mirror of
https://github.com/triqs/dft_tools
synced 2024-12-21 11:53:41 +01:00
fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24)
This commit is contained in:
Alexander Hampel
parent
678fc126a8
commit
1e3578cac8
@ -25,19 +25,19 @@ calculation. The default name of this group is `dft_input`. Its contents are
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================= ====================================================================== =====================================================================================
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Name Type Meaning
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================= ====================================================================== =====================================================================================
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energy_unit numpy.float Unit of energy used for the calculation.
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n_k numpy.int Number of k-points used for the BZ integration.
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k_dep_projection numpy.int 1 if the dimension of the projection operators depend on the k-point,
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energy_unit float Unit of energy used for the calculation.
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n_k int Number of k-points used for the BZ integration.
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k_dep_projection int 1 if the dimension of the projection operators depend on the k-point,
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0 otherwise.
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SP numpy.int 1 for spin-polarised Hamiltonian, 0 for paramagnetic Hamiltonian.
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SO numpy.int 1 if spin-orbit interaction is included, 0 otherwise.
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charge_below numpy.float Number of electrons in the crystal below the correlated orbitals.
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SP int 1 for spin-polarised Hamiltonian, 0 for paramagnetic Hamiltonian.
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SO int 1 if spin-orbit interaction is included, 0 otherwise.
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charge_below float Number of electrons in the crystal below the correlated orbitals.
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Note that this is for compatibility with dmftproj, otherwise set to 0
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density_required numpy.float Required total electron density. Needed to determine the chemical potential.
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density_required float Required total electron density. Needed to determine the chemical potential.
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The density in the projection window is then `density_required`-`charge_below`.
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symm_op numpy.int 1 if symmetry operations are used for the BZ sums,
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symm_op int 1 if symmetry operations are used for the BZ sums,
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0 if all k-points are directly included in the input.
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n_shells numpy.int Number of atomic shells for which post-processing is possible.
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n_shells int Number of atomic shells for which post-processing is possible.
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Note: this is `not` the number of correlated orbitals!
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If there are two equivalent atoms in the unit cell, `n_shells` is 2.
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shells list of dict {string:int}, dim n_shells x 4 Atomic shell information.
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@ -46,17 +46,17 @@ shells list of dict {string:int}, dim n_shells x 4
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'l' is the angular quantum number, 'dim' is the dimension of the atomic shell.
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e.g. for two equivalent atoms in the unit cell, `atom` runs from 0 to 1,
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but `sort` can take only one value 0.
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n_corr_shells numpy.int Number of correlated atomic shells.
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n_corr_shells int Number of correlated atomic shells.
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If there are two correlated equivalent atoms in the unit cell, `n_corr_shells` is 2.
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n_inequiv_shells numpy.int Number of inequivalent atomic shells. Needs to be smaller than `n_corr_shells`.
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n_inequiv_shells int Number of inequivalent atomic shells. Needs to be smaller than `n_corr_shells`.
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The up / downfolding routines mediate between all correlated shells and the
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actual inequivalent shells, by using the self-energy etc. for all equal shells
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belonging to the same class of inequivalent shells. The mapping is performed with
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information stored in `corr_to_inequiv` and `inequiv_to_corr`.
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corr_to_inequiv list of numpy.int, dim `n_corr_shells` mapping from correlated shells to inequivalent correlated shells.
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corr_to_inequiv list of int, dim `n_corr_shells` mapping from correlated shells to inequivalent correlated shells.
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A list of length `n_corr_shells` containing integers, where same numbers mark
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equivalent sites.
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inequiv_to_corr list of numpy.int, dim `n_inequiv_shells` A list of length `n_inequiv_shells` containing list indices as integers pointing
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inequiv_to_corr list of int, dim `n_inequiv_shells` A list of length `n_inequiv_shells` containing list indices as integers pointing
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to the corresponding sites in `corr_to_inequiv`.
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corr_shells list of dict {string:int}, dim n_corr_shells x 6 Correlated orbital information.
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For each correlated shell, have a dict with keys
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@ -64,28 +64,28 @@ corr_shells list of dict {string:int}, dim n_corr_shells x 6
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'atom' is the atom index, 'sort' defines the equivalency of the atoms,
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'l' is the angular quantum number, 'dim' is the dimension of the atomic shell.
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'SO' is one if spin-orbit is included, 0 otherwise, 'irep' is a dummy integer 0.
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use_rotations numpy.int 1 if local and global coordinate systems are used, 0 otherwise.
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rot_mat list of numpy.array.complex, Rotation matrices for correlated shells, if `use_rotations`.
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use_rotations int 1 if local and global coordinate systems are used, 0 otherwise.
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rot_mat list of array.complex, Rotation matrices for correlated shells, if `use_rotations`.
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dim n_corr_shells x [corr_shells['dim'],corr_shells['dim']] These rotations are automatically applied for up / downfolding.
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Set to the unity matrix if no rotations are used.
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rot_mat_time_inv list of numpy.int, dim n_corr_shells If `SP` is 1, 1 if the coordinate transformation contains inversion, 0 otherwise.
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rot_mat_time_inv list of int, dim n_corr_shells If `SP` is 1, 1 if the coordinate transformation contains inversion, 0 otherwise.
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If `use_rotations` or `SP` is 0, give a list of zeros.
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n_reps numpy.int Number of irreducible representations of the correlated shell.
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n_reps int Number of irreducible representations of the correlated shell.
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e.g. 2 if eg/t2g splitting is used.
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dim_reps list of numpy.int, dim n_reps Dimension of the representations.
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dim_reps list of int, dim n_reps Dimension of the representations.
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e.g. [2,3] for eg/t2g subsets.
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T list of numpy.array.complex, Transformation matrix from the spherical harmonics to impurity problem basis
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T list of array.complex, Transformation matrix from the spherical harmonics to impurity problem basis
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dim n_inequiv_corr_shell x normally the real cubic harmonics).
