mirror of
https://github.com/triqs/dft_tools
synced 2024-06-25 06:32:22 +02:00
improve performance of extract Gloc by factor 5! huge cleanup
This commit is contained in:
Alexander Hampel
parent
a36f2fdc61
commit
66b3719c9b
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@ -25,7 +25,7 @@ General SumK class and helper functions for combining ab-initio code and triqs
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"""
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from types import *
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import numpy
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import numpy as np
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import triqs.utility.dichotomy as dichotomy
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from triqs.gf import *
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import triqs.utility.mpi as mpi
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@ -57,7 +57,7 @@ class SumkDFT(object):
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The value of magnetic field to add to the DFT Hamiltonian.
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The contribution -h_field*sigma is added to diagonal elements of the Hamiltonian.
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It cannot be used with the spin-orbit coupling on; namely h_field is set to 0 if self.SO=True.
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mesh: MeshImFreq or MeshImFreq, optional. Frequency mesh of Sigma.
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mesh: MeshImFreq or MeshReFreq, optional. Frequency mesh of Sigma.
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beta : real, optional
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Inverse temperature. Used to construct imaginary frequency if mesh is not given.
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n_iw : integer, optional
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@ -105,13 +105,21 @@ class SumkDFT(object):
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self.h_field = h_field
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if mesh is None:
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self.mesh = MeshImFreq(beta=beta, S='Fermion',n_max=n_iw)
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elif isinstance(mesh, MeshImFreq) or isinstance(mesh, MeshReFreq):
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self.mesh = MeshImFreq(beta=beta, S='Fermion', n_max=n_iw)
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self.mesh_values = np.linspace(self.mesh(self.mesh.first_index()),
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self.mesh(self.mesh.last_index()),
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len(self.mesh))
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elif isinstance(mesh, MeshImFreq):
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self.mesh = mesh
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self.mesh_values = np.linspace(self.mesh(self.mesh.first_index()),
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self.mesh(self.mesh.last_index()),
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len(self.mesh))
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elif isinstance(mesh, MeshReFreq):
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self.mesh = mesh
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self.mesh_values = np.linspace(self.mesh.omega_min, self.mesh.omega_max, len(self.mesh))
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else:
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raise ValueError('mesh must be a triqs mesh of type MeshImFreq or MeshReFreq')
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self.block_structure = BlockStructure()
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# Read input from HDF:
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@ -537,18 +545,32 @@ class SumkDFT(object):
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# Are we including Sigma?
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if with_Sigma:
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Sigma_imp = self.Sigma_imp
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sigma_minus_dc = [s.copy() for s in Sigma_imp]
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if with_dc:
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sigma_minus_dc = self.add_dc()
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else:
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sigma_minus_dc = [s for s in Sigma_imp]
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if not mesh is None:
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warn('lattice_gf called with Sigma and given mesh. Mesh will be taken from Sigma.')
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mesh = Sigma_imp[0].mesh
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if isinstance(mesh, MeshReFreq) and broadening > 0 and mpi.is_master_node():
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warn('lattice_gf called with Sigma and broadening > 0 (broadening = {}). You might want to explicitly set the broadening to 0.'.format(broadening))
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if self.mesh != Sigma_imp[0].mesh:
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mesh = Sigma_imp[0].mesh
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if isinstance(mesh, MeshImFreq):
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mesh_values = np.linspace(mesh(mesh.first_index()), mesh(mesh.last_index()), len(mesh))
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else:
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mesh_values = np.linspace(mesh.omega_min, mesh.omega_max, len(mesh))
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else:
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mesh = self.mesh
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mesh_values = self.mesh_values
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elif not mesh is None:
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assert isinstance(mesh, MreshReFreq) or isinstance(mesh, MeshImFreq), "mesh must be a triqs MeshReFreq or MeshImFreq"
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assert isinstance(mesh, MeshReFreq) or isinstance(mesh, MeshImFreq), "mesh must be a triqs MeshReFreq or MeshImFreq"
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if isinstance(mesh, MeshImFreq):
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mesh_values = np.linspace(mesh(mesh.first_index()), mesh(mesh.last_index()), len(mesh))
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else:
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mesh_values = np.linspace(mesh.omega_min, mesh.omega_max, len(mesh))
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else:
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mesh = self.mesh
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mesh_values = self.mesh_values
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# Set up G_latt
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if set_up_G_latt:
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@ -567,28 +589,25 @@ class SumkDFT(object):
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block_list=glist(), make_copies=False)
