Commit d8fa247b authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Add more metadata for X, C, XC energies and final geometry optimization

parent 32b8280e
......@@ -48,6 +48,17 @@ class OrcaContext(object):
backend.addArrayValue("atom_positions", pos)
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"]
pos = np.zeros((len(x),3), dtype=float)
pos[:,0] = x
pos[:,1] = y
pos[:,2] = z
backend.addArrayValue("geometry_optimization_converged", pos)
backend.addValue("atom_labels", value["x_orca_atom_labels_geo_opt"])
def onClose_x_orca_XC_functional(self, backend, gIndex, value):
x = value["orca_x_dft_method"]
backend.addValue("XC_functional_name", x)
......@@ -56,6 +67,18 @@ class OrcaContext(object):
x = value["orca_x_total_energy"]
backend.addValue("energy_total", x)
def onClose_x_exchange_energy(self, backend, gIndex, value):
x = value["orca_x_exchange_energy"]
backend.addValue("energy_X", x)
def onClose_x_correlation_energy(self, backend, gIndex, value):
x = value["orca_x_correlation_energy"]
backend.addValue("energy_C", x)
def onClose_x_xc_energy(self, backend, gIndex, value):
x = value["orca_x_exchange_correlation_energy"]
backend.addValue("energy_XC", x)
def onClose_x_orca_orbital_energies(self, backend, gIndex, value):
x = value["orca_x_orbital_nb"]
y = value["orca_x_orbital_occupation_nb"]
......@@ -348,8 +371,8 @@ def buildSinglePointMatcher():
SM("Energy Change\s*(?P<x_orca_energy_change_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_energy_change_tol_value__hartree>[-+0-9.eEdD]+) Eh"),
SM("Max\. Gradient\s*(?P<x_orca_max_gradient_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_max_gradient_tol_value__hartree_bohr_1>[-+0-9.eEdD]+) Eh/bohr"),
SM("RMS Gradient\s*(?P<x_orca_rms_gradient_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_rms_gradient_tol_value__hartree_bohr_1>[-+0-9.eEdD]+) Eh/bohr"),
SM("Max\. Displacement\s*(?P<x_orca_max_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_max_displacement_tol__bohr>[-+0-9.eEdD]+) bohr"),
SM("RMS Displacement\s*(?P<x_orca_rms_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_rms_displacement_tol__bohr>[-+0-9.eEdD]+) bohr"),
SM("Max\. Displacement\s*(?P<x_orca_max_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_max_displacement_tol_value__bohr>[-+0-9.eEdD]+) bohr"),
SM("RMS Displacement\s*(?P<x_orca_rms_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_rms_displacement_tol_value__bohr>[-+0-9.eEdD]+) bohr"),
# Final geometry:
# CARTESIAN COORDINATES (ANGSTROEM)
SM(name = 'final geometry',
......
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