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[max(corr_shell['dim']),max(corr_shell['dim'])] This matrix can be used to calculate the 4-index U matrix, not automatically done.
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n_orbitals numpy.array.int, dim [n_k,SP+1-SO] Number of Bloch bands included in the projection window for each k-point.
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n_orbitals array.int, dim [n_k,SP+1-SO] Number of Bloch bands included in the projection window for each k-point.
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If SP+1-SO=2, the number of included bands may depend on the spin projection up/down.
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proj_mat numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals.
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proj_mat array.complex, Projection matrices from Bloch bands to Wannier orbitals.
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dim [n_k,SP+1-SO,n_corr_shells,max(corr_shell['dim']),max(n_orbitals)] For efficient storage reasons, all matrices must be of the same size
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(given by last two indices).
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For k-points with fewer bands, only the first entries are used, the rest are zero.
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e.g. if number of Bloch bands ranges from 4-6, all matrices are of size 6.
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bz_weights numpy.array.float, dim n_k Weights of the k-points for the k summation. Soon be replaced by `kpt_weights`
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hopping numpy.array.complex, Non-interacting Hamiltonian matrix for each k point.
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bz_weights array.float, dim n_k Weights of the k-points for the k summation. Soon be replaced by `kpt_weights`
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hopping array.complex, Non-interacting Hamiltonian matrix for each k point.
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dim [n_k,SP+1-SO,max(n_orbitals),max(n_orbitals)] As for `proj_mat`, all matrices have to be of the same size.
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================= ====================================================================== =====================================================================================
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@ -100,18 +100,18 @@ For the Vasp converter:
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================= ====================================================================== =====================================================================================
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Name Type Meaning
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================= ====================================================================== =====================================================================================
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kpt_basis numpy.array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors.
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kpts numpy.array.float, dim n_k x 3 k-points given in reciprocal coordinates.
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kpt_weights numpy.array.float, dim n_k Weights of the k-points for the k summation.
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kpt_basis array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors.
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kpts array.float, dim n_k x 3 k-points given in reciprocal coordinates.
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kpt_weights array.float, dim n_k Weights of the k-points for the k summation.
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proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or
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in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in
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orbital basis, whereas in projection mode hopping is written in band basis.
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proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk`
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proj_mat_csc array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk`
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dim approach. No site index is given, since hk is written in orbital basis. The last to
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[n_k,SP+1-SO, n_corr_shells x max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space.
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dft_fermi_weights numpy.array.float, dim n_k x 1 x max(n_orbitals) DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation
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dft_fermi_weights array.float, dim n_k x 1 x max(n_orbitals) DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation
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(stored in dft_misc_input) of density matrix correction.
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band_window list of numpy.array.int , dim(SP+1-SO)x n_k x 2 Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for
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band_window list of array.int , dim(SP+1-SO)x n_k x 2 Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for
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(stored in dft_misc_input) writing out the GAMMA file.
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================= ====================================================================== =====================================================================================
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@ -637,7 +637,7 @@ class BlockStructure(object):
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return self._create_gf_or_matrix(ish, gf_function, BlockGf, space, **kwargs)
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def create_matrix(self, ish=0, space='solver', dtype=np.complex_):
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def create_matrix(self, ish=0, space='solver', dtype=complex):
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""" Create a zero matrix having the correct structure.
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For ``space='solver'``, the structure is according to
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@ -131,7 +131,7 @@ class HkConverter(ConverterTools):
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use_rotations = 0
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rot_mat = [numpy.identity(
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corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
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corr_shells[icrsh]['dim'], complex) for icrsh in range(n_corr_shells)]
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rot_mat_time_inv = [0 for i in range(n_corr_shells)]
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# Representative representations are read from file
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@ -149,7 +149,7 @@ class HkConverter(ConverterTools):
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# Wien2k)
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ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
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lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
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T.append(numpy.zeros([lmax, lmax], numpy.complex_))
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T.append(numpy.zeros([lmax, lmax], complex))
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T[ish] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0],
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[1.0 / sqrt(2.0), 0.0, 0.0,
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@ -167,11 +167,11 @@ class HkConverter(ConverterTools):
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# define the number of n_orbitals for all k points: it is the
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# number of total bands and independent of k!
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n_orbitals = numpy.ones(
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[n_k, n_spin_blocs], numpy.int) * sum([sh['dim'] for sh in shells])
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[n_k, n_spin_blocs], int) * sum([sh['dim'] for sh in shells])
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# Initialise the projectors:
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proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
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[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
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[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
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# Read the projectors from the file:
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for ik in range(n_k):
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@ -193,9 +193,9 @@ class HkConverter(ConverterTools):
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# now define the arrays for weights and hopping ...
