def build(self, xcfunc, lmax, basis, filter=None):
if basis is None:
basis = self.create_basis_functions()
return PseudoPotential(self, basis)
def build(self, xcfunc, lmax, basis, filter=None):
if basis is None:
basis = self.create_basis_functions()
setup = PseudoPotential(self, basis)
setup.fingerprint = hashlib.md5(str(self.hghdata).encode()).hexdigest()
return setup
from gpaw.upf import UPFSetupData, upfplot
from gpaw.pseudopotential import pseudoplot, PseudoPotential
from gpaw.eigensolvers.davidson import Davidson
def get(fname):
s = UPFSetupData(fname)
return s
s = get('O.pz-hgh.UPF')
#upfplot(s.data, show=True)
bfs = s.create_basis_functions()
pp = PseudoPotential(s, bfs)
import numpy as np
x = np.linspace(0.0, 5.0, 1000)
dr = x[1] - x[0]
psi = pp.phit_j[0].map(x)
p = pp.pt_j[0].map(x)
from gpaw.atom.atompaw import AtomPAW
if 0:
f = 1.0 #1e-12
c = AtomPAW(
'H',
[[[2.0], [4.0]]],
#charge=1 - f,
h=0.04,
def build(self, xcfunc, lmax, basis, filter=None):
if basis is None:
basis = self.create_basis_functions()
setup = PseudoPotential(self, basis)
setup.fingerprint = md5_new(str(self.hghdata)).hexdigest()
return setup
def build(self, xcfunc, lmax, basis, filter=None):
# XXX better to create basis functions after filtering?
# Although basis functions are not meant for same grid
if basis is None:
basis = self.create_basis_functions()
return PseudoPotential(self, basis, filter)