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():
from numpy import abs, all
from pylada.dftcrystal.parse import parse
from pylada.dftcrystal import Molecule
string = '\nMOLECULE\n1\n2\n1 0.0 -2.91352558499E-15 12.3754696347\n' \
'1 0.0 -2.91352558499E-15 13.1454696347\nEND MOLECULE'
tree = parse(string)['']
molecule = Molecule()
molecule.read_input(tree['MOLECULE'])
assert molecule.symmgroup == 1
assert len(molecule) == 0
assert len(molecule.atoms) == 2
assert molecule.atoms[0].type == 'H'
assert molecule.atoms[1].type == 'H'
assert all(abs(molecule.atoms[0].pos - [0, 0, 12.3754696347]) < 1e-6)
assert all(abs(molecule.atoms[1].pos - [0, 0, 13.1454696347]) < 1e-6)
def test_read_input(): from numpy import array, all from pylada.dftcrystal import Functional from pylada.dftcrystal.parse import parse a = Functional() parsed = parse(input)['']['BASISSET'] a.basis.read_input(parsed) assert len(a.basis.ghosts) == 2 assert a.basis.ghosts[0] == 1 assert a.basis.ghosts[1] == 2 assert a.basis.ghosts.breaksym is True assert len(a.basis) == 3 assert set(a.basis) == set(['H', 'O', 'Ti']) assert len(a.basis['H']) == 3 assert abs(a.basis['H'][0].charge - 1) < 1e-8 assert len(a.basis['H'][0].functions) == 3 assert a.basis['H'][0].type == 's' assert all(abs(array(a.basis['H'][0].functions[0]) - [18.7311370, 0.03349460]) < 1e-8) assert all(abs(array(a.basis['H'][0].functions[1]) - [2.82539370, 0.234726950]) < 1e-8) assert all(abs(array(a.basis['H'][0].functions[2]) - [0.640121700, 0.813757330]) < 1e-8)
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'])
def test():
from collections import namedtuple
from pylada.dftcrystal.hamiltonian import Dft
from pylada.dftcrystal.input import print_input
from pylada.dftcrystal.parse import parse
Crystal = namedtuple('Crystal', ['dft'])
a = Dft()
crystal = Crystal(a)
assert a.exchange is None
assert a.correlat is None
assert a.hybrid is None
assert a.nonlocal.correlation is None
assert a.nonlocal.exchange is None
assert a.spin is None
assert not a.b3lyp
assert not a.b3pw
assert not a.pbe0
assert not a.soggaxc
assert a.output_map(crystal=crystal) is None
try: a.exchange = 'none'
except: pass
else: raise Exception()
try: a.correlat = 'none'
except: pass
else: raise Exception()
try: a.hybrid = 'none'
except: pass
else: raise Exception()
a.spin = 'none'
assert a.spin == False
a.exchange = 'lda'
crystal = Crystal(a)
assert a.exchange == 'lda'
assert a.correlat is None
assert a.hybrid is None
assert a.nonlocal.correlation is None
assert a.nonlocal.exchange is None
assert a.spin is False
assert not a.b3lyp
assert not a.b3pw
assert not a.pbe0
assert not a.soggaxc
assert len(a.output_map(crystal=crystal)) == 1
assert 'DFT' in a.output_map(crystal=crystal)
assert len(a.output_map(crystal=crystal)['DFT']) == 1
assert 'EXCHANGE' in a.output_map(crystal=crystal)['DFT']
assert a.output_map(crystal=crystal)['DFT']['EXCHANGE'] == 'LDA'
b = parse("DFT\nEXCHANGE\nPBE\nEND DFT\n", needstarters=False)
a = Dft()
a.read_input(b['DFT'])
assert a.exchange == 'pbe'
assert a.correlat is None
assert a.hybrid is None
assert a.nonlocal.correlation is None
assert a.nonlocal.exchange is None
assert a.spin is None
assert not a.b3lyp
assert not a.b3pw
assert not a.pbe0
assert not a.soggaxc
a.b3lyp = True
crystal = Crystal(a)
assert a.exchange == 'becke'
