def test(): """ Tests functional prints and reads itself """ from pylada.dftcrystal.functional import Functional from pylada.dftcrystal import Crystal from pylada.dftcrystal.parse import parse parsed = parse(string) structure = Crystal() structure.read_input(parsed['rutile']['CRYSTAL']) a = Functional() a.read_input(parsed) assert a.scfdir assert a.maxcycle == 300 assert a.exchsize == 6937578 # need structure otherwise parse can't find beginning of input. otherstring = a.print_input(structure=structure) otherparsed = parse(otherstring) b = Functional() b.read_input(otherparsed) assert otherstring == b.print_input(structure=structure)
def test_output_map():
from pylada.dftcrystal import Functional, Crystal
from pylada.dftcrystal.parse import parse
a = Functional()
parsed = parse(input)['']
a.basis.read_input(parsed['BASISSET'])
structure = Crystal()
structure.read_input(parsed['CRYSTAL'])
o = a.basis.output_map(structure=structure)
assert len(o) == 1
assert o[0] == ('ghosts', '2\n1 2')
a.basis.ghosts.breaksym = False
o = a.basis.output_map(structure=structure)
assert len(o) == 2
assert o[0] == ('keepsymm', True)
assert o[1] == ('ghosts', '2\n1 2')
b = Functional()
b.basis.raw = o.prefix
assert set(b.basis) == set(['O', 'Ti'])
assert repr(b.basis['O']) == repr(a.basis['O'])
assert repr(b.basis['Ti']) == repr(a.basis['Ti'])
