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https://github.com/triqs/dft_tools
synced 2024-09-02 01:03:42 +02:00
Added some debug output to plotools.py
Added output of density and overlap matrices to plotools.py. If one defines a very large window (spanning all bands) one can compare this output with the one produced by 'debug_density_matrix()' in class ElectronicStructure. For a small window, the overlap gives an idea of symmetry-related degeneracies and of how strong the states are going to be renormalized by the orthogonalization routine.
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@ -2,6 +2,8 @@
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import itertools as it
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import itertools as it
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import numpy as np
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import numpy as np
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np.set_printoptions(suppress=True)
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# 'simplejson' is supposed to be faster than 'json' in stdlib.
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# 'simplejson' is supposed to be faster than 'json' in stdlib.
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try:
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try:
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import simplejson as json
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import simplejson as json
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@ -141,6 +143,8 @@ def select_bands(eigvals, emin, emax):
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ib += 1
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ib += 1
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ib2 = ib - 1
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ib2 = ib - 1
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assert ib1 <= ib2, "No bands inside the window for ik = %s"%(ik)
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ib_win[ik, isp, 0] = ib1
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ib_win[ik, isp, 0] = ib1
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ib_win[ik, isp, 1] = ib2
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ib_win[ik, isp, 1] = ib2
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@ -379,6 +383,7 @@ class ProjectorShell:
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assert spin_diag, "spin_diag = False is not implemented"
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assert spin_diag, "spin_diag = False is not implemented"
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occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
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occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
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overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
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kweights = el_struct.kmesh['kweights']
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kweights = el_struct.kmesh['kweights']
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occnums = el_struct.ferw
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occnums = el_struct.ferw
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@ -390,11 +395,13 @@ class ProjectorShell:
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proj_k = self.proj_win[isp, io, ik, ...]
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proj_k = self.proj_win[isp, io, ik, ...]
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occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
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occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
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proj_k.conj().T).real * weight
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proj_k.conj().T).real * weight
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overlaps[isp, io, :, :] += np.dot(proj_k,
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proj_k.conj().T).real * weight
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# if not symops is None:
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# if not symops is None:
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# occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map)
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# occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map)
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return occ_mats
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return occ_mats, overlaps
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@ -430,6 +437,12 @@ def generate_plo(conf_pars, el_struct):
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pgroups = []
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pgroups = []
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for gr_par in conf_pars.groups:
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for gr_par in conf_pars.groups:
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pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
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pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
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print "Density matrix:"
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dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct)
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print dm
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print
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print "Overlap:"
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print ov
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# pgroup.orthogonalize()
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# pgroup.orthogonalize()
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pgroups.append(pgroup)
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pgroups.append(pgroup)
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