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G_latt.zero()
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if isinstance(mesh, MeshImFreq):
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G_latt << iOmega_n
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else:
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G_latt << Omega + 1j * broadening
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idmat = [numpy.identity(
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self.n_orbitals[ik, ntoi[sp]], numpy.complex_) for sp in spn]
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M = copy.deepcopy(idmat)
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for ibl in range(self.n_spin_blocks[self.SO]):
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idmat = [np.identity(
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self.n_orbitals[ik, ntoi[sp]], np.complex_) for sp in spn]
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# fill Glatt
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for ibl, (block, gf) in enumerate(G_latt):
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ind = ntoi[spn[ibl]]
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n_orb = self.n_orbitals[ik, ind]
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M[ibl] = self.hopping[ik, ind, 0:n_orb, 0:n_orb] - \
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(idmat[ibl] * mu) - (idmat[ibl] * self.h_field * (1 - 2 * ibl))
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G_latt -= M
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if isinstance(mesh, MeshImFreq):
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gf.data[:, :, :] = (idmat[ibl] * (mesh_values[:, None, None] + mu + self.h_field*(1-2*ibl))
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- self.hopping[ik, ind, 0:n_orb, 0:n_orb])
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else:
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gf.data[:, :, :] = (idmat[ibl] *
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(mesh_values[:, None, None] + mu + self.h_field*(1-2*ibl) + 1j*broadening)
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- self.hopping[ik, ind, 0:n_orb, 0:n_orb])
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if with_Sigma:
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for icrsh in range(self.n_corr_shells):
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for bname, gf in G_latt:
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gf -= self.upfold(ik, icrsh, bname,
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sigma_minus_dc[icrsh][bname], gf)
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if with_Sigma:
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for icrsh in range(self.n_corr_shells):
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gf -= self.upfold(ik, icrsh, block,
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sigma_minus_dc[icrsh][block], gf)
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G_latt.invert()
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self.G_latt = G_latt
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@ -649,7 +668,7 @@ class SumkDFT(object):
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if isinstance(self.mesh, MeshReFreq):
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if self.min_band_energy is None or self.max_band_energy is None:
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self.calculate_min_max_band_energies()
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mesh = numpy.array([i for i in self.mesh.values()])
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mesh = np.array([i for i in self.mesh.values()])
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if mesh[0] > (self.min_band_energy - self.chemical_potential) or mesh[-1] < (self.max_band_energy - self.chemical_potential):
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warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(mesh[0], mesh[-1], self.min_band_energy, self.max_band_energy))
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@ -754,7 +773,7 @@ class SumkDFT(object):
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for icrsh in range(self.n_corr_shells):
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G_loc[icrsh].zero() # initialize to zero
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ikarray = numpy.array(list(range(self.n_k)))
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ikarray = np.array(list(range(self.n_k)))
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for ik in mpi.slice_array(ikarray):
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if isinstance(self.mesh, MeshImFreq):
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G_latt = self.lattice_gf(
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@ -766,11 +785,8 @@ class SumkDFT(object):
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for icrsh in range(self.n_corr_shells):
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# init temporary storage
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tmp = G_loc[icrsh].copy()
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for bname, gf in tmp:
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tmp[bname] << self.downfold(
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ik, icrsh, bname, G_latt[bname], gf)
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G_loc[icrsh] += tmp
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for bname, gf in G_loc[icrsh]:
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gf += self.downfold(ik, icrsh, bname, G_latt[bname], gf)
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# Collect data from mpi
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for icrsh in range(self.n_corr_shells):
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@ -930,8 +946,8 @@ class SumkDFT(object):
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dm = {}
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for block, block_dim in self.gf_struct_solver[ish].items():
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# get dm for the blocks:
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dm[block] = numpy.zeros(
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[block_dim, block_dim], numpy.complex_)
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dm[block] = np.zeros(
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[block_dim, block_dim], complex)
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for ind1 in range(block_dim):
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for ind2 in range(block_dim):
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block_sumk, ind1_sumk = self.solver_to_sumk[
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@ -992,7 +1008,7 @@ class SumkDFT(object):
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gf = [g_sh.copy() for g_sh in G]
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for ish in range(len(gf)):
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for name, g in gf[ish]:
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g << 1.0j*(g-g.conjugate().transpose())/2.0/numpy.pi
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g << 1.0j*(g-g.conjugate().transpose())/2.0/np.pi
