def test_functional():
from pylada.dftcrystal import Functional, Shell
from pylada.dftcrystal.input import print_input
a = Functional()
assert repr(a) == repr(loads(dumps(a)))
a.basis['H'] = [ Shell( 's', 1.0,
a0=[18.731137, 0.0334946],
a1=[2.8253937, 0.23472695],
a2=[0.6401217, 0.81375733] ),
Shell('s', 0.0, a0=[0.1612778, 1.0]),
Shell('p', 0.0, a0=[1.1, 1.0]) ]
a.shrink = [8, 8, 9], None
a.tolinteg = 8, 8, 8, 8, 14
a.dft.b3lyp = True
a.dft.exchange = 'lda'
a.dft.xxlgrid = True
a.optgeom.maxcycle = 50
a.optgeom.fulloptg = True
assert repr(Functional()) != repr(loads(dumps(a)))
assert repr(a) == repr(loads(dumps(a)))
b = loads(dumps(a))
assert print_input(a.output_map(crystal=a)) == print_input(b.output_map(crystal=b))
def test_grids():
from numpy import array, all, abs
from collections import namedtuple
from pylada.dftcrystal.hamiltonian import Dft
from pylada.dftcrystal.input import print_input
Crystal = namedtuple('Crystal', ['dft'])
a = Dft()
assert a.radial.intervals is None
assert a.radial.nbpoints is None
assert a.angular.intervals is None
assert a.angular.levels is None
assert a.output_map(crystal=Crystal(a)) is None
assert not a.lgrid
assert not a.xlgrid
assert not a.xxlgrid
a.lgrid = True
assert all(abs(array(a.angular.intervals) - [0.1667, 0.5, 0.9, 3.05, 9999.0]) < 1e-8)
assert all(abs(array(a.angular.levels) - [2, 6, 8, 13, 8]) < 1e-8)
assert all(abs(array(a.radial.intervals) - [4]) < 1e-8)
assert all(abs(array(a.radial.nbpoints) - [75]) < 1e-8)
assert print_input(a.output_map(crystal=Crystal(a))) == 'DFT\nLGRID\nEND DFT\n'
def test():
from collections import namedtuple
from pylada.dftcrystal.optgeom import OptGeom
from pylada.dftcrystal.input import print_input
Crystal = namedtuple('Crystal', ['optgeom'])
a = OptGeom()
assert a.maxcycle is None
assert a.fulloptg is False
assert a.cellonly is False
assert a.itatocell is False
assert a.intredun is False
a.maxcycle = 10
assert a.maxcycle == 10
assert a.fulloptg is False
assert a.cellonly is False
assert a.itatocell is False
assert a.intredun is False
a.maxcycle = None
assert a.maxcycle is None
assert a.fulloptg is False
assert a.cellonly is False
assert a.itatocell is False
assert a.intredun is False
a.cellonly = True
assert a.maxcycle is None
assert a.fulloptg is False
assert a.cellonly is True
assert a.itatocell is False
assert a.intredun is False
a.maxcycle = 10
assert a.maxcycle == 10
assert a.fulloptg is False
assert a.cellonly is True
assert a.itatocell is False
assert a.intredun is False
assert a.enabled is False
assert a.output_map(crystal=Crystal(a)) is None
a.enabled = True
assert a.enabled is True
string = print_input(a.output_map(crystal=Crystal(a)))
assert len(string.split('\n')) == 6
string = string.split('\n')
assert string[0] == 'OPTGEOM'
assert string[-1] == ''
assert string[-2] == 'END OPTGEOM'
string = print_input(a.output_map(crystal=Crystal(a))).split()
assert 'MAXCYCLE' in string
assert string[string.index('MAXCYCLE')+1] == str(10)
assert 'CELLONLY' in string
a.cvolopt = True
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert len(string) == 7
assert string[0] == 'OPTGEOM'
assert string[-1] == ''
assert string[-2] == 'END OPTGEOM'
string = print_input(a.output_map(crystal=Crystal(a))).split()
assert 'MAXCYCLE' in string
assert string[string.index('MAXCYCLE')+1] == str(10)
assert 'CELLONLY' in string
assert 'CVOLOPT' in string
a.itatocell = True
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert len(string) == 6
assert string[0] == 'OPTGEOM'
assert string[-1] == ''
assert string[-2] == 'END OPTGEOM'
string = print_input(a.output_map(crystal=Crystal(a))).split()
assert 'MAXCYCLE' in string
assert string[string.index('MAXCYCLE')+1] == str(10)
assert 'ITATOCELL' in string
a.itatocell = False
assert a.output_map(crystal=Crystal(a)) is not None
string = print_input(a.output_map(crystal=Crystal(a))).split('\n')
assert len(string) == 5
assert string[0] == 'OPTGEOM'
assert string[1] == 'MAXCYCLE'
assert string[2] == '10'
assert string[-2] == 'END OPTGEOM'
assert string[-1] == ''
a.enabled = False
assert a.output_map(crystal=Crystal(a)) is None
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'