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Fix reciprocal basis (transposition) in argproc.py 

Former-commit-id: 67df0d195ad0b70b508d1019a7d64c2f37689aeb
This commit is contained in:
Marek Nečada 2020-04-28 12:58:06 +03:00
parent 80efed00fd
commit 1221012c7b
1 changed files with 2 additions and 2 deletions
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4
qpms/argproc.py
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@ -403,7 +403,7 @@ class ArgParser:
from .qpms_c import lll_reduce
self.direct_basis = lll_reduce(self.args.basis_vectors, delta=1.)
import numpy as np
self.reciprocal_basis1 = np.linalg.inv(self.direct_basis)
self.reciprocal_basis1 = np.linalg.inv(self.direct_basis.T)
self.reciprocal_basis2pi = 2 * np.pi * self.reciprocal_basis1
def _eval_rectlattice2d(self): # feature: rectlattice2d
@ -419,7 +419,7 @@ class ArgParser:
import numpy as np
a.basis_vectors = [(a.period[0], 0.), (0., a.period[1])]
self.direct_basis = np.array(a.basis_vectors)
self.reciprocal_basis1 = np.linalg.inv(self.direct_basis)
self.reciprocal_basis1 = np.linalg.inv(self.direct_basis.T)
self.reciprocal_basis2pi = 2 * np.pi * self.reciprocal_basis1
def _process_planewave_angles(self): #feature: planewave