diff --git a/qpms/argproc.py b/qpms/argproc.py index cc48d78..bfd1fbf 100644 --- a/qpms/argproc.py +++ b/qpms/argproc.py @@ -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