Commit 6566b4d2 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Add XC_functional_name to the parser

parent 7fda44f1
......@@ -39,9 +39,9 @@ class OrcaContext(object):
self.initialize_values()
def onClose_x_orca_atom_positions(self, backend, gIndex, value):
x = value["x_orca_atom_positions_x"]
y = value["x_orca_atom_positions_y"]
z = value["x_orca_atom_positions_z"]
x = value["x_orca_atom_positions_x__angstrom"]
y = value["x_orca_atom_positions_y__angstrom"]
z = value["x_orca_atom_positions_z__angstrom"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
......@@ -50,9 +50,9 @@ class OrcaContext(object):
backend.addValue("atom_labels", value["x_orca_atom_labels"])
def onClose_x_orca_final_geometry(self, backend, gIndex, value):
x = value["x_orca_atom_positions_x_geo_opt"]
y = value["x_orca_atom_positions_y_geo_opt"]
z = value["x_orca_atom_positions_z_geo_opt"]
x = value["x_orca_atom_positions_x_geo_opt__angstrom"]
y = value["x_orca_atom_positions_y_geo_opt__angstrom"]
z = value["x_orca_atom_positions_z_geo_opt__angstrom"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
......@@ -142,7 +142,7 @@ def buildSinglePointSubMatchers():
startReStr = r"CARTESIAN COORDINATES \(ANGSTROEM\)\s*",
sections = ["section_system", "x_orca_atom_positions"],
subMatchers = [
SM(r"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z>[-+0-9.]+)", repeats = True)
SM(r"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z__angstrom>[-+0-9.]+)", repeats = True)
]
),
# Get basis set information:
......@@ -206,7 +206,7 @@ def buildSinglePointSubMatchers():
# A - For HF methods:
SM(r"\s+Ab initio Hamiltonian\s+Method\s+\.\.\.\s+(?P<x_orca_hf_method>[-+0-9a-zA-Z()]+)"),
# B - For DFT methods:
SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<x_orca_dft_method>[a-zA-Z()]+)"),
SM(r"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<XC_functional_name>[a-zA-Z()]+)"),
SM(r"\s+Exchange Functional\s+Exchange\s+\.\.\.\s+(?P<x_orca_exchange_functional>[a-zA-Z0-9]+)"),
SM(r"\s+X-Alpha parameter\s+XAlpha\s+\.\.\.\s+(?P<x_orca_xalpha_param>[-+0-9.eEdD]+)"),
SM(r"\s+Becke's b parameter\s+XBeta\s+\.\.\.\s+(?P<x_orca_beckes_beta_param>[-+0-9.eEdD]+)"),
......@@ -381,7 +381,7 @@ def buildGeoOptMatcher():
startReStr = r"\s*\*\*\*\s*THE OPTIMIZATION HAS CONVERGED\s*\*\*\*\s*",
sections = ["x_orca_final_geometry"],
subMatchers = [
SM(r"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)", repeats = True)
SM(r"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y_geo_opt__angstrom>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt__angstrom>[-+0-9.]+)", repeats = True)
]
),
# *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
......
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