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# w(k_index), default normalisation
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bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
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bz_weights = numpy.ones([n_k], float) / float(n_k)
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hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
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n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
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n_orbitals), numpy.max(n_orbitals)], complex)
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if (weights_in_file):
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# weights in the file
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@ -152,10 +152,10 @@ class ElectronicStructure:
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# Spin factor
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sp_fac = 2.0 if ns == 1 and not self.nc_flag else 1.0
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den_mat = np.zeros((ns, nproj, nproj), dtype=np.float64)
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overlap = np.zeros((ns, nproj, nproj), dtype=np.float64)
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# ov_min = np.ones((ns, nproj, nproj), dtype=np.float64) * 100.0
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# ov_max = np.zeros((ns, nproj, nproj), dtype=np.float64)
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den_mat = np.zeros((ns, nproj, nproj), dtype=float)
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overlap = np.zeros((ns, nproj, nproj), dtype=float)
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# ov_min = np.ones((ns, nproj, nproj), dtype=float) * 100.0
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# ov_max = np.zeros((ns, nproj, nproj), dtype=float)
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for ispin in range(ns):
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for ik in range(nk):
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kweight = self.kmesh['kweights'][ik]
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@ -268,7 +268,7 @@ class ConfigParameters:
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err_mess = "Complex matrix must contain 2*M values:\n%s"%(par_str)
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assert 2 * (nm // 2) == nm, err_mess
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tmp = np.array(rows, dtype=np.complex128)
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tmp = np.array(rows, dtype=complex)
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mat = tmp[:, 0::2] + 1.0j * tmp[:, 1::2]
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return mat
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@ -68,7 +68,7 @@ class ProjectorGroup:
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# Determine the minimum and maximum band numbers
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if 'bands' in gr_pars:
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nk, nband, ns_band = eigvals.shape
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ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
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ib_win = np.zeros((nk, ns_band, 2), dtype=int)
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ib_win[:,:,0] = gr_pars['bands'][0]-1
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ib_win[:,:,1] = gr_pars['bands'][1]-1
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ib_min = gr_pars['bands'][0] - 1
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@ -152,7 +152,7 @@ class ProjectorGroup:
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block_maps, ndim = self.get_block_matrix_map()
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_, ns, nk, _, _ = self.shells[0].proj_win.shape
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p_mat = np.zeros((ndim, self.nb_max), dtype=np.complex128)
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p_mat = np.zeros((ndim, self.nb_max), dtype=complex)
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# Note that 'ns' and 'nk' are the same for all shells
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for isp in range(ns):
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for ik in range(nk):
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@ -201,7 +201,7 @@ class ProjectorGroup:
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_, ns, nk, _, _ = self.shells[0].proj_win.shape
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self.hk = np.zeros((ns,nk,ndim,ndim), dtype=np.complex128)
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self.hk = np.zeros((ns,nk,ndim,ndim), dtype=complex)
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# Note that 'ns' and 'nk' are the same for all shells
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for isp in range(ns):
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for ik in range(nk):
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@ -209,7 +209,7 @@ class ProjectorGroup:
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bmax = self.ib_win[ik, isp, 1]+1
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nb = bmax - bmin
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p_mat = np.zeros((ndim, nb), dtype=np.complex128)
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p_mat = np.zeros((ndim, nb), dtype=complex)
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#print(bmin,bmax,nb)
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# Combine all projectors of the group to one block projector
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for bl_map in block_maps:
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@ -251,8 +251,8 @@ class ProjectorGroup:
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block_maps, ndim = self.get_block_matrix_map()
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_, ns, nk, _, _ = self.shells[0].proj_win.shape
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p_mat = np.zeros((ndim, self.nb_max), dtype=np.complex128)
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p_full = np.zeros((1,ns,nk,self.nb_max, self.nb_max), dtype=np.complex128)
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p_mat = np.zeros((ndim, self.nb_max), dtype=complex)
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p_full = np.zeros((1,ns,nk,self.nb_max, self.nb_max), dtype=complex)
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# Note that 'ns' and 'nk' are the same for all shells
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@ -452,7 +452,7 @@ class ProjectorGroup:
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raise Exception("Energy window does not overlap with the band structure")
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nk, nband, ns_band = eigvals.shape
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ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
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ib_win = np.zeros((nk, ns_band, 2), dtype=int)
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ib_min = 10000000
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ib_max = 0
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@ -155,7 +155,7 @@ class ProjectorShell:
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assert nr%ns_dim == 0, "Number of rows in TRANSFILE is not compatible with the spin dimension"
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ndim = nr // ns_dim
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self.tmatrices = np.zeros((nion, nr, nm * ns_dim), dtype=np.complex128)
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self.tmatrices = np.zeros((nion, nr, nm * ns_dim), dtype=complex)
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if is_complex:
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raw_matrices = raw_matrices[:, ::2] + raw_matrices[:, 1::2] * 1j
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@ -187,7 +187,7 @@ class ProjectorShell:
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ndim = nrow
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self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128)
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self.tmatrices = np.zeros((nion, nrow, nm), dtype=complex)
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for io in range(nion):
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self.tmatrices[io, :, :] = raw_matrix
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@ -200,9 +200,9 @@ class ProjectorShell:
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ndim = nm * ns_dim
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# We still need the matrices for the output
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self.tmatrices = np.zeros((nion, ndim, ndim), dtype=np.complex128)
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self.tmatrices = np.zeros((nion, ndim, ndim), dtype=complex)
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for io in range(nion):
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self.tmatrices[io, :, :] = np.identity(ndim, dtype=np.complex128)
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self.tmatrices[io, :, :] = np.identity(ndim, dtype=complex)
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return ndim
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@ -230,11 +230,11 @@ class ProjectorShell:
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# TODO: implement a non-collinear case
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# for a non-collinear case 'ndim' is 'ns * nm'
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ndim = self.tmatrices.shape[1]
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self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128)
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self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=complex)
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for ik in range(nk):
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kp = kmesh['kpoints'][ik]
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for io, ion in enumerate(self.ion_list):
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proj_k = np.zeros((ns, nlm, nb), dtype=np.complex128)
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proj_k = np.zeros((ns, nlm, nb), dtype=complex)
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qcoord = structure['qcoords'][ion]
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# kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
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# kphase = 1.0
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@ -249,7 +249,7 @@ class ProjectorShell:
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else:
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# No transformation: just copy the projectors as they are
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self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
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self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=complex)
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for io, ion in enumerate(self.ion_list):
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qcoord = structure['qcoords'][ion]
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for m in range(nlm):
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@ -282,7 +282,7 @@ class ProjectorShell:
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# Set the dimensions of the array
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nion, ns, nk, nlm, nbtot = self.proj_arr.shape
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# !!! Note that the order of the two last indices is different !!!
