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https://github.com/triqs/dft_tools
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The new projector input requires a different approach of selecting the projectors for each shell. Specifically, for each site/orbital index defined for a given shell one has to look for the corresponding input projector (from PROJCAR). Also, small fixes were required to make 'ferw' array index order consistent with what is expected in ProjectorShell. This order might eventually be modified.
78 lines
3.0 KiB
Python
78 lines
3.0 KiB
Python
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import numpy as np
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class ElectronicStructure:
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"""
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Class containing electronic structure data.
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**Parameters:**
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- *natom* (int) : total number of atoms
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- *nktot* (int) : total number of `k`-points
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- *nband* (int) : total number of bands
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- *nspin* (int) : spin-polarization
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- *nc_flag* (True/False) : non-collinearity flag
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- *efermi* (float) : Fermi level read from DOSCAR
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- *proj_raw* (array[complex]) : raw projectors from PLOCAR
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- *eigvals* (array[float]) : KS eigenvalues
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- *ferw* (array[float]) : Fermi weights from VASP
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- *kmesh* (dict) : parameters of the `k`-mesh
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- *structure* (dict) : parameters of the crystal structure
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- *symmetry* (dict) : paramters of symmetry
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When the object is created a simple consistency check
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of the data coming from different VASP files is performed.
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"""
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def __init__(self, vasp_data):
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self.natom = vasp_data.poscar.nq
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self.type_of_ion = vasp_data.poscar.type_of_ion
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self.nktot = vasp_data.kpoints.nktot
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self.kmesh = {'nktot': self.nktot}
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self.kmesh['kpoints'] = vasp_data.kpoints.kpts
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self.kmesh['kweights'] = vasp_data.eigenval.kwghts
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try:
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self.kmesh['ntet'] = vasp_data.kpoints.ntet
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self.kmesh['itet'] = vasp_data.kpoints.itet
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self.kmesh['volt'] = vasp_data.kpoints.volt
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except AttributeError:
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pass
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# Note that one should not subtract this Fermi level from eigenvalues
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# here because the true Fermi level might be provided by conf-file
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# (for instance, for spaghetti calculations)
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self.efermi = vasp_data.doscar.efermi
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# Note that the number of spin-components of projectors might be different from those
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# of bands in case of non-collinear calculations
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self.nspin = vasp_data.eigenval.ispin
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self.nc_flag = vasp_data.doscar.ncdij == 4
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self.nband = vasp_data.eigenval.nband
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self.eigvals = vasp_data.eigenval.eigs
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# For later use it is more convenient to use a different order of indices
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# [see ProjectorGroup.orthogonalization()]
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self.proj_raw = vasp_data.plocar.plo
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self.proj_params = vasp_data.plocar.proj_params
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self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
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# Not needed any more since PROJCAR contains projectors only for a subset of sites
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# Check that the number of atoms is the same in PLOCAR and POSCAR
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# natom_plo = vasp_data.plocar.params['nion']
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# assert natom_plo == self.natom, "PLOCAR is inconsistent with POSCAR (number of atoms)"
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# Check that the number of k-points is the same in all files
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_, ns_plo, nk_plo, nb_plo = vasp_data.plocar.plo.shape
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assert nk_plo == self.nktot, "PLOCAR is inconsistent with IBZKPT (number of k-points)"
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nk_eig = vasp_data.eigenval.nktot
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assert nk_eig == self.nktot, "PLOCAR is inconsistent with EIGENVAL (number of k-points)"
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# Check that the number of band is the same in PROJCAR and EIGENVAL
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assert nb_plo == self.nband, "PLOCAR is inconsistent with EIGENVAL (number of bands)"
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