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elif all(isinstance(g_sh.mesh, MeshReTime) for g_sh in G):
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def get_delta_from_mesh(mesh):
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w0 = None
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@ -1002,15 +1018,15 @@ class SumkDFT(object):
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else:
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return w-w0
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gf = [BlockGf(name_block_generator = [(name, GfReFreq(
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window=(-numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh)),
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numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh))),
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window=(-np.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh)),
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np.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh))),
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n_points=len(block.mesh), indices=block.indices)) for name, block in g_sh], make_copies=False)
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for g_sh in G]
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for ish in range(len(gf)):
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for name, g in gf[ish]:
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g.set_from_fourier(G[ish][name])
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g << 1.0j*(g-g.conjugate().transpose())/2.0/numpy.pi
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g << 1.0j*(g-g.conjugate().transpose())/2.0/np.pi
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else:
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raise Exception("G must be a list of BlockGf of either GfImFreq, GfImTime, GfReFreq or GfReTime")
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return gf
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@ -1061,7 +1077,7 @@ class SumkDFT(object):
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for ish in range(self.n_inequiv_shells)]
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# the maximum value of each matrix element of each block and shell
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max_gf = [{name:numpy.max(numpy.abs(g.data),0) for name, g in gf[ish]} for ish in range(self.n_inequiv_shells)]
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max_gf = [{name:np.max(np.abs(g.data),0) for name, g in gf[ish]} for ish in range(self.n_inequiv_shells)]
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if include_shells is None:
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# include all shells
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@ -1160,7 +1176,7 @@ class SumkDFT(object):
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# helper function
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def null(A, eps=1e-15):
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""" Calculate the null-space of matrix A """
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u, s, vh = numpy.linalg.svd(A)
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u, s, vh = np.linalg.svd(A)
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null_mask = (s <= eps)
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null_space = compress(null_mask, vh, axis=0)
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return null_space.conjugate().transpose()
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@ -1215,9 +1231,9 @@ class SumkDFT(object):
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# one block to make it equal to the other (at least
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# for tau=0).
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e1 = numpy.linalg.eigvalsh(gf1.data[0])
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e2 = numpy.linalg.eigvalsh(gf2.data[0])
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if numpy.any(abs(e1-e2) > threshold): continue
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e1 = np.linalg.eigvalsh(gf1.data[0])
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e2 = np.linalg.eigvalsh(gf2.data[0])
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if np.any(abs(e1-e2) > threshold): continue
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for conjugate in [False,True]:
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if conjugate:
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@ -1236,21 +1252,21 @@ class SumkDFT(object):
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# product to get a linear problem, which consists
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# of finding the null space of M vec T = 0.
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M = numpy.kron(numpy.eye(*gf1.target_shape),gf2.data[0])-numpy.kron(gf1.data[0].transpose(),numpy.eye(*gf1.target_shape))
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M = np.kron(np.eye(*gf1.target_shape),gf2.data[0])-np.kron(gf1.data[0].transpose(),np.eye(*gf1.target_shape))
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N = null(M, threshold)
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# now we get the intersection of the null spaces
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# of all values of tau
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for i in range(1,len(gf1.data)):
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M = numpy.kron(numpy.eye(*gf1.target_shape),gf2.data[i])-numpy.kron(gf1.data[i].transpose(),numpy.eye(*gf1.target_shape))
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M = np.kron(np.eye(*gf1.target_shape),gf2.data[i])-np.kron(gf1.data[i].transpose(),np.eye(*gf1.target_shape))
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# transform M into current null space
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M = numpy.dot(M, N)
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N = numpy.dot(N, null(M, threshold))
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if numpy.size(N) == 0:
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M = np.dot(M, N)
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N = np.dot(N, null(M, threshold))
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if np.size(N) == 0:
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break
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# no intersection of the null spaces -> no symmetry
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if numpy.size(N) == 0: continue
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if np.size(N) == 0: continue
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# reshape N: it then has the indices matrix, matrix, number of basis vectors of the null space
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N = N.reshape(gf1.target_shape[0], gf1.target_shape[1], -1).transpose([1, 0, 2])
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@ -1268,7 +1284,7 @@ class SumkDFT(object):
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sum y[i] N[:,:,i] y[j].conjugate() N[:,:,j].conjugate().transpose() = eye.
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The object N[:,:,i] N[:,:,j] is a four-index object which we call Z.
