class BandStructure:
"""
Want to be able to initialise with
"""
def __init__(self, labels, coords, steps=100):
"""
:param labels: List of lists or tuples
:param coords:
:param steps:
"""
self.labels = labels
self.coords = coords
self.steps = steps
return
def check_labels(self):
return
def check_labels_and_coords(self):
def band_structure_to_tree(self):
"""
Convert BandStructure object into tree that can be parsed into Exciting input XML
:return:
"""
calculator = Exciting(
dir='excitingtestfiles',
speciespath=os.environ['EXCITINGROOT']+'/species',
paramdict={'title':{'text()':'N3O'},
'groundstate':{'ngridk':'1 2 3','tforce':'true'},
'relax':{},
'properties':{'dos':{},
'bandstructure':
{'plot1d':{'path':{'steps':'100',
'point':
[{'coord':'0.75000 0.50000 0.25000', 'label':'W'},
{'coord':'0.50000 0.50000 0.50000', 'label':'L'},
{'coord':'0.00000 0.00000 0.00000', 'label':'G'},
{'coord':'0.50000 0.50000 0.00000', 'label':'X'},
{'coord':'0.75000 0.50000 0.25000', 'label':'W'},
{'coord':'0.75000 0.37500 0.37500', 'label':'K'}]
}}}}})
calculator.write(a)
def test_exciting():
from ase import Atoms
from ase.io import read, write
from ase.calculators.exciting import Exciting
a = Atoms('N3O',
[(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)],
pbc=True)
write('input.xml', a)
b = read('input.xml')
print(a)
print(a.get_positions())
print(b)
print(b.get_positions())
Exciting(dir='excitingtestfiles',
kpts=(4, 4, 3),
# bin='/fshome/chm/git/exciting/bin/excitingser',
maxscl=3)
def calc(self, **kwargs):
from ase.calculators.exciting import Exciting
return Exciting(bin=self.executable, **kwargs)
[(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)],
pbc=True)
a.new_array("rmt",np.array([-1.,-1.,2.3,2]))
print "rmt repeated cell",a.repeat((1,1,2)).get_array("rmt")
print "rmt ",a.get_array("rmt")
write('geo.exi', a)
b = read('geo.exi')
print "a atoms:",a
print "a pos:",a.get_positions()
print "b atoms:",b
print "b pos:",b.get_positions()
calculator1 = Exciting(dir='excitingtestfiles1',
kpts=(4, 4, 3),
maxscl=3,
title="N3O"
#bin='/fshome/chm/git/exciting/bin/excitingser'
)
calculator3 = Exciting(dir='excitingtestfiles3',
paramdict={ "title":{"text()":"N3O"},
"groundstate":{"ngridk":"1 2 3","tforce":"true"},
"structureoptimization":{},
"properties":{"dos":{},
"bandstructure":{"plot1d":{
"path":{ "steps":"100",
"point":[{"coord":"0.75000 0.50000 0.25000", "label":"W"},
{"coord":"0.50000 0.50000 0.50000","label":"L" },
{"coord":"0.00000 0.00000 0.00000", "label":"GAMMA"},
{"coord":"0.50000 0.50000 0.00000", "label":"X" },
{"coord":"0.75000 0.50000 0.25000", "label":"W" },
from ase import Atoms
from ase.io import read, write
from ase.calculators.exciting import Exciting
a = Atoms('N3O', [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)], pbc=True)
write('input.xml', a)
b = read('input.xml')
print(a)
print(a.get_positions())
print(b)
print(b.get_positions())
calculator = Exciting(
dir='excitingtestfiles',
kpts=(4, 4, 3),
# bin='/fshome/chm/git/exciting/bin/excitingser',
maxscl=3)
import os
from ase import Atoms
from ase.calculators.exciting import Exciting
# test structure, not real
a = Atoms('N3O', [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)], pbc=True)
calculator = Exciting(
dir='excitingtestfiles',
speciespath=os.environ['EXCITINGROOT']+'/species',
paramdict={'title': {'text()': 'N3O'},
'groundstate': {'ngridk': '1 2 3', 'tforce': 'true'},
'relax': {},
'properties': {'dos': {},
'bandstructure':
{'plot1d': {'path': {'steps': '100',
'point':
[{'coord': '0.75000 0.50000 0.25000', 'label': 'W'},
{'coord': '0.50000 0.50000 0.50000', 'label': 'L'},
{'coord': '0.00000 0.00000 0.00000', 'label': 'G'},
{'coord': '0.50000 0.50000 0.00000', 'label': 'X'},
{'coord': '0.75000 0.50000 0.25000', 'label': 'W'},
{'coord': '0.75000 0.37500 0.37500', 'label': 'K'}]
}}}}})
calculator.write(a)
import os
from ase import Atoms
from ase.calculators.exciting import Exciting
# test structure, not real
a = Atoms('N3O', [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)], pbc=True)
calculator = Exciting(
dir='excitingtestfiles',
speciespath=os.environ['EXCITINGROOT']+'/species',
paramdict={'title':{'text()':'N3O'},
'groundstate':{'ngridk':'1 2 3','tforce':'true'},
'relax':{},
'properties':{'dos':{},
'bandstructure':
{'plot1d':{'path':{'steps':'100',
'point':
[{'coord':'0.75000 0.50000 0.25000', 'label':'W'},
{'coord':'0.50000 0.50000 0.50000', 'label':'L'},
{'coord':'0.00000 0.00000 0.00000', 'label':'G'},
{'coord':'0.50000 0.50000 0.00000', 'label':'X'},
{'coord':'0.75000 0.50000 0.25000', 'label':'W'},
{'coord':'0.75000 0.37500 0.37500', 'label':'K'}]
}}}}})
calculator.write(a)