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self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
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self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=complex)
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# Select projectors for a given energy window
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ns_band = self.ib_win.shape[1]
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@ -310,14 +310,14 @@ class ProjectorShell:
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assert spin_diag, "spin_diag = False is not implemented"
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if site_diag:
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occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
|
||||
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
|
||||
occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=float)
|
||||
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=float)
|
||||
else:
|
||||
ndim = nion * nlm
|
||||
occ_mats = np.zeros((ns, 1, ndim, ndim), dtype=np.float64)
|
||||
overlaps = np.zeros((ns, 1, ndim, ndim), dtype=np.float64)
|
||||
occ_mats = np.zeros((ns, 1, ndim, ndim), dtype=float)
|
||||
overlaps = np.zeros((ns, 1, ndim, ndim), dtype=float)
|
||||
|
||||
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
|
||||
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=complex)
|
||||
kweights = el_struct.kmesh['kweights']
|
||||
occnums = el_struct.ferw
|
||||
ib1 = self.ib_min
|
||||
@ -332,7 +332,7 @@ class ProjectorShell:
|
||||
overlaps[isp, io, :, :] += np.dot(proj_k,
|
||||
proj_k.conj().T).real * weight
|
||||
else:
|
||||
proj_k = np.zeros((ndim, nbtot), dtype=np.complex128)
|
||||
proj_k = np.zeros((ndim, nbtot), dtype=complex)
|
||||
for isp in range(ns):
|
||||
for ik, weight, occ in zip(it.count(), kweights, occnums[isp, :, :]):
|
||||
for io in range(nion):
|
||||
@ -363,9 +363,9 @@ class ProjectorShell:
|
||||
assert site_diag, "site_diag = False is not implemented"
|
||||
assert spin_diag, "spin_diag = False is not implemented"
|
||||
|
||||
loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=np.complex128)
|
||||
loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=complex)
|
||||
|
||||
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
|
||||
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=complex)
|
||||
kweights = el_struct.kmesh['kweights']
|
||||
occnums = el_struct.ferw
|
||||
ib1 = self.ib_min
|
||||
@ -403,7 +403,7 @@ class ProjectorShell:
|
||||
|
||||
ne = len(emesh)
|
||||
dos = np.zeros((ne, ns, nion, nlm))
|
||||
w_k = np.zeros((nk, nb_max, ns, nion, nlm), dtype=np.complex128)
|
||||
w_k = np.zeros((nk, nb_max, ns, nion, nlm), dtype=complex)
|
||||
for isp in range(ns):
|
||||
for ik in range(nk):
|
||||
is_b = min(isp, ns_band)
|
||||
|
||||
@ -163,7 +163,7 @@ class Plocar:
|
||||
line = f.readline()
|
||||
nproj, nspin, nk, nband = list(map(int, line.split()))
|
||||
|
||||
plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128)
|
||||
plo = np.zeros((nproj, nspin, nk, nband), dtype=complex)
|
||||
proj_params = [{} for i in range(nproj)]
|
||||
|
||||
iproj_site = 0
|
||||
@ -251,7 +251,7 @@ class Plocar:
|
||||
except:
|
||||
print("!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR")
|
||||
|
||||
plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128)
|
||||
plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
|
||||
proj_params = [{} for i in range(nproj)]
|
||||
|
||||
iproj_site = 0
|
||||
@ -685,7 +685,7 @@ def read_symmcar(vasp_dir, symm_filename='SYMMCAR'):
|
||||
print(" {0:>26} {1:d}".format("L_max:", lmax))
|
||||
|
||||
rot_mats = np.zeros((nrot, lmax+1, mmax, mmax))
|
||||
rot_map = np.zeros((nrot, ntrans, nion), dtype=np.int32)
|
||||
rot_map = np.zeros((nrot, ntrans, nion), dtype=int)
|
||||
|
||||
for irot in range(nrot):
|
||||
# Empty line
|
||||
|
||||
@ -256,7 +256,7 @@ class VaspConverter(ConverterTools):
|
||||
|
||||
# NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP
|
||||
use_rotations = 1
|
||||
rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],numpy.complex_) for icrsh in range(n_corr_shells)]
|
||||
rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],complex) for icrsh in range(n_corr_shells)]
|
||||
rot_mat_time_inv = [0 for i in range(n_corr_shells)]
|
||||
|
||||
# TODO: implement transformation matrices
|
||||
@ -273,16 +273,16 @@ class VaspConverter(ConverterTools):
|
||||
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l']+1
|
||||
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
|
||||
# TODO: at the moment put T-matrices to identities
|
||||
T.append(numpy.identity(lmax, numpy.complex_))
|
||||
T.append(numpy.identity(lmax, complex))
|
||||
|
||||
# if nc_flag:
|
||||
## TODO: implement the noncollinear part
|
||||
# raise NotImplementedError("Noncollinear calculations are not implemented")
|
||||
# else:
|
||||
hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], numpy.complex_)
|
||||
f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], numpy.complex_)
|
||||
hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], complex)
|
||||
f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], complex)
|
||||
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(n_spin_blocs)]
|
||||
n_orbitals = numpy.zeros([n_k, n_spin_blocs], numpy.int)
|
||||
n_orbitals = numpy.zeros([n_k, n_spin_blocs], int)
|
||||
|
||||
|
||||
for isp in range(n_spin_blocs):
|
||||
@ -296,7 +296,7 @@ class VaspConverter(ConverterTools):
|
||||
f_weights[ik, isp, ib] = next(rf)
|
||||
|
||||
if self.proj_or_hk == 'hk':
|
||||
hopping = numpy.zeros([n_k, n_spin_blocs, n_orbs, n_orbs], numpy.complex_)
|
||||
hopping = numpy.zeros([n_k, n_spin_blocs, n_orbs, n_orbs], complex)
|
||||
# skip header lines
|
||||
hk_file = self.basename + '.hk%i'%(ig + 1)
|
||||
f_hk = open(hk_file, 'rt')
|
||||
@ -321,7 +321,7 @@ class VaspConverter(ConverterTools):
|
||||
# Projectors
|
||||
# print n_orbitals
|
||||
# print [crsh['dim'] for crsh in corr_shells]
|
||||
proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], numpy.complex_)
|
||||
proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], complex)
