Commits (1)
...@@ -372,8 +372,8 @@ class OnetepParserContext(object): ...@@ -372,8 +372,8 @@ class OnetepParserContext(object):
eVtoRy = 0.073498618 eVtoRy = 0.073498618
ecut_str_name = int(round(eVtoRy*self.ecut)) ecut_str_name = int(round(eVtoRy*self.ecut))
self.basis_set_kind = 'psinc_functions' self.basis_set_kind = 'psinc functions'
self.basis_set_name = 'psinc_functions' self.basis_set_name = 'psinc functions'
backend.addValue('basis_set_planewave_cutoff', self.ecut) backend.addValue('basis_set_planewave_cutoff', self.ecut)
backend.addValue('basis_set_cell_dependent_kind', self.basis_set_kind) backend.addValue('basis_set_cell_dependent_kind', self.basis_set_kind)
backend.addValue('basis_set_cell_dependent_name', self.basis_set_name) backend.addValue('basis_set_cell_dependent_name', self.basis_set_name)
...@@ -1210,7 +1210,7 @@ class OnetepParserContext(object): ...@@ -1210,7 +1210,7 @@ class OnetepParserContext(object):
if self.ts_total_energy is None: if self.ts_total_energy is None:
backend.addValue('program_basis_set_type', self.basis_set_kind) backend.addValue('program_basis_set_type', self.basis_set_kind)
else: else:
basis_set_kind_ts = 'psinc_functions' basis_set_kind_ts = 'psinc functions'
backend.addValue('program_basis_set_type', basis_set_kind_ts) backend.addValue('program_basis_set_type', basis_set_kind_ts)
# MDSuperContext = OnetepMDParser.OnetepMDParserContext(False) # MDSuperContext = OnetepMDParser.OnetepMDParserContext(False)
# MDParser = AncillaryParser( # MDParser = AncillaryParser(
......