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"""
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Z = numpy.einsum('aci,bcj->abij', N, N.conjugate())
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Z = np.einsum('aci,bcj->abij', N, N.conjugate())
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"""
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function chi2
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@ -1278,16 +1294,16 @@ class SumkDFT(object):
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"""
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def chi2(y):
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# reinterpret y as complex number
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y = y.view(numpy.complex_)
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y = y.view(np.complex_)
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ret = 0.0
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for a in range(Z.shape[0]):
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for b in range(Z.shape[1]):
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ret += numpy.abs(numpy.dot(y, numpy.dot(Z[a, b], y.conjugate()))
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ret += np.abs(np.dot(y, np.dot(Z[a, b], y.conjugate()))
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- (1.0 if a == b else 0.0))**2
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return ret
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# use the minimization routine from scipy
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res = minimize(chi2, numpy.ones(2 * N.shape[-1]))
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res = minimize(chi2, np.ones(2 * N.shape[-1]))
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# if the minimization fails, there is probably no symmetry
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if not res.success: continue
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@ -1295,10 +1311,10 @@ class SumkDFT(object):
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if res.fun > threshold: continue
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# reinterpret the solution as a complex number
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y = res.x.view(numpy.complex_)
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y = res.x.view(np.complex_)
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# reconstruct the T matrix
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T = numpy.zeros(N.shape[:-1], dtype=numpy.complex_)
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T = np.zeros(N.shape[:-1], dtype=np.complex_)
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for i in range(len(y)):
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T += N[:, :, i] * y[i]
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@ -1336,9 +1352,9 @@ class SumkDFT(object):
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# C1(v1^dagger G1 v1) = C2(v2^dagger G2 v2)
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if (ind1 < 0) and (ind2 >= 0):
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if conjugate:
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self.deg_shells[ish][ind2][block1] = numpy.dot(T.conjugate().transpose(), v2[0].conjugate()), not v2[1]
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self.deg_shells[ish][ind2][block1] = np.dot(T.conjugate().transpose(), v2[0].conjugate()), not v2[1]
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else:
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self.deg_shells[ish][ind2][block1] = numpy.dot(T.conjugate().transpose(), v2[0]), v2[1]
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self.deg_shells[ish][ind2][block1] = np.dot(T.conjugate().transpose(), v2[0]), v2[1]
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# the first block is already present
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# set v2 and C2 so that they are compatible with
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# C(T gf1 T^dagger) = gf2
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@ -1346,9 +1362,9 @@ class SumkDFT(object):
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# C1(v1^dagger G1 v1) = C2(v2^dagger G2 v2)
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elif (ind1 >= 0) and (ind2 < 0):
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if conjugate:
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self.deg_shells[ish][ind1][block2] = numpy.dot(T.conjugate(), v1[0].conjugate()), not v1[1]
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self.deg_shells[ish][ind1][block2] = np.dot(T.conjugate(), v1[0].conjugate()), not v1[1]
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else:
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self.deg_shells[ish][ind1][block2] = numpy.dot(T, v1[0]), v1[1]
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self.deg_shells[ish][ind1][block2] = np.dot(T, v1[0]), v1[1]
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# the blocks are not already present
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# we arbitrarily choose v1=eye and C1=False and
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# set v2 and C2 so that they are compatible with
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@ -1357,7 +1373,7 @@ class SumkDFT(object):
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# C1(v1^dagger G1 v1) = C2(v2^dagger G2 v2)
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elif (ind1 < 0) and (ind2 < 0):
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d = dict()
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d[block1] = numpy.eye(*gf1.target_shape), False
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d[block1] = np.eye(*gf1.target_shape), False
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if conjugate:
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d[block2] = T.conjugate(), True
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else:
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@ -1418,7 +1434,7 @@ class SumkDFT(object):
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"calculate_diagonalization_matrix: Choices for prop_to_be_diagonal are 'eal' or 'dm'.")
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return 0
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trans = [{block: numpy.eye(block_dim) for block, block_dim in gfs} for gfs in self.gf_struct_sumk]
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trans = [{block: np.eye(block_dim) for block, block_dim in gfs} for gfs in self.gf_struct_sumk]
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for ish in shells:
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trafo = {}
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@ -1427,10 +1443,10 @@ class SumkDFT(object):
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prop[ish] = self.block_structure.convert_matrix(prop[ish], space_from='sumk', space_to='solver')
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# Get diagonalisation matrix, if not already diagonal
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for name in prop[ish]:
|
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if numpy.sum(abs(prop[ish][name]-numpy.diag(numpy.diagonal(prop[ish][name])))) > 1e-13:
|
||||
trafo[name] = numpy.linalg.eigh(prop[ish][name])[1].conj().T
|
||||
if np.sum(abs(prop[ish][name]-np.diag(np.diagonal(prop[ish][name])))) > 1e-13:
|
||||
trafo[name] = np.linalg.eigh(prop[ish][name])[1].conj().T
|
||||
else:
|
||||
trafo[name] = numpy.identity(numpy.shape(prop[ish][name])[0])
|
||||
trafo[name] = np.identity(np.shape(prop[ish][name])[0])