|
||||
|
||||
# TODO: implement reading from more than one projector group
|
||||
# In 'dmftproj' each ion represents a separate correlated shell.
|
||||
@ -348,7 +348,7 @@ class VaspConverter(ConverterTools):
|
||||
proj_mat_csc[ik, isp, ilm, ib] = complex(pr, pi)
|
||||
|
||||
# now save only projectors with flag 'corr' to proj_mat
|
||||
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
|
||||
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
|
||||
if self.proj_or_hk == 'proj':
|
||||
for ish, sh in enumerate(p_shells):
|
||||
if sh['corr']:
|
||||
|
||||
@ -200,7 +200,7 @@ class Wannier90Converter(ConverterTools):
|
||||
for ish in range(n_inequiv_shells):
|
||||
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
|
||||
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
|
||||
T.append(numpy.zeros([lmax, lmax], numpy.complex_))
|
||||
T.append(numpy.zeros([lmax, lmax], complex))
|
||||
|
||||
spin_w90name = ['_up', '_down']
|
||||
hamr_full = []
|
||||
@ -267,7 +267,7 @@ class Wannier90Converter(ConverterTools):
|
||||
# we assume spin up and spin down always have same total number
|
||||
# of WFs
|
||||
n_orbitals = numpy.ones(
|
||||
[self.n_k, n_spin], numpy.int) * self.nwfs
|
||||
[self.n_k, n_spin], int) * self.nwfs
|
||||
|
||||
else:
|
||||
# consistency check between the _up and _down file contents
|
||||
@ -322,7 +322,7 @@ class Wannier90Converter(ConverterTools):
|
||||
|
||||
# Third, compute the hoppings in reciprocal space
|
||||
hopping = numpy.zeros([self.n_k, n_spin, numpy.max(
|
||||
n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
|
||||
n_orbitals), numpy.max(n_orbitals)], complex)
|
||||
for isp in range(n_spin):
|
||||
# make Fourier transform H(R) -> H(k) : it can be done one spin at
|
||||
# a time
|
||||
@ -336,7 +336,7 @@ class Wannier90Converter(ConverterTools):
|
||||
# Then, initialise the projectors
|
||||
k_dep_projection = 0 # we always have the same number of WFs at each k-point
|
||||
proj_mat = numpy.zeros([self.n_k, n_spin, n_corr_shells, max(
|
||||
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
|
||||
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
|
||||
iorb = 0
|
||||
# Projectors simply consist in identity matrix blocks selecting those MLWFs that
|
||||
# correspond to the specific correlated shell indexed by icrsh.
|
||||
@ -346,7 +346,7 @@ class Wannier90Converter(ConverterTools):
|
||||
for icrsh in range(n_corr_shells):
|
||||
norb = corr_shells[icrsh]['dim']
|
||||
proj_mat[:, :, icrsh, 0:norb, iorb:iorb +
|
||||
norb] = numpy.identity(norb, numpy.complex_)
|
||||
norb] = numpy.identity(norb, complex)
|
||||
iorb += norb
|
||||
|
||||
# Finally, save all required data into the HDF archive:
|
||||
@ -410,7 +410,7 @@ class Wannier90Converter(ConverterTools):
|
||||
# Hamiltonian
|
||||
rvec_idx = numpy.zeros((nrpt, 3), dtype=int)
|
||||
rvec_deg = numpy.zeros(nrpt, dtype=int)
|
||||
h_of_r = [numpy.zeros((num_wf, num_wf), dtype=numpy.complex_)
|
||||
h_of_r = [numpy.zeros((num_wf, num_wf), dtype=complex)
|
||||
for n in range(nrpt)]
|
||||
|
||||
# variable currpos points to the current line in the file
|
||||
@ -607,7 +607,7 @@ class Wannier90Converter(ConverterTools):
|
||||
"""
|
||||
|
||||
twopi = 2 * numpy.pi
|
||||
h_of_k = [numpy.zeros((norb, norb), dtype=numpy.complex_)
|
||||
h_of_k = [numpy.zeros((norb, norb), dtype=complex)
|
||||
for ik in range(self.n_k)]
|
||||
ridx = numpy.array(list(range(self.nrpt)))
|
||||
for ik, ir in product(list(range(self.n_k)), ridx):
|
||||
|
||||
@ -152,7 +152,7 @@ class Wien2kConverter(ConverterTools):
|
||||
|
||||
use_rotations = 1
|
||||
rot_mat = [numpy.identity(
|
||||
corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)]
|
||||
corr_shells[icrsh]['dim'], complex) for icrsh in range(n_corr_shells)]
|
||||
|
||||
# read the matrices
|
||||
rot_mat_time_inv = [0 for i in range(n_corr_shells)]
|
||||
@ -183,7 +183,7 @@ class Wien2kConverter(ConverterTools):
|
||||
# is of dimension 2l+1 without SO, and 2*(2l+1) with SO!
|
||||
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
|
||||
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
|
||||
T.append(numpy.zeros([lmax, lmax], numpy.complex_))
|
||||
T.append(numpy.zeros([lmax, lmax], complex))
|
||||
|
||||
# now read it from file:
|
||||
for i in range(lmax):
|
||||
@ -197,14 +197,14 @@ class Wien2kConverter(ConverterTools):
|
||||
n_spin_blocs = SP + 1 - SO
|
||||
|
||||
# read the list of n_orbitals for all k points
|
||||
n_orbitals = numpy.zeros([n_k, n_spin_blocs], numpy.int)
|
||||
n_orbitals = numpy.zeros([n_k, n_spin_blocs], int)
|
||||
for isp in range(n_spin_blocs):
|
||||
for ik in range(n_k):
|
||||
n_orbitals[ik, isp] = int(next(R))
|
||||
|
||||
# Initialise the projectors:
|
||||
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
|
||||
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
|
||||
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
|
||||
|
||||
# Read the projectors from the file:
|
||||
for ik in range(n_k):
|
||||
@ -224,9 +224,9 @@ class Wien2kConverter(ConverterTools):
