = kpt.rho_MM
502 if self.kpt_u[0].rho_MM is None:
[all …]
H A Dbase.py141 if kpt.rho_MM is not None:
144 D_ii = np.zeros(D_sii[kpt.s].shape, kpt.rho_MM.dtype)
145 gemm(1.0, P_Mi, kpt.rho_MM, 0.0, rhoP_Mi)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/inducedfield/
H A Dinducedfield_tddft.py277 rho_MM = np.zeros((phi.Mmax, phi.Mmax), dtype=self.dtype)
278 rho2_MM = np.zeros_like(rho_MM)
281 rho_MM[:] = 0
307 rho_MM[M1:M2, M1:M2] = D_ij
312 rho2_MM[:] = rho_MM.real
328 rho2_MM[:] = rho_MM.imag
/dports/science/py-gpaw/gpaw-21.6.0/c/
H A Dlfc.c497 const double* rho_MM = (const double*)PyArray_DATA(rho_MM_obj); in construct_density() local
519 const double* rho_mm = rho_MM + (M1p - Mstart) * nM + M2; in construct_density()
545 const double complex* rho_MM = (const double complex*)PyArray_DATA(rho_MM_obj); in construct_density() local
574 const double complex* rho_mm = rho_MM + (M1p - Mstart) * nM + M2; in construct_density()
1205 double* rho_MM = (double*)PyArray_DATA(rho_MM_obj); in calculate_potential_matrix_force_contribution() local
1283 double* rho_start_mm = rho_MM + (M1p - Mstart) * nM + M2; in calculate_potential_matrix_force_contribution()
1305 complex double* rho_MM = (complex double*)PyArray_DATA(rho_MM_obj); in calculate_potential_matrix_force_contribution() local
1379 double complex* rho_start_mm = rho_MM + (M1p - Mstart) * nM + M2; in calculate_potential_matrix_force_contribution()
1664 const double* rho_MM = (const double*)PyArray_DATA(rho_MM_obj); in ae_valence_density_correction() local
1687 const double* rho_mm = rho_MM + M1 * nM + M2; in ae_valence_density_correction()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcao/
H A Dtools.py69 rho_MM = np.empty((nao, nao), calc.wfs.dtype)
70 calc.wfs.calculate_density_matrix(kpt.f_n, kpt.C_nM, rho_MM)
71 Q_M = np.dot(rho_MM, S_MM).diagonal()