|
||||
# Transform back to sumk if necessay, blocks change in this step!
|
||||
if calc_in_solver_blocks:
|
||||
trafo = self.block_structure.convert_matrix(trafo, space_from='solver', space_to='sumk')
|
||||
|
|
@ -1467,10 +1483,10 @@ class SumkDFT(object):
|
|||
dens_mat = [{} for icrsh in range(self.n_corr_shells)]
|
||||
for icrsh in range(self.n_corr_shells):
|
||||
for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
|
||||
dens_mat[icrsh][sp] = numpy.zeros(
|
||||
[self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], numpy.complex_)
|
||||
dens_mat[icrsh][sp] = np.zeros(
|
||||
[self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], np.complex_)
|
||||
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
ikarray = np.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
|
||||
if method == "using_gf":
|
||||
|
|
@ -1485,7 +1501,7 @@ class SumkDFT(object):
|
|||
ntoi = self.spin_names_to_ind[self.SO]
|
||||
spn = self.spin_block_names[self.SO]
|
||||
dims = {sp:self.n_orbitals[ik, ntoi[sp]] for sp in spn}
|
||||
MMat = [numpy.zeros([dims[sp], dims[sp]], numpy.complex_) for sp in spn]
|
||||
MMat = [np.zeros([dims[sp], dims[sp]], np.complex_) for sp in spn]
|
||||
|
||||
for isp, sp in enumerate(spn):
|
||||
ind = ntoi[sp]
|
||||
|
|
@ -1508,10 +1524,10 @@ class SumkDFT(object):
|
|||
n_orb = self.n_orbitals[ik, ind]
|
||||
projmat = self.proj_mat[ik, ind, icrsh, 0:dim, 0:n_orb]
|
||||
if method == "using_gf":
|
||||
dens_mat[icrsh][sp] += numpy.dot(numpy.dot(projmat, MMat[isp]),
|
||||
dens_mat[icrsh][sp] += np.dot(np.dot(projmat, MMat[isp]),
|
||||
projmat.transpose().conjugate())
|
||||
elif method == "using_point_integration":
|
||||
dens_mat[icrsh][sp] += self.bz_weights[ik] * numpy.dot(numpy.dot(projmat, MMat[isp]),
|
||||
dens_mat[icrsh][sp] += self.bz_weights[ik] * np.dot(np.dot(projmat, MMat[isp]),
|
||||
projmat.transpose().conjugate())
|
||||
|
||||
# get data from nodes:
|
||||
|
|
@ -1530,7 +1546,7 @@ class SumkDFT(object):
|
|||
for sp in dens_mat[icrsh]:
|
||||
if self.rot_mat_time_inv[icrsh] == 1:
|
||||
dens_mat[icrsh][sp] = dens_mat[icrsh][sp].conjugate()
|
||||
dens_mat[icrsh][sp] = numpy.dot(numpy.dot(self.rot_mat[icrsh].conjugate().transpose(), dens_mat[icrsh][sp]),
|
||||
dens_mat[icrsh][sp] = np.dot(np.dot(self.rot_mat[icrsh].conjugate().transpose(), dens_mat[icrsh][sp]),
|
||||
self.rot_mat[icrsh])
|
||||
|
||||
return dens_mat
|
||||
|
|
@ -1565,8 +1581,8 @@ class SumkDFT(object):
|
|||
eff_atlevels = [{} for ish in range(self.n_inequiv_shells)]
|
||||
for ish in range(self.n_inequiv_shells):
|
||||
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]:
|
||||
eff_atlevels[ish][sp] = numpy.identity(
|
||||
self.corr_shells[self.inequiv_to_corr[ish]]['dim'], numpy.complex_)
|
||||
eff_atlevels[ish][sp] = np.identity(
|
||||
self.corr_shells[self.inequiv_to_corr[ish]]['dim'], np.complex_)
|
||||
eff_atlevels[ish][sp] *= -self.chemical_potential
|
||||
eff_atlevels[ish][
|
||||
sp] -= self.dc_imp[self.inequiv_to_corr[ish]][sp]
|
||||
|
|
@ -1579,18 +1595,18 @@ class SumkDFT(object):
|
|||
for icrsh in range(self.n_corr_shells):
|
||||
dim = self.corr_shells[icrsh]['dim']
|
||||
for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
|
||||
self.Hsumk[icrsh][sp] = numpy.zeros(
|
||||
[dim, dim], numpy.complex_)
|
||||
self.Hsumk[icrsh][sp] = np.zeros(
