Atom('H', (d * cos(t), d * sin(t), 0))],
cell=(a, a, a), pbc=False)
H2O.center()
calc = GPAW(nbands=10, h=0.2, setups={'O': 'hch1s'})
H2O.set_calculator(calc)
e = H2O.get_potential_energy()
niter = calc.get_number_of_iterations()
calc.write('h2o.gpw')
else:
calc = GPAW('h2o.gpw')
calc.initialize_positions()
from gpaw.xas import RecursionMethod
if 1:
r = RecursionMethod(calc)
r.run(400)
r.write('h2o.pckl')
else:
r = RecursionMethod(filename='h2o.pckl')
if 0:
from pylab import *
x = -30 + 40 * np.arange(300) / 300.0
for n in range(50, 401, 50):
y = r.get_spectra(x, imax=n)
plot(x, y[0], label=str(n))
legend()
show()
calc = GPAW('si.gpw')
import gpaw.mpi as mpi
if mpi.size == 1:
xas = XAS(calc)
x, y = xas.get_spectra()
else:
x = np.linspace(0, 10, 50)
k = 2
calc.set(kpts=(k, k, k))
calc.initialize()
calc.set_positions(si)
assert calc.wfs.dtype == complex
r = RecursionMethod(calc)
r.run(40)
if mpi.size == 1:
z = r.get_spectra(x)
if 0:
import pylab as p
p.plot(x, y[0])
p.plot(x, sum(y))
p.plot(x, z[0])
p.show()
# 2p corehole
gen('Si', name='hch2p', corehole=(2, 1, 0.5))
calc = GPAW(nbands=None,
h=0.25,
Atom('H', (d * cos(t), d * sin(t), 0))
],
cell=(a, a, a),
pbc=False)
H2O.center()
calc = GPAW(nbands=10,
h=0.2,
setups={'O': 'hch1s'},
eigensolver=Davidson(4),
mixer=Mixer(0.5),
xc='oldLDA',
poissonsolver=PoissonSolver(use_charge_center=True))
H2O.set_calculator(calc)
e = H2O.get_potential_energy()
niter = calc.get_number_of_iterations()
calc.write('h2o.gpw')
from gpaw.xas import RecursionMethod
if 1:
r = RecursionMethod(calc)
r.run(400)
r.write('h2o.pckl')
else:
r = RecursionMethod(filename='h2o.pckl')
print(e, niter)
energy_tolerance = 0.0002
niter_tolerance = 0
equal(e, -17.97647788354092, energy_tolerance)
calc = GPAW('si.gpw')
import gpaw.mpi as mpi
if mpi.size == 1:
xas = XAS(calc)
x, y = xas.get_spectra()
else:
x = np.linspace(0, 10, 50)
k = 2
calc.set(kpts=(k, k, k))
calc.initialize()
calc.set_positions(si)
assert calc.wfs.dtype == complex
r = RecursionMethod(calc)
r.run(40)
if mpi.size == 1:
z = r.get_spectra(x)
if 0:
import pylab as p
p.plot(x, y[0])
p.plot(x, sum(y))
p.plot(x, z[0])
p.show()
# 2p corehole
gen('Si', name='hch2p', corehole=(2, 1, 0.5), gpernode=30)
calc = GPAW(nbands=None,
h=0.25,
cell=(a, a, a),
pbc=False)
H2O.center()
calc = GPAW(nbands=10, h=0.2, setups={'O': 'hch1s'})
H2O.set_calculator(calc)
e = H2O.get_potential_energy()
niter = calc.get_number_of_iterations()
calc.write('h2o.gpw')
else:
calc = GPAW('h2o.gpw')
calc.initialize_positions()
from gpaw.xas import RecursionMethod
if 1:
r = RecursionMethod(calc)
r.run(400)
r.write('h2o.pckl')
else:
r = RecursionMethod(filename='h2o.pckl')
if 0:
from pylab import *
x = -30 + 40 * np.arange(300) / 300.0
for n in range(50, 401, 50):
y = r.get_spectra(x, imax=n)
plot(x, y[0], label=str(n))
legend()
show()