|
||||
|
||||
# now define the arrays for weights and hopping ...
|
||||
# w(k_index), default normalisation
|
||||
bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k)
|
||||
bz_weights = numpy.ones([n_k], float) / float(n_k)
|
||||
hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
|
||||
n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
|
||||
n_orbitals), numpy.max(n_orbitals)], complex)
|
||||
|
||||
# weights in the file
|
||||
for ik in range(n_k):
|
||||
@ -301,7 +301,7 @@ class Wien2kConverter(ConverterTools):
|
||||
|
||||
mpi.report("Reading input from %s..." % self.parproj_file)
|
||||
|
||||
dens_mat_below = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], numpy.complex_) for ish in range(self.n_shells)]
|
||||
dens_mat_below = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], complex) for ish in range(self.n_shells)]
|
||||
for isp in range(self.n_spin_blocs)]
|
||||
|
||||
R = ConverterTools.read_fortran_file(
|
||||
@ -312,10 +312,10 @@ class Wien2kConverter(ConverterTools):
|
||||
|
||||
# Initialise P, here a double list of matrices:
|
||||
proj_mat_all = numpy.zeros([self.n_k, self.n_spin_blocs, self.n_shells, max(
|
||||
n_parproj), max([sh['dim'] for sh in self.shells]), numpy.max(self.n_orbitals)], numpy.complex_)
|
||||
n_parproj), max([sh['dim'] for sh in self.shells]), numpy.max(self.n_orbitals)], complex)
|
||||
|
||||
rot_mat_all = [numpy.identity(
|
||||
self.shells[ish]['dim'], numpy.complex_) for ish in range(self.n_shells)]
|
||||
self.shells[ish]['dim'], complex) for ish in range(self.n_shells)]
|
||||
rot_mat_all_time_inv = [0 for i in range(self.n_shells)]
|
||||
|
||||
for ish in range(self.n_shells):
|
||||
@ -406,14 +406,14 @@ class Wien2kConverter(ConverterTools):
|
||||
n_k = int(next(R))
|
||||
|
||||
# read the list of n_orbitals for all k points
|
||||
n_orbitals = numpy.zeros([n_k, self.n_spin_blocs], numpy.int)
|
||||
n_orbitals = numpy.zeros([n_k, self.n_spin_blocs], int)
|
||||
for isp in range(self.n_spin_blocs):
|
||||
for ik in range(n_k):
|
||||
n_orbitals[ik, isp] = int(next(R))
|
||||
|
||||
# Initialise the projectors:
|
||||
proj_mat = numpy.zeros([n_k, self.n_spin_blocs, self.n_corr_shells, max(
|
||||
[crsh['dim'] for crsh in self.corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
|
||||
[crsh['dim'] for crsh in self.corr_shells]), numpy.max(n_orbitals)], complex)
|
||||
|
||||
# Read the projectors from the file:
|
||||
for ik in range(n_k):
|
||||
@ -432,7 +432,7 @@ class Wien2kConverter(ConverterTools):
|
||||
proj_mat[ik, isp, icrsh, i, j] += 1j * next(R)
|
||||
|
||||
hopping = numpy.zeros([n_k, self.n_spin_blocs, numpy.max(
|
||||
n_orbitals), numpy.max(n_orbitals)], numpy.complex_)
|
||||
n_orbitals), numpy.max(n_orbitals)], complex)
|
||||
|
||||
# Grab the H
|
||||
# we use now the convention of a DIAGONAL Hamiltonian!!!!
|
||||
@ -448,7 +448,7 @@ class Wien2kConverter(ConverterTools):
|
||||
|
||||
# Initialise P, here a double list of matrices:
|
||||
proj_mat_all = numpy.zeros([n_k, self.n_spin_blocs, self.n_shells, max(n_parproj), max(
|
||||
[sh['dim'] for sh in self.shells]), numpy.max(n_orbitals)], numpy.complex_)
|
||||
[sh['dim'] for sh in self.shells]), numpy.max(n_orbitals)], complex)
|
||||
|
||||
for ish in range(self.n_shells):
|
||||
for ik in range(n_k):
|
||||
@ -751,7 +751,7 @@ class Wien2kConverter(ConverterTools):
|
||||
for i_symm in range(n_symm):
|
||||
|
||||
mat.append([numpy.zeros([orbits[orb]['dim'], orbits[orb][
|
||||
'dim']], numpy.complex_) for orb in range(n_orbits)])
|
||||
'dim']], complex) for orb in range(n_orbits)])
|
||||
for orb in range(n_orbits):
|
||||
for i in range(orbits[orb]['dim']):
|
||||
for j in range(orbits[orb]['dim']):
|
||||
@ -762,7 +762,7 @@ class Wien2kConverter(ConverterTools):
|
||||
mat[i_symm][orb][i, j] += 1j * \
|
||||
next(R) # imaginary part
|
||||
|
||||
mat_tinv = [numpy.identity(orbits[orb]['dim'], numpy.complex_)
|
||||
mat_tinv = [numpy.identity(orbits[orb]['dim'], complex)
|
||||
for orb in range(n_orbits)]
|
||||
|
||||
if ((SO == 0) and (SP == 0)):
|
||||
|
||||
@ -576,7 +576,7 @@ class SumkDFT(object):
|
||||
G_latt << Omega + 1j * broadening
|
||||
|
||||
idmat = [numpy.identity(
|
||||
self.n_orbitals[ik, ntoi[sp]], numpy.complex_) for sp in spn]
|
||||
self.n_orbitals[ik, ntoi[sp]], complex) for sp in spn]
|
||||
M = copy.deepcopy(idmat)
|
||||
|
||||
for ibl in range(self.n_spin_blocks[self.SO]):
|
||||
@ -928,7 +928,7 @@ class SumkDFT(object):
|
||||
for block, inner in self.gf_struct_solver[ish].items():
|
||||