|
||||
[dim, dim], np.complex_)
|
||||
for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh]['SO']]):
|
||||
ind = self.spin_names_to_ind[
|
||||
self.corr_shells[icrsh]['SO']][sp]
|
||||
for ik in range(self.n_k):
|
||||
n_orb = self.n_orbitals[ik, ind]
|
||||
MMat = numpy.identity(n_orb, numpy.complex_)
|
||||
MMat = np.identity(n_orb, np.complex_)
|
||||
MMat = self.hopping[
|
||||
ik, ind, 0:n_orb, 0:n_orb] - (1 - 2 * isp) * self.h_field * MMat
|
||||
projmat = self.proj_mat[ik, ind, icrsh, 0:dim, 0:n_orb]
|
||||
self.Hsumk[icrsh][sp] += self.bz_weights[ik] * numpy.dot(numpy.dot(projmat, MMat),
|
||||
self.Hsumk[icrsh][sp] += self.bz_weights[ik] * np.dot(np.dot(projmat, MMat),
|
||||
projmat.conjugate().transpose())
|
||||
# symmetrisation:
|
||||
if self.symm_op != 0:
|
||||
|
|
@ -1603,7 +1619,7 @@ class SumkDFT(object):
|
|||
if self.rot_mat_time_inv[icrsh] == 1:
|
||||
self.Hsumk[icrsh][sp] = self.Hsumk[
|
||||
icrsh][sp].conjugate()
|
||||
self.Hsumk[icrsh][sp] = numpy.dot(numpy.dot(self.rot_mat[icrsh].conjugate().transpose(), self.Hsumk[icrsh][sp]),
|
||||
self.Hsumk[icrsh][sp] = np.dot(np.dot(self.rot_mat[icrsh].conjugate().transpose(), self.Hsumk[icrsh][sp]),
|
||||
self.rot_mat[icrsh])
|
||||
|
||||
# add to matrix:
|
||||
|
|
@ -1628,7 +1644,7 @@ class SumkDFT(object):
|
|||
dim = self.corr_shells[icrsh]['dim']
|
||||
spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
|
||||
for sp in spn:
|
||||
self.dc_imp[icrsh][sp] = numpy.zeros([dim, dim], numpy.float_)
|
||||
self.dc_imp[icrsh][sp] = np.zeros([dim, dim], np.float_)
|
||||
self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)]
|
||||
|
||||
def set_dc(self, dc_imp, dc_energ):
|
||||
|
|
@ -1706,7 +1722,7 @@ class SumkDFT(object):
|
|||
Ncr[bl] += dens_mat[block].real.trace()
|
||||
Ncrtot = sum(Ncr.values())
|
||||
for sp in spn:
|
||||
self.dc_imp[icrsh][sp] = numpy.identity(dim, numpy.float_)
|
||||
self.dc_imp[icrsh][sp] = np.identity(dim, np.float_)
|
||||
if self.SP == 0: # average the densities if there is no SP:
|
||||
Ncr[sp] = Ncrtot / len(spn)
|
||||
# correction for SO: we have only one block in this case, but
|
||||
|
|
@ -1771,8 +1787,8 @@ class SumkDFT(object):
|
|||
if transform:
|
||||
for sp in spn:
|
||||
T = self.block_structure.effective_transformation_sumk[icrsh][sp]
|
||||
self.dc_imp[icrsh][sp] = numpy.dot(T.conjugate().transpose(),
|
||||
numpy.dot(self.dc_imp[icrsh][sp], T))
|
||||
self.dc_imp[icrsh][sp] = np.dot(T.conjugate().transpose(),
|
||||
np.dot(self.dc_imp[icrsh][sp], T))
|
||||
|
||||
def add_dc(self):
|
||||
r"""
|
||||
|
|
@ -1798,12 +1814,10 @@ class SumkDFT(object):
|
|||
for bname, gf in sigma_minus_dc[icrsh]:
|
||||
# Transform dc_imp to global coordinate system
|
||||
if self.use_rotations:
|
||||
dccont = numpy.dot(self.rot_mat[icrsh], numpy.dot(self.dc_imp[icrsh][
|
||||
bname], self.rot_mat[icrsh].conjugate().transpose()))
|
||||
gf -= np.dot(self.rot_mat[icrsh], np.dot(self.dc_imp[icrsh][
|
||||
bname], self.rot_mat[icrsh].conjugate().transpose()))
|
||||
else:
|
||||
dccont = self.dc_imp[icrsh][bname]
|
||||
|
||||
sigma_minus_dc[icrsh][bname] -= dccont
|
||||
gf -= self.dc_imp[icrsh][bname]
|
||||
|
||||
return sigma_minus_dc
|
||||
|
||||
|
|
@ -1844,7 +1858,7 @@ class SumkDFT(object):
|
|||
v, C = degsh[key]
|
||||
else:
|
||||
# for backward compatibility, allow degsh to be a list
|
