From b5e024fe6a43992c09be5b1bede18c6016b36228 Mon Sep 17 00:00:00 2001
From: Sebastian Alarcon Villaseca <villaseca@fhi-berlin.mpg.de>
Date: Thu, 15 Sep 2016 16:57:19 +0200
Subject: [PATCH] meta data added
---
parser/parser-orca/orca_parser.py | 46 +++++++++++++++++++++++++++++++
1 file changed, 46 insertions(+)
diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py
index 9617190..a607918 100644
--- a/parser/parser-orca/orca_parser.py
+++ b/parser/parser-orca/orca_parser.py
@@ -37,6 +37,52 @@ class OrcaContext(object):
# allows to reset values if the same superContext is used to parse different files
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"]
+ pos = np.zeros((len(x),3), dtype=float)
+ pos[:,0] = x
+ pos[:,1] = y
+ pos[:,2] = z
+ backend.addArrayValue("atom_positions", pos)
+ backend.addValue("atom_labels", value["x_orca_atom_labels"])
+
+ def onClose_x_orca_XC_functional(self, backend, gIndex, value):
+ x = value["orca_x_dft_method"]
+ backend.addValue("XC_functional_name", x)
+
+ def onClose_x_total_energy(self, backend, gIndex, value):
+ x = value["orca_x_total_energy"]
+ backend.addValue("energy_total", x)
+
+ def onClose_x_orca_orbital_energies(self, backend, gIndex, value):
+ x = value["orca_x_orbital_nb"]
+ y = value["orca_x_orbital_occupation_nb"]
+ z = value["orca_x_orbital_energy"]
+ orbitals = np.zeros((len(x),3), dtype=float)
+ orbitals[:,0] = x
+ orbitals[:,1] = y
+ orbitals[:,2] = z
+ backend.addArrayValue("eigenvalues_occupation", orbitals)
+
+ def onClose_x_orca_basis_set_info(self, backend, gIndex, value):
+ x = value["x_orca_atom_labels"]
+ y = value["x_orca_basis_set"]
+ z = value["x_orca_basis_set_contracted"]
+ basisSet = np.zeros((len(x),3), dtype=float)
+ basisSet[:,0] = x
+ basisSet[:,1] = y
+ basisSet[:,2] = z
+ backend.addArrayValue("program_basis_set_type", 'Gaussian' + basisSet)
+
+
+ def onClose_program_name(self, backend, gIndex, value):
+ x = 'ORCA'
+ y = value["program_version"]
+ z = value["orca_program_compilation_date"]
+ backend.addValue("program_name", x + y + z)
+
##########################################################
############ [2] MAIN PARSER STARTS HERE ############
##########################################################
--
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