Commit 29a455c4 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

added smearing info

parent 14130230
...@@ -73,6 +73,10 @@ def parse(filename): ...@@ -73,6 +73,10 @@ def parse(filename):
c(r.CartesianForces, 'bohr/hartree')) c(r.CartesianForces, 'bohr/hartree'))
with o(p, 'section_method'): with o(p, 'section_method'):
p.addValue('XC_functional', r.XCFunctional) p.addValue('XC_functional', r.XCFunctional)
if 'FermiWidth' in r:
p.addValue('smearing_kind', 'fermi')
p.addRealVaule('smearing_width',
cu(r.FermiWidth, 'hartree'))
with o(p, 'section_eigenvalues_group'): with o(p, 'section_eigenvalues_group'):
for eps_kn, occ_kn in zip(r.Eigenvalues, r.OccupationNumbers): for eps_kn, occ_kn in zip(r.Eigenvalues, r.OccupationNumbers):
with o(p, 'section_eigenvalues'): with o(p, 'section_eigenvalues'):
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment