def get_value(self, position=None, spos_c=None):
"""The potential value (as seen by an electron)
at a certain grid point.
position [Angstrom]
spos_c scaled position on the grid"""
if position is None:
vr = np.dot(spos_c, self.gd.h_cv * self.gd.N_c)
else:
vr = position / Bohr
if debug:
v = 0
for pc in self:
# use c function XXXXX
d = np.sqrt(np.sum((vr - pc.position / Bohr)**2))
v -= pc.charge / d
else:
if self.pc_nc is None or self.charge_n is None:
n = len(self)
pc_nc = np.empty((n, 3))
charge_n = np.empty((n))
for a, pc in enumerate(self):
pc_nc[a] = pc.position / Bohr
charge_n[a] = pc.charge
self.pc_nc = pc_nc
self.charge_n = charge_n
v = _gpaw.pc_potential_value(vr, self.pc_nc, self.charge_n)
return v
def get_value(self, position=None, spos_c=None):
"""The potential value (as seen by an electron)
at a certain grid point.
position [Angstrom]
spos_c scaled position on the grid"""
if position is None:
vr = np.dot(spos_c, self.gd.h_cv * self.gd.N_c)
else:
vr = position / Bohr
if debug:
v = 0
for pc in self:
# use c function XXXXX
d = np.sqrt(np.sum((vr - pc.position / Bohr) ** 2))
v -= pc.charge / d
else:
if self.pc_nc is None or self.charge_n is None:
n = len(self)
pc_nc = np.empty((n, 3))
charge_n = np.empty((n))
for a, pc in enumerate(self):
pc_nc[a] = pc.position / Bohr
charge_n[a] = pc.charge
self.pc_nc = pc_nc
self.charge_n = charge_n
v = _gpaw.pc_potential_value(vr, self.pc_nc, self.charge_n)
return v
def get_value(self, positions=None, spos_c=None):
""" The potential value as seen by an electron at a certain grid point.
positions [Bohr] or
spos_c : scaled position on the grid.
"""
if position is None:
vr = spos_c * self.gd.h_cv * self.gd.N_c
else:
vr = position
if self.pc_nc is None or self.charge_n is None:
n = len(self.atoms)
pc_nc = np.empty((n,3))
charge_n = np.empty((n))
for a, pc in enumerate(self.atoms):
pc_nc[a] = pc.positions / Bohr
charge_n[a] = pc.charge
self.pc_nc = pc_nc
self.charge_n = charge_n
if self.qmmm_pbc == 2 or self.qmmm_pbc is None:
v = _gpaw.pc_potential_value(vr, self.pc_nc, self.charge_n)
elif self.qmmm_pbc == 1:
# When placing the potential on the grid the expansion is in
# wolf.c. Here we translate the classical pcs around the
# origin (0,0,0).
self.pc_nc, self.charge_n = self.get_expansions()
v = _gpaw.wolf_potential_value(vr, self.pc_nc, self.charge_n)
# Delete arrays (remade)
self.pc_nc, self.charge_n = None, None
return v
def get_value(self, position=None, spos_c=None):
"""The potential value (as seen by an electron)
at a certain grid point.
position [Angstrom]
spos_c scaled position on the grid"""
if position is None:
vr = spos_c * self.gd.h_cv * self.gd.N_c
else:
vr = position
if self.pc_nc is None or self.charge_n is None:
n = len(self.atoms)
pc_nc = np.empty((n, 3))
charge_n = np.empty((n))
for a, pc in enumerate(self.atoms):
pc_nc[a] = pc.position / Bohr
charge_n[a] = pc.charge
self.pc_nc = pc_nc
self.charge_n = charge_n
v = _gpaw.pc_potential_value(vr, self.pc_nc, self.charge_n)
return v
