def derivative(self, a_xG, c_axiv, q=-1):
for c_xiv in c_axiv.values():
c_xiv.fill(0.0)
run([
self.lfs_a[a].iderivative(a_xG, c_axiv.get(a), q)
for a in self.atom_indices
])
def integrate(self, a_xG, c_axi, q=-1):
for c_xi in c_axi.values():
c_xi.fill(0.0)
run([
self.lfs_a[a].iintegrate(a_xG, c_axi.get(a), q)
for a in self.atom_indices
])
def add(self, a_xG, c_axi=1.0, q=-1):
if isinstance(c_axi, float):
assert q == -1
c_xi = np.array([c_axi])
run([lfs.iadd(a_xG, c_xi) for lfs in self.lfs_a.values()])
else:
run([self.lfs_a[a].iadd(a_xG, c_axi.get(a), q, True)
for a in self.atom_indices])
def sum(self, a_x, broadcast=False):
"""Sum up array.
The default behavior is to let the owner-node return the
result in a_x. With broadcast=True, all nodes will return the
result in a_x."""
run(self.isum(a_x, broadcast))
def integrate(self, a_xg, result_xi, k=None):
"""Calculate integrals of arrays times localized functions.
Return the integral of extended arrays times localized
functions in result_xi. Correct phase-factors are used if the
**k**-point index k is not None (Bloch boundary-condtions)."""
run(self.iintegrate(a_xg, result_xi, k))
def sum(self, a_x, broadcast=False):
"""Sum up array.
The default behavior is to let the owner-node return the
result in a_x. With broadcast=True, all nodes will return the
result in a_x."""
run(self.isum(a_x, broadcast))
def integrate(self, a_xg, result_xi, k=None):
"""Calculate integrals of arrays times localized functions.
Return the integral of extended arrays times localized
functions in result_xi. Correct phase-factors are used if the
**k**-point index k is not None (Bloch boundary-condtions)."""
run(self.iintegrate(a_xg, result_xi, k))
def derivative(self, a_xg, result_xic, k=None):
"""Calculate derivatives of localized integrals.
Return the *x*- *y*- and *z*-derivatives of the integral of
extended arrays times localized functions in result_xi.
Correct phase-factors are used if the **k**-point index k
is not None (Block boundary-condtions)."""
run(self.iderivative(a_xg, result_xic, k))
def add(self, a_xg, coef_xi, k=None, communicate=False):
"""Add localized functions to extended arrays.
Add the product of coef_xi and the localized functions to
a_xg. With Bloch boundary-condtions, k is used to
index the phase-factors. If communicate is True,
coef_xi will be broadcasted from the root-CPU."""
run(self.iadd(a_xg, coef_xi, k, communicate))
def derivative(self, a_xg, result_xic, k=None):
"""Calculate derivatives of localized integrals.
Return the *x*- *y*- and *z*-derivatives of the integral of
extended arrays times localized functions in result_xi.
Correct phase-factors are used if the **k**-point index k
is not None (Block boundary-condtions)."""
run(self.iderivative(a_xg, result_xic, k))
def add(self, a_xg, coef_xi, k=None, communicate=False):
"""Add localized functions to extended arrays.
Add the product of coef_xi and the localized functions to
a_xg. With Bloch boundary-condtions, k is used to
index the phase-factors. If communicate is True,
coef_xi will be broadcasted from the root-CPU."""
run(self.iadd(a_xg, coef_xi, k, communicate))
def derivative(self, a_xG, c_axiv, q=-1):
for c_xiv in c_axiv.values():
c_xiv.fill(0.0)
run([self.lfs_a[a].iderivative(a_xG, c_axiv.get(a), q)
for a in self.atom_indices])
def integrate(self, a_xG, c_axi, q=-1):
for c_xi in c_axi.values():
c_xi.fill(0.0)
run([self.lfs_a[a].iintegrate(a_xG, c_axi.get(a), q)
for a in self.atom_indices])
