def test():
# Generate setup
symbol = 'He'
if rank == 0:
g = Generator(symbol, 'revPBE', scalarrel=True, nofiles=True)
g.run(exx=True, **parameters[symbol])
barrier()
setup_paths.insert(0, '.')
a = 7.5 * Bohr
n = 16
atoms = Atoms([Atom('He', (0.0, 0.0, 0.0))], cell=(a, a, a), pbc=True)
calc = Calculator(gpts=(n, n, n), nbands=1, xc='revPBE')
atoms.set_calculator(calc)
e1 = atoms.get_potential_energy()
calc.write('He')
e2 = e1 + calc.get_xc_difference('vdWDF')
print e1, e2
def test():
# Generate setup
symbol = 'He'
if rank == 0:
g = Generator(symbol, 'revPBE', scalarrel=True, nofiles=True)
g.run(exx=True, **parameters[symbol])
barrier()
setup_paths.insert(0, '.')
a = 7.5 * Bohr
n = 16
atoms = Atoms([Atom('He', (0.0, 0.0, 0.0))], cell=(a, a, a), pbc=True)
calc = Calculator(gpts=(n, n, n), nbands=1, xc='revPBE')
atoms.set_calculator(calc)
e1 = atoms.get_potential_energy()
calc.write('He')
e2 = e1 + calc.get_xc_difference('vdWDF')
print e1, e2
file_prefix = 'Fe_%d_%1.1f_par%d' % (nkpt, magmom, nhosts)
fcc = Atoms([Atom('Fe', (0, 0, 0.0001), magmom=magmom)],
pbc=True,
cell=(2.55, 2.55, 2.55))
calc = Calculator(nbands=6,
gpts=(ng, ng, ng),
kpts=(4, 2, 2),
txt=file_prefix + '.txt',
tolerance=1e-10)
fcc.set_calculator(calc)
#fcc[0].set_magnetic_moment(magmom)
e = fcc.get_potential_energy()
calc.write(file_prefix + '.gpw')
del calc, fcc
for nhosts in nhostsread:
file_prefix = 'Fe_%d_%1.1f_par%d' % (nkpt, magmom, nhosts)
print '------ restart calculation ', file_prefix, rank * 111111111
calc = Calculator(file_prefix + '.gpw',
txt=file_prefix + '_restart.txt',
tolerance=1e-10)
atoms = calc.get_atoms()
atoms.positions[0] = (0, 0, -0.0001)
erg = atoms.get_potential_energy()
result = 'ok'
equal(e, erg, 1e-4)
file_prefix = 'Fe_%d_%1.1f_par%d'%(nkpt,magmom,nhosts)
fcc = Atoms([Atom('Fe', (0, 0, 0.0001) ,magmom=magmom)],
pbc=True,
cell = (2.55,2.55,2.55))
calc = Calculator(nbands=6,
gpts=(ng,ng,ng),
kpts=(4, 2, 2),
txt=file_prefix+'.txt',
tolerance = 1e-10)
fcc.set_calculator(calc)
#fcc[0].set_magnetic_moment(magmom)
e = fcc.get_potential_energy()
calc.write(file_prefix+'.gpw')
del calc,fcc
for nhosts in nhostsread:
file_prefix = 'Fe_%d_%1.1f_par%d'%(nkpt,magmom,nhosts)
print '------ restart calculation ',file_prefix, rank*111111111
calc = Calculator(file_prefix+'.gpw',
txt=file_prefix+'_restart.txt',
tolerance = 1e-10)
atoms = calc.get_atoms()
atoms.positions[0] = (0, 0, -0.0001)
erg = atoms.get_potential_energy()
result = 'ok'
equal(e,erg,1e-4)