||||
v = numpy.eye(*ss.target_shape)
|
||||
v = np.eye(*ss.target_shape)
|
||||
C = False
|
||||
# the helper is in the basis where the blocks are all equal
|
||||
helper.from_L_G_R(v.conjugate().transpose(), gf_to_symm[key], v)
|
||||
|
|
@ -1858,7 +1872,7 @@ class SumkDFT(object):
|
|||
v, C = degsh[key]
|
||||
else:
|
||||
# for backward compatibility, allow degsh to be a list
|
||||
v = numpy.eye(*ss.target_shape)
|
||||
v = np.eye(*ss.target_shape)
|
||||
C = False
|
||||
if C:
|
||||
gf_to_symm[key].from_L_G_R(v, ss.transpose().copy(), v.conjugate().transpose())
|
||||
|
|
@ -1915,7 +1929,7 @@ class SumkDFT(object):
|
|||
if mu is None:
|
||||
mu = self.chemical_potential
|
||||
dens = 0.0
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
ikarray = np.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
G_latt = self.lattice_gf(
|
||||
ik=ik, mu=mu, with_Sigma=with_Sigma, with_dc=with_dc, broadening=broadening)
|
||||
|
|
@ -2046,16 +2060,16 @@ class SumkDFT(object):
|
|||
# Convert Fermi weights to a density matrix
|
||||
dens_mat_dft = {}
|
||||
for sp in spn:
|
||||
dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(numpy.complex_) for ik in range(self.n_k)]
|
||||
dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(np.complex_) for ik in range(self.n_k)]
|
||||
|
||||
|
||||
# Set up deltaN:
|
||||
deltaN = {}
|
||||
for sp in spn:
|
||||
deltaN[sp] = [numpy.zeros([self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[
|
||||
ik, ntoi[sp]]], numpy.complex_) for ik in range(self.n_k)]
|
||||
deltaN[sp] = [np.zeros([self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[
|
||||
ik, ntoi[sp]]], np.complex_) for ik in range(self.n_k)]
|
||||
|
||||
ikarray = numpy.arange(self.n_k)
|
||||
ikarray = np.arange(self.n_k)
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
G_latt_iw = self.lattice_gf(
|
||||
ik=ik, mu=self.chemical_potential, iw_or_w="iw")
|
||||
|
|
@ -2075,11 +2089,11 @@ class SumkDFT(object):
|
|||
if dm_type in ['vasp','qe']:
|
||||
# In 'vasp'-mode subtract the DFT density matrix
|
||||
nb = self.n_orbitals[ik, ntoi[bname]]
|
||||
diag_inds = numpy.diag_indices(nb)
|
||||
diag_inds = np.diag_indices(nb)
|
||||
deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik][:nb]
|
||||
|
||||
if self.charge_mixing and self.deltaNOld is not None:
|
||||
G2 = numpy.sum(self.kpts_cart[ik,:]**2)
|
||||
G2 = np.sum(self.kpts_cart[ik,:]**2)
|
||||
# Kerker mixing
|
||||
mix_fac = self.charge_mixing_alpha * G2 / (G2 + self.charge_mixing_gamma**2)
|
||||
deltaN[bname][ik][diag_inds] = (1.0 - mix_fac) * self.deltaNOld[bname][ik][diag_inds] + mix_fac * deltaN[bname][ik][diag_inds]
|
||||
|
|
@ -2088,7 +2102,7 @@ class SumkDFT(object):
|
|||
b1, b2 = band_window[isp][ik, :2]
|
||||
nb = b2 - b1 + 1
|
||||
assert nb == self.n_orbitals[ik, ntoi[bname]], "Number of bands is inconsistent at ik = %s"%(ik)
|
||||
band_en_correction += numpy.dot(deltaN[bname][ik], self.hopping[ik, isp, :nb, :nb]).trace().real * self.bz_weights[ik]
|
||||
band_en_correction += np.dot(deltaN[bname][ik], self.hopping[ik, isp, :nb, :nb]).trace().real * self.bz_weights[ik]
|
||||
|
||||
# mpi reduce:
|
||||
for bname in deltaN:
|
||||
|
|
@ -2157,9 +2171,9 @@ class SumkDFT(object):
|
|||
fout.close()
|
||||
elif dm_type == 'vasp':
|
||||
if kpts_to_write is None:
|
||||