# get dm for the blocks:
|
||||
dm[block] = numpy.zeros(
|
||||
[len(inner), len(inner)], numpy.complex_)
|
||||
[len(inner), len(inner)], complex)
|
||||
for ind1 in inner:
|
||||
for ind2 in inner:
|
||||
block_sumk, ind1_sumk = self.solver_to_sumk[
|
||||
@ -1275,7 +1275,7 @@ class SumkDFT(object):
|
||||
"""
|
||||
def chi2(y):
|
||||
# reinterpret y as complex number
|
||||
y = y.view(numpy.complex_)
|
||||
y = y.view(complex)
|
||||
ret = 0.0
|
||||
for a in range(Z.shape[0]):
|
||||
for b in range(Z.shape[1]):
|
||||
@ -1292,10 +1292,10 @@ class SumkDFT(object):
|
||||
if res.fun > threshold: continue
|
||||
|
||||
# reinterpret the solution as a complex number
|
||||
y = res.x.view(numpy.complex_)
|
||||
y = res.x.view(complex)
|
||||
|
||||
# reconstruct the T matrix
|
||||
T = numpy.zeros(N.shape[:-1], dtype=numpy.complex_)
|
||||
T = numpy.zeros(N.shape[:-1], dtype=complex)
|
||||
for i in range(len(y)):
|
||||
T += N[:, :, i] * y[i]
|
||||
|
||||
@ -1465,7 +1465,7 @@ class SumkDFT(object):
|
||||
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_)
|
||||
[self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], complex)
|
||||
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
@ -1483,7 +1483,7 @@ 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 = [numpy.zeros([dims[sp], dims[sp]], complex) for sp in spn]
|
||||
|
||||
for isp, sp in enumerate(spn):
|
||||
ind = ntoi[sp]
|
||||
@ -1564,7 +1564,7 @@ class SumkDFT(object):
|
||||
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_)
|
||||
self.corr_shells[self.inequiv_to_corr[ish]]['dim'], complex)
|
||||
eff_atlevels[ish][sp] *= -self.chemical_potential
|
||||
eff_atlevels[ish][
|
||||
sp] -= self.dc_imp[self.inequiv_to_corr[ish]][sp]
|
||||
@ -1578,13 +1578,13 @@ class SumkDFT(object):
|
||||
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_)
|
||||
[dim, dim], 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 = numpy.identity(n_orb, 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]
|
||||
@ -1626,7 +1626,7 @@ 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] = numpy.zeros([dim, dim], float)
|
||||
self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)]
|
||||
|
||||
def set_dc(self, dc_imp, dc_energ):
|
||||
@ -1704,7 +1704,7 @@ 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] = numpy.identity(dim, 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
|
||||
@ -2025,14 +2025,14 @@ 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(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)]
|
||||
ik, ntoi[sp]]], complex) for ik in range(self.n_k)]
|
||||
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
@ -2204,7 +2204,7 @@ 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 = [numpy.zeros([self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], complex)
|
||||
for icrsh in range(self.n_corr_shells)]
|
||||
|
||||
for ik in range(self.n_k):
|
||||
|
||||
@ -100,16 +100,16 @@ class SumkDFTTools(SumkDFT):
|
||||
for icrsh in range(self.n_corr_shells):
|
||||
G_loc[icrsh].zero()
|
||||
|
||||
DOS = {sp: numpy.zeros([n_om], numpy.float_)
|
||||
DOS = {sp: numpy.zeros([n_om], float)
|
||||
for sp in self.spin_block_names[self.SO]}
|
||||
DOSproj = [{} for ish in range(self.n_inequiv_shells)]
|
||||
DOSproj_orb = [{} 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']]:
|
||||
dim = self.corr_shells[self.inequiv_to_corr[ish]]['dim']
|
||||
DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_)
|
||||
DOSproj[ish][sp] = numpy.zeros([n_om], float)
|
||||
DOSproj_orb[ish][sp] = numpy.zeros(
|
||||
[n_om, dim, dim], numpy.complex_)
|
||||
[n_om, dim, dim], complex)
|
||||
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
@ -240,16 +240,16 @@ class SumkDFTTools(SumkDFT):
|
||||
for block, inner in gf_struct_parproj_all[0]]
|
||||
G_loc_all = BlockGf(name_list=spn, block_list=glist_all, make_copies=False)
|
||||
|
||||
DOS = {sp: numpy.zeros([n_om], numpy.float_)
|
||||
DOS = {sp: numpy.zeros([n_om], float)
|
||||
for sp in self.spin_block_names[self.SO]}
|
||||
DOSproj = {}
|
||||
DOSproj_orb = {}
|
||||
|
||||
for sp in self.spin_block_names[self.SO]:
|
||||
dim = n_local_orbs
|
||||
DOSproj[sp] = numpy.zeros([n_om], numpy.float_)
|
||||
DOSproj[sp] = numpy.zeros([n_om], float)
|
||||
DOSproj_orb[sp] = numpy.zeros(
|
||||
[n_om, dim, dim], numpy.complex_)
|
||||
[n_om, dim, dim], complex)
|
||||
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
@ -375,16 +375,16 @@ class SumkDFTTools(SumkDFT):
|
||||
for ish in range(self.n_shells):
|
||||
G_loc[ish].zero()
