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Clean-up: float comparison tolerances and few minor things

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mmerkel 2020-08-12 16:51:35 +02:00 committed by Alexander Hampel
parent 9878d38a53
commit aacb8847ac
1 changed files with 21 additions and 22 deletions
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43
python/triqs_dft_tools/converters/wannier90.py
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@ -44,13 +44,13 @@
###
from types import *
import numpy
import math
from h5 import *
from .converter_tools import *
from itertools import product
import os.path
import pytriqs.utility.mpi as mpi
class Wannier90Converter(ConverterTools):
@ -293,7 +293,7 @@ class Wannier90Converter(ConverterTools):
ham_corr0 = hamr[ir][0:dim_corr_shells, 0:dim_corr_shells]
# checks if ham0 is Hermitian
if not numpy.allclose(ham_corr0.transpose().conjugate(), ham_corr0, atol=self._w90zero, rtol=1.e-9):
if not numpy.allclose(ham_corr0.transpose().conjugate(), ham_corr0, atol=self._w90zero, rtol=0):
raise ValueError("H(R=0) matrix is not Hermitian!")
# find rot_mat symmetries by diagonalising the on-site Hamiltonian
@ -309,7 +309,7 @@ class Wannier90Converter(ConverterTools):
mpi.report(
"Rotations cannot be used for spin component n. %d" % isp)
for icrsh in range(n_corr_shells):
if not numpy.allclose(rot_mat_[icrsh], rot_mat[icrsh], atol=self._w90zero, rtol=1.e-15):
if not numpy.allclose(rot_mat_[icrsh], rot_mat[icrsh], atol=self._w90zero, rtol=0):
mpi.report(
"Rotations for spin component n. %d do not match!" % isp)
# end loop on isp
@ -476,7 +476,7 @@ class Wannier90Converter(ConverterTools):
Returns
-------
istatus : integer
succeeded : integer
if 0, something failed in the construction of the matrices
rot_mat : list of numpy.array
rotation matrix for each of the shell
@ -486,38 +486,37 @@ class Wannier90Converter(ConverterTools):
# initialize the rotation matrices to identities
rot_mat = [numpy.identity(sh_lst[ish]['dim'], dtype=complex)
for ish in range(n_sh)]
istatus = 0
succeeded = True
hs = ham0.shape
if hs[0] != hs[1] or hs[0] != sum([sh['dim'] for sh in sh_lst]):
mpi.report(
"find_rot_mat: wrong block structure of input Hamiltonian!")
istatus = 0
# this error will lead into troubles later... early return
return istatus, rot_mat
succeeded = False
return succeeded, rot_mat
# TODO: better handling of degenerate eigenvalue case
eigval_lst = []
eigvec_lst = []
eigval_lst = [None] * n_sh
eigvec_lst = [None] * n_sh
ham0_lst = [None] * n_sh
iwf = 0
# loop over shells
for ish in range(n_sh):
# nw = number of orbitals in this shell
nw = sh_lst[ish]["dim"]
# diagonalize the sub-block of H(0) corresponding to this shell
eigval, eigvec = numpy.linalg.eigh(
ham0[iwf:iwf + nw, iwf:iwf + nw])
# find the indices sorting the eigenvalues in ascending order
eigsrt = eigval[0:nw].argsort()
# order eigenvalues and eigenvectors and save in a list
eigval_lst.append(eigval[eigsrt])
eigvec_lst.append(eigvec[eigsrt])
# save the sub-block of H(0) corresponding to this shell
ham0_lst[ish] = ham0[iwf:iwf+nw, iwf:iwf+nw]
# diagonalize the sub-block for this shell
eigval, eigvec = numpy.linalg.eigh(ham0_lst[ish])
eigval_lst[ish] = eigval
eigvec_lst[ish] = eigvec
iwf += nw
# TODO: better handling of degenerate eigenvalue case
if sh_map[ish] != ish: # issue warning only when there are equivalent shells
for i in range(nw):
for j in range(i + 1, nw):
if (abs(eigval[j] - eigval[i]) < self._w90zero):
if abs(eigval[j] - eigval[i]) < self._w90zero:
mpi.report("WARNING: degenerate eigenvalue of H(0) detected for shell %d: " % (ish) +
"global-to-local transformation might not work!")
@ -531,19 +530,19 @@ class Wannier90Converter(ConverterTools):
mpi.report(
"Global-to-local rotation matrices cannot be constructed!")
istatus = 1
# check that eigenvalues are the same (within accuracy) for
# equivalent shells
if not numpy.allclose(eigval_lst[ish], eigval_lst[sh_map[ish]], atol=self._w90zero, rtol=1.e-15):
if not numpy.allclose(eigval_lst[ish], eigval_lst[sh_map[ish]],
atol=self._w90zero, rtol=0):
mpi.report(
"ERROR: eigenvalue mismatch between equivalent shells! %d" % ish)
eigval_diff = eigval_lst[ish] - eigval_lst[sh_map[ish]]
mpi.report("Eigenvalue difference: " + format(eigval_diff))
istatus = 0
succeeded = False
# TODO: add additional consistency check on rot_mat matrices?
return istatus, rot_mat
return succeeded, rot_mat
def kmesh_build(self, msize=None, mmode=0):
"""