def getbasis(atoms,basis_data=None,**opts):
"""\
bfs = getbasis(atoms,basis_data=None)
Given a Molecule object and a basis library, form a basis set
constructed as a list of CGBF basis functions objects.
"""
from PyQuante.Basis.basis import BasisSet
return BasisSet(atoms, basis_data, **opts)
# Option to omit f basis functions from imported basis sets
omit_f = opts.get('omit_f',False)
if not basis_data:
from PyQuante.Basis.p631ss import basis_data
elif type(basis_data) == type(''):
# Assume this is a name of a basis set, e.g. '6-31g**'
# and import dynamically
basis_data = get_basis_data(basis_data)
bfs = []
for atom in atoms:
bs = basis_data[atom.atno]
for sym,prims in bs:
if omit_f and sym == "F": continue
for power in sym2powerlist[sym]:
bf = CGBF(atom.pos(),power,atom.atid)
for expnt,coef in prims:
bf.add_primitive(expnt,coef)
bf.normalize()
bfs.append(bf)
return bfs
def getbasis(atoms, basis_data=None, **opts):
"""\
bfs = getbasis(atoms,basis_data=None)
Given a Molecule object and a basis library, form a basis set
constructed as a list of CGBF basis functions objects.
"""
from PyQuante.Basis.basis import BasisSet
return BasisSet(atoms, basis_data, **opts)
# Option to omit f basis functions from imported basis sets
omit_f = opts.get('omit_f', False)
if not basis_data:
from PyQuante.Basis.p631ss import basis_data
elif type(basis_data) == type(''):
# Assume this is a name of a basis set, e.g. '6-31g**'
# and import dynamically
basis_data = get_basis_data(basis_data)
bfs = []
for atom in atoms:
bs = basis_data[atom.atno]
for sym, prims in bs:
if omit_f and sym == "F": continue
for power in sym2powerlist[sym]:
bf = CGBF(atom.pos(), power, atom.atid)
for expnt, coef in prims:
bf.add_primitive(expnt, coef)
bf.normalize()
bfs.append(bf)
return bfs
def get_overlap(atnoi,i,xyzi,atnoj,j,xyzj):
bohr2ang = 0.52918
xyzi = (xyzi[0]/bohr2ang,xyzi[1]/bohr2ang,xyzi[2]/bohr2ang)
gi = CGBF(xyzi,gauss_powers[i])
zi = gexps[(NQN[atnoi],s_or_p[i])]
ci = gcoefs[(NQN[atnoi],s_or_p[i])]
if i:
zetai = zetap[atnoi]
else:
zetai = zetas[atnoi]
xyzj = (xyzj[0]/bohr2ang,xyzj[1]/bohr2ang,xyzj[2]/bohr2ang)
gj = CGBF(xyzj,gauss_powers[j])
zj = gexps[(NQN[atnoj],s_or_p[j])]
cj = gcoefs[(NQN[atnoj],s_or_p[j])]
if j:
zetaj = zetap[atnoj]
else:
zetaj = zetas[atnoj]
# Multiply the functions by \zeta^2
for a in range(6):
gi.add_primitive(zi[a]*zetai*zetai,ci[a])
gj.add_primitive(zj[a]*zetaj*zetaj,cj[a])
gi.normalize()
gj.normalize()
return gi.overlap(gj)
def get_overlap(atnoi,i,xyzi,atnoj,j,xyzj):
bohr2ang = 0.52918
xyzi = (xyzi[0]/bohr2ang,xyzi[1]/bohr2ang,xyzi[2]/bohr2ang)
gi = CGBF(xyzi,gauss_powers[i])
zi = gexps[(NQN[atnoi],s_or_p[i])]
ci = gcoefs[(NQN[atnoi],s_or_p[i])]
if i:
zetai = zetap[atnoi]
else:
zetai = zetas[atnoi]
xyzj = (xyzj[0]/bohr2ang,xyzj[1]/bohr2ang,xyzj[2]/bohr2ang)
gj = CGBF(xyzj,gauss_powers[j])
zj = gexps[(NQN[atnoj],s_or_p[j])]
cj = gcoefs[(NQN[atnoj],s_or_p[j])]
if j:
zetaj = zetap[atnoj]
else:
zetaj = zetas[atnoj]
# Multiply the functions by \zeta^2
for a in xrange(6):
gi.add_primitive(zi[a]*zetai*zetai,ci[a])
gj.add_primitive(zj[a]*zetaj*zetaj,cj[a])
gi.normalize()
gj.normalize()
return gi.overlap(gj)
def gaussian(self):
a,b,c,d = self.nlm2powers[(self.N,self.L,self.M)]
cgbf = CGBF(self.origin,(a,b,c))
expos,coefs = gexps[(self.N,self.L)],gcoefs[(self.N,self.L)]
zet2 = self.zeta*self.zeta
for i in range(6):
cgbf.add_primitive(zet2*expos[i],coefs[i])
cgbf.normalize()
return cgbf
def gaussian(self):
a,b,c,d = self.nlm2powers[(self.N,self.L,self.M)]
cgbf = CGBF(self.origin,(a,b,c))
expos,coefs = gexps[(self.N,self.L)],gcoefs[(self.N,self.L)]
zet2 = self.zeta*self.zeta
for i in xrange(6):
cgbf.add_primitive(zet2*expos[i],coefs[i])
cgbf.normalize()
return cgbf
