def doverlap(self,other,dir):
"Overlap of func with derivative of another"
dSij = 0.
l = other.powers[dir]
ijk_plus = list(other.powers)
ijk_plus[dir] += 1
ijk_plus = tuple(ijk_plus)
for ipbf in self.prims:
for jpbf in other.prims:
dSij += 2*jpbf.exp*ipbf.coef*jpbf.coef*\
ipbf.norm*jpbf.norm*\
overlap(ipbf.exp,ipbf.powers,ipbf.origin,
jpbf.exp,ijk_plus,jpbf.origin)
if l>0:
ijk_minus = list(other.powers)
ijk_minus[dir] -= 1
ijk_minus = tuple(ijk_minus)
for ipbf in self.prims:
for jpbf in other.prims:
dSij -= l*ipbf.coef*jpbf.coef*\
ipbf.norm*jpbf.norm*\
overlap(ipbf.exp,ipbf.powers,ipbf.origin,
jpbf.exp,ijk_minus,jpbf.origin)
return self.norm*other.norm*dSij
def doverlap(self,other,dir):
"Overlap of func with derivative of another"
dSij = 0.
l = other.powers()[dir]
ijk_plus = list(other.powers())
ijk_plus[dir] += 1
ijk_plus = tuple(ijk_plus)
for ipbf in self._prims:
for jpbf in other._prims:
dSij += 2*jpbf.exp()*ipbf.coef()*jpbf.coef()*\
ipbf.norm()*jpbf.norm()*\
overlap(ipbf.exp(),ipbf.powers(),ipbf.origin(),
jpbf.exp(),ijk_plus,jpbf.origin())
if l>0:
ijk_minus = list(other.powers())
ijk_minus[dir] -= 1
ijk_minus = tuple(ijk_minus)
for ipbf in self._prims:
for jpbf in other._prims:
dSij -= l*ipbf.coef()*jpbf.coef()*\
ipbf.norm()*jpbf.norm()*\
overlap(ipbf.exp(),ipbf.powers(),ipbf.origin(),
jpbf.exp(),ijk_minus,jpbf.origin())
return self.norm()*other.norm()*dSij
def overlap(self,other):
"Compute overlap element with another PGBF"
#print self._normalization,other._normalization,\
# self._exponent,self._powers,self._origin,\
# other._exponent,other._powers,other._origin
return self._normalization*other._normalization*\
overlap(self._exponent,self._powers,self._origin,
other._exponent,other._powers,other._origin)
def doverlap_num(self, other, dir):
"Overlap of func with derivative of another: numeric approximation"
dSij = 0.
delta = 0.001 # arbitrary shift amount
origin_plus = list(other.origin)
origin_plus[dir] += delta
origin_plus = tuple(origin_plus)
origin_minus = list(other.origin)
origin_minus[dir] -= delta
origin_minus = tuple(origin_minus)
for ipbf in self.prims:
for jpbf in other.prims:
dSij += 0.5 * ipbf.coef * jpbf.coef * ipbf.norm * jpbf.norm * (
overlap(ipbf.exp, ipbf.powers, ipbf.origin, jpbf.exp,
ipbf.powers, origin_plus) -
overlap(ipbf.exp, ipbf.powers, ipbf.origin, jpbf.exp,
ipbf.powers, origin_plus)) / delta
return self.norm * other.norm * dSij
def doverlap_num(self,other,dir):
"Overlap of func with derivative of another: numeric approximation"
dSij = 0.
delta = 0.001 # arbitrary shift amount
origin_plus = list(other.origin)
origin_plus[dir] += delta
origin_plus = tuple(origin_plus)
origin_minus = list(other.origin)
origin_minus[dir] -= delta
origin_minus = tuple(origin_minus)
for ipbf in self.prims:
for jpbf in other.prims:
dSij += 0.5*ipbf.coef*jpbf.coef*ipbf.norm*jpbf.norm*(
overlap(ipbf.exp,ipbf.powers,ipbf.origin,
jpbf.exp,ipbf.powers,origin_plus)
-overlap(ipbf.exp,ipbf.powers,ipbf.origin,
jpbf.exp,ipbf.powers,origin_plus)
)/delta
return self.norm*other.norm*dSij
def overlap(self,other):
"Compute overlap element with another PGBF"
return self.norm*other.norm*\
overlap(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin)
def overlap(self, other):
"Compute overlap element with another PGBF"
return self.norm*other.norm*\
overlap(self.exp,self.powers,self.origin,
other.exp,other.powers,other.origin)