|
||||
|
||||
DOS = {sp: numpy.zeros([n_om], numpy.float_)
|
||||
DOS = {sp: numpy.zeros([n_om], float)
|
||||
for sp in self.spin_block_names[self.SO]}
|
||||
DOSproj = [{} for ish in range(self.n_shells)]
|
||||
DOSproj_orb = [{} for ish in range(self.n_shells)]
|
||||
for ish in range(self.n_shells):
|
||||
for sp in self.spin_block_names[self.SO]:
|
||||
dim = self.shells[ish]['dim']
|
||||
DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_)
|
||||
DOSproj[ish][sp] = numpy.zeros([n_om], float)
|
||||
DOSproj_orb[ish][sp] = numpy.zeros(
|
||||
[n_om, dim, dim], numpy.complex_)
|
||||
[n_om, dim, dim], complex)
|
||||
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
@ -518,11 +518,11 @@ class SumkDFTTools(SumkDFT):
|
||||
om_maxplot = plot_range[1]
|
||||
|
||||
if ishell is None:
|
||||
Akw = {sp: numpy.zeros([self.n_k, n_om], numpy.float_)
|
||||
Akw = {sp: numpy.zeros([self.n_k, n_om], float)
|
||||
for sp in spn}
|
||||
else:
|
||||
Akw = {sp: numpy.zeros(
|
||||
[self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn}
|
||||
[self.shells[ishell]['dim'], self.n_k, n_om], float) for sp in spn}
|
||||
|
||||
if not ishell is None:
|
||||
gf_struct_parproj = [
|
||||
@ -649,7 +649,7 @@ class SumkDFTTools(SumkDFT):
|
||||
spn = self.spin_block_names[self.SO]
|
||||
ntoi = self.spin_names_to_ind[self.SO]
|
||||
# Density matrix in the window
|
||||
self.dens_mat_window = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], numpy.complex_)
|
||||
self.dens_mat_window = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], complex)
|
||||
for ish in range(self.n_shells)]
|
||||
for isp in range(len(spn))]
|
||||
# Set up G_loc
|
||||
@ -921,7 +921,7 @@ class SumkDFTTools(SumkDFT):
|
||||
print("Omega mesh automatically repined to: ", self.Om_mesh)
|
||||
|
||||
self.Gamma_w = {direction: numpy.zeros(
|
||||
(len(self.Om_mesh), n_om), dtype=numpy.float_) for direction in self.directions}
|
||||
(len(self.Om_mesh), n_om), dtype=float) for direction in self.directions}
|
||||
|
||||
# Sum over all k-points
|
||||
ikarray = numpy.array(list(range(self.n_k)))
|
||||
@ -929,7 +929,7 @@ class SumkDFTTools(SumkDFT):
|
||||
# Calculate G_w for ik and initialize A_kw
|
||||
G_w = self.lattice_gf(ik, mu, iw_or_w="w", beta=beta,
|
||||
broadening=broadening, mesh=mesh, with_Sigma=with_Sigma)
|
||||
A_kw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_)
|
||||
A_kw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=complex)
|
||||
for isp in range(n_inequiv_spin_blocks)]
|
||||
|
||||
for isp in range(n_inequiv_spin_blocks):
|
||||
|
||||
@ -105,7 +105,7 @@ else:
|
||||
|
||||
for conjugate in conjugate_values:
|
||||
# construct a random block-diagonal Hloc
|
||||
Hloc = np.zeros((10,10), dtype=np.complex_)
|
||||
Hloc = np.zeros((10,10), dtype=complex)
|
||||
# the Hloc of the first three 2x2 blocks is equal
|
||||
Hloc0 = get_random_hermitian(2)
|
||||
Hloc[:2,:2] = Hloc0
|
||||
|
||||
@ -20,7 +20,7 @@ def get_random_transformation(dim):
|
||||
return T
|
||||
|
||||
# construct a random block-diagonal Hloc
|
||||
Hloc = np.zeros((10,10), dtype=np.complex_)
|
||||
Hloc = np.zeros((10,10), dtype=complex)
|
||||
# the Hloc of the first three 2x2 blocks is equal
|
||||
Hloc0 = get_random_hermitian(2)
|
||||
Hloc[:2,:2] = Hloc0
|
||||
@ -88,7 +88,7 @@ Gt = BlockGf(name_block_generator = [(name,
|
||||
n_points=len(block.mesh),
|
||||
indices=block.indices)) for name, block in G], make_copies=False)
|
||||
|
||||
known_moments = np.zeros((2,10,10), dtype=np.complex)
|
||||
known_moments = np.zeros((2,10,10), dtype=complex)
|
||||
known_moments[1,:] = np.eye(10)
|
||||
tail, err = fit_tail(G['ud'], known_moments)
|
||||
Gt['ud'].set_from_fourier(G['ud'], tail)
|
||||
|
||||
@ -29,7 +29,7 @@ class TestBlockMap(mytest.MyTestCase):
|
||||
self.mock_eigvals = np.zeros((1, 11, 1))
|
||||
|
||||
nproj = 16
|
||||
self.mock_plo = np.zeros((nproj, 1, 1, 11), dtype=np.complex128)
|
||||
self.mock_plo = np.zeros((nproj, 1, 1, 11), dtype=complex)
|
||||
self.mock_proj_params = [{} for i in range(nproj)]
|
||||
ip = 0
|
||||
# Mock d-sites
|
||||
|
||||
@ -73,7 +73,7 @@ class TestProjectorGroupCompl(mytest.MyTestCase):
|
||||
bmax = self.proj_gr.ib_win[ik, isp, 1]+1
|
||||
|
||||
nb = bmax - bmin
|
||||
p_mat = np.zeros((ndim, nb), dtype=np.complex128)
|
||||
p_mat = np.zeros((ndim, nb), dtype=complex)
|
||||
#print(bmin,bmax,nb)
|
||||
# Combine all projectors of the group to one block projector
|
||||
for bl_map in block_maps:
|
||||
|
||||
Loading…
Reference in New Issue
Block a user