assert a.correlat == 'lyp'
assert abs(a.hybrid - 20) < 1e-8
assert abs(a.nonlocal.exchange - 0.9) < 1e-8
assert abs(a.nonlocal.correlation - 0.81) < 1e-8
assert a.spin is None
assert a.b3lyp
assert not a.b3pw
assert not a.pbe0
assert not a.soggaxc
assert len(a.output_map(crystal=crystal)) == 1
assert 'DFT' in a.output_map(crystal=crystal)
assert len(a.output_map(crystal=crystal)['DFT']) == 1
assert 'B3LYP' in a.output_map(crystal=crystal)['DFT']
assert a.output_map(crystal=crystal)['DFT']['B3LYP'] is None
b = parse("DFT\nB3LYP\nEND DFT\n", needstarters=False)
a = Dft()
a.read_input(b['DFT'])
assert a.b3lyp
b = parse("DFT\nPBE0\nEND DFT\n", needstarters=False)
a = Dft()
a.read_input(b['DFT'])
crystal = Crystal(a)
assert a.pbe0
assert a.exchange == 'pbe'
assert a.correlat == 'pbe'
assert a.hybrid is None
assert a.nonlocal.exchange is None
assert a.nonlocal.correlation is None
assert a.spin is None
assert not a.b3lyp
assert not a.b3pw
assert not a.soggaxc
assert len(a.output_map(crystal=crystal)) == 1
assert 'DFT' in a.output_map(crystal=crystal)
assert len(a.output_map(crystal=crystal)['DFT']) == 1
assert 'PBE0' in a.output_map(crystal=crystal)['DFT']
assert a.output_map(crystal=crystal)['DFT']['PBE0'] is None
a.b3pw = True
a.exchange = 'lda'
assert a.exchange == 'lda'
assert a.correlat == 'pwgga'
assert abs(a.hybrid - 20) < 1e-8
assert abs(a.nonlocal.exchange - 0.9) < 1e-8
assert abs(a.nonlocal.correlation - 0.81) < 1e-8
assert a.spin is None
assert not a.pbe0
assert not a.b3lyp
assert not a.b3pw
assert not a.soggaxc
string = "DFT\nCORRELAT\nPWGGA\nEXCHANGE\nLDA\n"\
"HYBRID\n" + str(float(20)) + "\n" \
"NONLOCAL\n" + str(float(0.9)) + " " \
+ str(float(0.81)) + "\n" + "END DFT\n"
assert print_input(a.output_map(crystal=Crystal(a))) == string
assert print_input(a.output_map(crystal=Crystal(a))) == string
b = parse(string, needstarters=False)
a = Dft()
a.read_input(b['DFT'])
assert a.exchange == 'lda'
assert a.correlat == 'pwgga'
assert abs(a.hybrid - 20) < 1e-8
assert abs(a.nonlocal.exchange - 0.9) < 1e-8
assert abs(a.nonlocal.correlation - 0.81) < 1e-8
assert a.spin is None
assert not a.pbe0
assert not a.b3lyp
assert not a.b3pw
assert not a.soggaxc
assert print_input(a.output_map(crystal=Crystal(a))) == string
string = "DFT\nCORRELAT\nPWGGA\nEXCHANGE\nLDA\n"\
"HYBRID\n" + str(float(20)) + "\n" \
"NONLOCAL\n" + str(float(0.9)) + " " \
+ str(float(0.81)) + "\nHELLO\nWORLD\n1\n" + "END DFT\n"
b = parse(string, needstarters=False)
a = Dft()
a.read_input(b['DFT'])
assert a.exchange == 'lda'
assert a.correlat == 'pwgga'
assert abs(a.hybrid - 20) < 1e-8
assert abs(a.nonlocal.exchange - 0.9) < 1e-8
assert abs(a.nonlocal.correlation - 0.81) < 1e-8
assert a.spin is None
assert not a.pbe0
assert not a.b3lyp
assert not a.b3pw
assert not a.soggaxc
assert 'hello' in a._input
assert type(a._input['hello']) is bool and a._input['hello'] == True
assert 'world' in a._input
assert type(a._input['world']) is int and a._input['world'] == 1
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert 'HELLO' in string
assert 'WORLD' in string
assert string[string.index('WORLD')+1] == '1'
a.hello = False
a.world = 2
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert 'HELLO' not in string
assert 'WORLD' in string
assert string[string.index('WORLD')+1] == '2'
