Commit 4f6adfba authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

fixed few bugs

parent 164835e9
This diff is collapsed.
......@@ -20,6 +20,15 @@ class ExcitingParserContext(object):
[latticeX[2],latticeY[2],latticeZ[2]]]
backend.addValue("simulation_cell", cell)
def onClose_x_exciting_section_reciprocal_lattice_vectors(self, backend, gIndex, section):
recLatticeX = section["x_exciting_geometry_reciprocal_lattice_vector_x"]
recLatticeY = section["x_exciting_geometry_reciprocal_lattice_vector_y"]
recLatticeZ = section["x_exciting_geometry_reciprocal_lattice_vector_z"]
recCell = [[recLatticeX[0],recLatticeY[0],recLatticeZ[0]],
[recLatticeX[1],recLatticeY[1],recLatticeZ[1]],
[recLatticeX[2],recLatticeY[2],recLatticeZ[2]]]
backend.addValue("simulation_reciprocal_cell", recCell)
def onClose_x_exciting_section_xc(self, backend, gIndex, section):
xcNr = section["x_exciting_xc_functional"][0]
xc_internal_map = {
......@@ -87,7 +96,7 @@ mainFileDescription = \
SM(r"\s*# of radial points in muffin-tin\s*:\s*(?P<x_exciting_muffin_tin_points>[-0-9.]+)"),
SM(startReStr = r"\s*atomic positions\s*\(lattice\)\s*:\s*",
subMatchers = [
SM(r"\s*[0-9]\s*:\s*(?P<x_exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True)
SM(r"\s*(?P<x_exciting_geometry_atom_number>[+0-9]+)\s*:\s*(?P<x_exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True)
])
]),
SM(r"\s*k-point grid\s*:\s*(?P<x_exciting_number_kpoint_x>[-0-9.]+)\s+(?P<x_exciting_number_kpoint_y>[-0-9.]+)\s+(?P<x_exciting_number_kpoint_z>[-0-9.]+)"),
......@@ -198,7 +207,11 @@ cachingLevelForMetaName = {
"x_exciting_geometry_lattice_vector_x":CachingLevel.Cache,
"x_exciting_geometry_lattice_vector_y":CachingLevel.Cache,
"x_exciting_geometry_lattice_vector_z":CachingLevel.Cache,
"x_exciting_section_lattice_vectors": CachingLevel.Ignore
"x_exciting_section_lattice_vectors": CachingLevel.Ignore,
"x_exciting_geometry_reciprocal_lattice_vector_x":CachingLevel.Cache,
"x_exciting_geometry_reciprocal_lattice_vector_y":CachingLevel.Cache,
"x_exciting_geometry_reciprocal_lattice_vector_z":CachingLevel.Cache,
"x_exciting_section_reciprocal_lattice_vectors": CachingLevel.Ignore
}
if __name__ == "__main__":
......
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