Commit a6d3a721 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added refs from single config calc to system and method

parent 2fc48b51
...@@ -13,6 +13,14 @@ class ExcitingParserContext(object): ...@@ -13,6 +13,14 @@ class ExcitingParserContext(object):
self.parser=parser self.parser=parser
self.atom_pos = [] self.atom_pos = []
self.atom_labels = [] self.atom_labels = []
self.secMethodIndex = None #LOLLO
self.secSystemIndex = None #LOLLO
def onOpen_section_system(self, backend, gIndex, section):
self.secSystemIndex = gIndex
def onOpen_section_method(self, backend, gIndex, section):
self.secMethodIndex = gIndex
def onClose_x_exciting_section_lattice_vectors(self, backend, gIndex, section): def onClose_x_exciting_section_lattice_vectors(self, backend, gIndex, section):
latticeX = section["x_exciting_geometry_lattice_vector_x"] latticeX = section["x_exciting_geometry_lattice_vector_x"]
...@@ -53,6 +61,8 @@ class ExcitingParserContext(object): ...@@ -53,6 +61,8 @@ class ExcitingParserContext(object):
backend.closeSection("section_XC_functionals", gi) backend.closeSection("section_XC_functionals", gi)
def onClose_section_single_configuration_calculation(self, backend, gIndex, section): def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
backend.addValue('single_configuration_to_calculation_method_ref', self.secMethodIndex)
backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
dirPath = os.path.dirname(self.parser.fIn.name) dirPath = os.path.dirname(self.parser.fIn.name)
dosFile = os.path.join(dirPath, "dos.xml") dosFile = os.path.join(dirPath, "dos.xml")
bandFile = os.path.join(dirPath, "bandstructure.xml") bandFile = os.path.join(dirPath, "bandstructure.xml")
...@@ -151,7 +161,8 @@ class ExcitingParserContext(object): ...@@ -151,7 +161,8 @@ class ExcitingParserContext(object):
backend.addArrayValues("x_exciting_values_fermi_surface", np.asarray(values)) backend.addArrayValues("x_exciting_values_fermi_surface", np.asarray(values))
# print("valori=", values) # print("valori=", values)
backend.closeSection("x_exciting_section_fermi_surface",fermiGIndex) backend.closeSection("x_exciting_section_fermi_surface",fermiGIndex)
backend.addValue('single_configuration_to_calculation_method_ref', self.secMethodIndex)
backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
#######################TOTAL FORCES#################### #######################TOTAL FORCES####################
##### f_st = [] ##### f_st = []
......
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