kpts_to_write = numpy.arange(self.n_k)
|
||||
kpts_to_write = np.arange(self.n_k)
|
||||
else:
|
||||
assert numpy.min(kpts_to_write) >= 0 and numpy.max(kpts_to_write) < self.n_k
|
||||
assert np.min(kpts_to_write) >= 0 and np.max(kpts_to_write) < self.n_k
|
||||
|
||||
assert self.SP == 0, "Spin-polarized density matrix is not implemented"
|
||||
|
||||
|
|
@ -2188,7 +2202,7 @@ class SumkDFT(object):
|
|||
with open(filename, 'w') as f:
|
||||
# determine the number of spin blocks
|
||||
n_spin_blocks = self.SP + 1 - self.SO
|
||||
nbmax = numpy.max(self.n_orbitals)
|
||||
nbmax = np.max(self.n_orbitals)
|
||||
# output beta and mu in Hartrees
|
||||
beta = G_latt_iw.mesh.beta * self.energy_unit
|
||||
mu = self.chemical_potential/self.energy_unit
|
||||
|
|
@ -2223,7 +2237,7 @@ class SumkDFT(object):
|
|||
assert self.SP == 0, "Spin-polarized density matrix is not implemented"
|
||||
|
||||
subgrp = 'dft_update'
|
||||
delta_N = numpy.zeros([self.n_k, max(self.n_orbitals[:,0]), max(self.n_orbitals[:,0])], dtype=complex)
|
||||
delta_N = np.zeros([self.n_k, max(self.n_orbitals[:,0]), max(self.n_orbitals[:,0])], dtype=complex)
|
||||
mpi.report(" %i -1 ! Number of k-points, default number of bands\n"%(self.n_k))
|
||||
for ik in range(self.n_k):
|
||||
ib1 = band_window[0][ik, 0]
|
||||
|
|
@ -2255,10 +2269,10 @@ class SumkDFT(object):
|
|||
|
||||
def calculate_min_max_band_energies(self):
|
||||
hop = self.hopping
|
||||
diag_hop = numpy.zeros(hop.shape[:-1])
|
||||
diag_hop = np.zeros(hop.shape[:-1])
|
||||
hop_slice = mpi.slice_array(hop)
|
||||
diag_hop_slice = mpi.slice_array(diag_hop)
|
||||
diag_hop_slice[:] = numpy.linalg.eigvalsh(hop_slice)
|
||||
diag_hop_slice[:] = np.linalg.eigvalsh(hop_slice)
|
||||
diag_hop = mpi.all_reduce(mpi.world, diag_hop, lambda x, y: x + y)
|
||||
min_band_energy = diag_hop.min().real
|
||||
max_band_energy = diag_hop.max().real
|
||||
|
|
@ -2297,7 +2311,7 @@ class SumkDFT(object):
|
|||
def check_projectors(self):
|
||||
"""Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and
|
||||
specifically that it matches DFT."""
|
||||
dens_mat = [numpy.zeros([self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], numpy.complex_)
|
||||
dens_mat = [np.zeros([self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], np.complex_)
|
||||
for icrsh in range(self.n_corr_shells)]
|
||||
|
||||
for ik in range(self.n_k):
|
||||
|
|
@ -2306,7 +2320,7 @@ class SumkDFT(object):
|
|||
n_orb = self.n_orbitals[ik, 0]
|
||||
projmat = self.proj_mat[ik, 0, icrsh, 0:dim, 0:n_orb]
|
||||
dens_mat[icrsh][
|
||||
:, :] += numpy.dot(projmat, projmat.transpose().conjugate()) * self.bz_weights[ik]
|
||||
:, :] += np.dot(projmat, projmat.transpose().conjugate()) * self.bz_weights[ik]
|
||||
|
||||
if self.symm_op != 0:
|
||||
dens_mat = self.symmcorr.symmetrize(dens_mat)
|
||||
|
|
@ -2316,7 +2330,7 @@ class SumkDFT(object):
|
|||
for icrsh in range(self.n_corr_shells):
|
||||
if self.rot_mat_time_inv[icrsh] == 1:
|
||||
dens_mat[icrsh] = dens_mat[icrsh].conjugate()
|
||||
dens_mat[icrsh] = numpy.dot(numpy.dot(self.rot_mat[icrsh].conjugate().transpose(), dens_mat[icrsh]),
|
||||
dens_mat[icrsh] = np.dot(np.dot(self.rot_mat[icrsh].conjugate().transpose(), dens_mat[icrsh]),
|
||||
self.rot_mat[icrsh])
|
||||
|
||||
return dens_mat
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user