PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Variables
pawpyseed.analysis.prep Namespace Reference

Variables

list filenames
 
list names
 
 dpaths
 
list defects = ["vac_1_Si", "sub_1_B_on_Si", "sub_1_P_on_Si", "sub_1_Cu_on_Si", "sub_1_S_on_Si"]
 
list mathnames
 
list charges = [[-2,-1,0,1,2], [-1,0], [0,1], [-1,0,1], [-2,-1,0,1,2,3]]
 
list titles = []
 
string my_dir = '/home/kyle/Research/projects/researchpapers/pawpyseed/thesis/results/projections'
 
 f = open('bandedges2.json', 'r')
 
 bandedges = yaml.load(f)
 
 be = bandedges[dp]
 
 bc = BulkCharacter.from_yaml(fname)
 
 efermi
 
 vbm
 
 cbm
 
 name
 
 spinpol
 
 True
 
 title
 

Variable Documentation

pawpyseed.analysis.prep.bandedges = yaml.load(f)
pawpyseed.analysis.prep.bc = BulkCharacter.from_yaml(fname)
pawpyseed.analysis.prep.be = bandedges[dp]
pawpyseed.analysis.prep.cbm
list pawpyseed.analysis.prep.charges = [[-2,-1,0,1,2], [-1,0], [0,1], [-1,0,1], [-2,-1,0,1,2,3]]
list pawpyseed.analysis.prep.defects = ["vac_1_Si", "sub_1_B_on_Si", "sub_1_P_on_Si", "sub_1_Cu_on_Si", "sub_1_S_on_Si"]
pawpyseed.analysis.prep.dpaths
pawpyseed.analysis.prep.efermi
pawpyseed.analysis.prep.f = open('bandedges2.json', 'r')
list pawpyseed.analysis.prep.filenames
Initial value:
1 = ['../bcfres__%s.yaml' % s for s in ['Bcharge_-1', 'Bcharge_0', 'Pcharge_0', 'Pcharge_1',\
2  'charge_-2', 'charge_-1', 'charge_0', 'charge_1', 'charge_2']]
list pawpyseed.analysis.prep.mathnames
Initial value:
1 = ["$\\mathrm{Vac}_{\\mathrm{Si}}$", "$\\mathrm{B}_\\{mathrm{Si}}$", "$\\mathrm{P}_{\\mathrm{Si}}$",\
2 "$\\rm{Cu}_{\\rm{Si}}$", "$\\rm{S}_{\\rm{Si}}$"]
string pawpyseed.analysis.prep.my_dir = '/home/kyle/Research/projects/researchpapers/pawpyseed/thesis/results/projections'
pawpyseed.analysis.prep.name
pawpyseed.analysis.prep.names
Initial value:
1 = ['B substitutional -1', 'B substitutional 0', 'P substitutional 0',\
2  'P substitutional +1', 'vacancy -2', 'vacancy -1', 'vacancy 0',
3  'vacancy +1', 'vacancy +2']
pawpyseed.analysis.prep.spinpol
pawpyseed.analysis.prep.title
list pawpyseed.analysis.prep.titles = []
pawpyseed.analysis.prep.True
pawpyseed.analysis.prep.vbm