Commit cdcebfd1 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

added flags to specify that band structure and dos are vibrational

parent bb0a0839
Pipeline #8956 passed with stage
in 5 minutes and 16 seconds
......@@ -49,7 +49,6 @@ def parse(name):
Parse.addValue("x_phonopy_original_system_ref", Basesystem)
Parse.closeSection("section_system", Supercellsystem)
method = Parse.openSection("section_method")
Parse.addValue("calculation_method_kind", "phononic")
Parse.addValue("x_phonopy_symprec", sym)
Parse.addValue("x_phonopy_displacement", displacement)
Parse.closeSection("section_method", method)
......
......@@ -313,6 +313,7 @@ class Get_Properties():
#### emitting frequencies
skBand = Emit.openSection("section_k_band")
Emit.addValue("band_structure_kind", "vibrational")
for i in range(len(freqs)):
freq = np.expand_dims(freqs[i], axis = 0)
skBands = Emit.openSection("section_k_band_segment")
......@@ -345,6 +346,7 @@ class Get_Properties():
#### emitting density of states
sDos = Emit.openSection("section_dos")
Emit.addValue("dos_kind", "vibrational")
Emit.addArrayValues("dos_values", dos)
Emit.addArrayValues("dos_energies", f)
Emit.closeSection("section_dos", sDos)
......
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