From b62f6e17ddc24f477fa37a61d59f6f84a841da13 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 23 Nov 2017 14:25:51 +0100 Subject: [PATCH] Small changes --- .../ContributionsOfAtomsToModes.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/ContributionsOfAtomsToModes/ContributionsOfAtomsToModes.py b/ContributionsOfAtomsToModes/ContributionsOfAtomsToModes.py index 0c73663..f361894 100644 --- a/ContributionsOfAtomsToModes/ContributionsOfAtomsToModes.py +++ b/ContributionsOfAtomsToModes/ContributionsOfAtomsToModes.py @@ -25,7 +25,7 @@ def __init__(self,PoscarName='POSCAR',ForceConstants=False,ForceFileName='FORCE_ ForceConstants (boolean): If True, ForceConstants are read in. If False, forces are read in. ForceFileName (str): name of the file including force constants or forces supercell (list of lists): reads in supercell - nac (boolean): If true, NAC is applied. + nac (boolean): If true, NAC is applied. (please be careful if you give a primitive cell. NAC should then be calculated for primitive cell) symprec (float): contains symprec tag as used in Phonopy masses (list): Masses in this list are used instead of the ones prepared in Phonopy. Useful for isotopes. primitive (list of lists): contains rotational matrix to arrive at primitive cell @@ -77,8 +77,10 @@ def __init__(self,PoscarName='POSCAR',ForceConstants=False,ForceFileName='FORCE_ self.__set_IRLabels(phonon=self.__phonon,degeneracy_tolerance=degeneracy_tolerance,factor=factor,q=q) - - + + def show_primitivecell(self): + print(self.__phonon.get_primitive()) + def __set_ForcesSets(self,filename,phonon): """ sets forces