diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py index 0f9e3fcd86efcfc05f279408cb8c493682a83915..55a6dc7d6fdd9cc74da7d99c4c9fc983c530a55f 100644 --- a/parser/parser-exciting/parser_exciting.py +++ b/parser/parser-exciting/parser_exciting.py @@ -132,11 +132,14 @@ class ExcitingParserContext(object): st = s.split() if len(st) == 3: if len(s) >= 40: +# print("all_vectors=",all_vectors) all_vectors.append([]) +# print("all_vectors_dopo=",all_vectors) i = 0 while i < 3: all_vectors[-1].append(float(st[i])) i += 1 +# print("all_vectors_fine=",all_vectors) elif st[0] == "Fermi": fermi = fromH(float(st[2])) else: @@ -145,26 +148,45 @@ class ExcitingParserContext(object): grid.append(int(st[j])) j += 1 elif len(st) == 2: +# print("len(st)=",len(st)) +# print("st=",st) # values[0].append(int(st[1])) values.append([]) - elif len(s) >= 13 and len(st) == 1: + elif len(s) >= 12 and len(st) == 1: try: float(st[0]) except ValueError: continue else: values[-1].append(float(st[0])) +# print("aaaaa=",values) elif len(s) < 5 and len(st) == 1: - number_of_bands = st[0] + number_of_bands = st[0] +# print("rigriglia=", grid) mesh_size = grid[0]*grid[1]*grid[2] - origin.append(all_vectors[0]) - vectors.append(all_vectors[1:]) - backend.addArrayValues("x_exciting_number_of_bands_fermi_surface", np.asarray(number_of_bands)) - backend.addArrayValues("x_exciting_number_of_mesh_points_fermi_surface", np.asarray(mesh_size)) - backend.addArrayValues("x_exciting_fermi_energy_fermi_surface", np.asarray(fermi)) +# print("mesh_size=",mesh_size) + origin = all_vectors[0] + vectors = all_vectors[1:] +# origin.append(all_vectors[0]) +# vectors.append(all_vectors[1:]) +# backend.addArrayValues("x_exciting_number_of_bands_fermi_surface", np.asarray(number_of_bands)) + backend.addValue("x_exciting_number_of_bands_fermi_surface", int(number_of_bands)) +# print("ebbene=",number_of_bands) +# print("ebbene2=",int(number_of_bands)) +# backend.addArrayValues("x_exciting_number_of_mesh_points_fermi_surface", np.asarray(mesh_size)) + backend.addValue("x_exciting_number_of_mesh_points_fermi_surface", int(mesh_size)) +# print("meshe=", mesh_size) +# backend.addArrayValues("x_exciting_fermi_energy_fermi_surface", np.asarray(fermi)) + backend.addValue("x_exciting_fermi_energy_fermi_surface", float(fermi)) backend.addArrayValues("x_exciting_grid_fermi_surface", np.asarray(grid)) +# print("griglia=", grid) +# backend.addArrayValues("x_exciting_origin_fermi_surface", origin) backend.addArrayValues("x_exciting_origin_fermi_surface", np.asarray(origin)) +# print("origine=", origin) backend.addArrayValues("x_exciting_vectors_fermi_surface", np.asarray(vectors)) +# backend.addArrayValues("x_exciting_vectors_fermi_surface", vectors) +# print("vettori=", vectors) backend.addArrayValues("x_exciting_values_fermi_surface", np.asarray(values)) +# print("valori=", values) backend.closeSection("x_exciting_section_fermi_surface",fermiGIndex) #######################TOTAL FORCES####################