Commit 266b1704 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

remove PAW meta-info stuff for now

parent 84ca45f4
......@@ -76,10 +76,10 @@ def parse(filename):
c(r.CartesianForces, 'bohr/hartree'))
p.addArrayValues('x_gpaw_magnetic_moments', r.MagneticMoments)
p.addRealValue('x_gpaw_spin_Sz', r.MagneticMoments.sum() / 2.0)
p.addArrayValues('x_gpaw_atomic_density_matrices',
r.AtomicDensityMatrices)
p.addArrayValues('x_gpaw_projections_real', r.Projections.real)
p.addArrayValues('x_gpaw_projections_imag', r.Projections.imag)
#p.addArrayValues('x_gpaw_atomic_density_matrices',
# r.AtomicDensityMatrices)
#p.addArrayValues('x_gpaw_projections_real', r.Projections.real)
#p.addArrayValues('x_gpaw_projections_imag', r.Projections.imag)
with o(p, 'section_method'):
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('electronic_structure_method', 'DFT')
......
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