def __init__(self, am, origin, exps, coefs):
self.am = am
self.origin = origin
self.exps = exps
self.coefs = coefs
self.bfs = []
for power in am2pow[am]:
self.bfs.append(cgbf(origin, power, exps, coefs))
return
def __init__(self,am,origin,exps,coefs):
self.am = am
self.origin = origin
self.exps = exps
self.coefs = coefs
self.bfs = []
for power in am2pow[am]:
self.bfs.append(cgbf(origin,power,exps,coefs))
return
def __init__(self,atoms,name='sto3g',**kwargs):
self.bfs = []
self.name = name
basis_data = data.basis[name]
omit_f = kwargs.get('omit_f',settings.omit_f)
for atom in atoms:
for sym,prims in basis_data[atom.atno]:
if omit_f and sym == 'F': continue
exps = [e for e,c in prims]
coefs = [c for e,c in prims]
for power in sym2pow[sym]:
self.bfs.append(cgbf(atom.r,power,exps,coefs))
return
def __init__(self, atoms, name='sto3g', **kwargs):
self.bfs = []
self.name = name
basis_data = data.basis[name]
omit_f = kwargs.get('omit_f', settings.omit_f)
for atom in atoms:
for sym, prims in basis_data[atom.atno]:
if omit_f and sym == 'F': continue
exps = [e for e, c in prims]
coefs = [c for e, c in prims]
for power in sym2pow[sym]:
self.bfs.append(cgbf(atom.r, power, exps, coefs))
return
def __init__(self, atoms, name='sto-3g', **kwargs):
self.atoms = atoms
self.bfs = []
self.shells = []
self.name = name
basis_data = data.basis[name]
omit_f = kwargs.get('omit_f',settings.omit_f)
for atom in atoms:
for sym,prims in basis_data[atom.atno]:
exps = [e for e,c in prims]
coefs = [c for e,c in prims]
self.shells.append(shell(sym2am[sym],atom.r,exps,coefs))
for power in sym2pow[sym]:
self.bfs.append(cgbf(atom.r,power,exps,coefs))
return
"""\
Basis set constructor
>>> from pyquante2.geo.samples import h
>>> bfs = basisset(h,'sto3g')
>>> bfs
cgbf((0.0, 0.0, 0.0),(0, 0, 0),[3.42525091, 0.62391373, 0.1688554],[0.1543289707029839, 0.5353281424384733, 0.44463454202535485])
>>> bfs.shells
[S shell: [3.42525091, 0.62391373, 0.1688554],[0.15432897, 0.53532814, 0.44463454]]
"""
import numpy as np
from pyquante2 import settings
from pyquante2.basis import data
from pyquante2.basis.cgbf import cgbf
from pyquante2.basis.tools import sym2pow,sym2am,am2pow,am2sym
class shell(object):
def __init__(self,am,origin,exps,coefs):
self.am = am
self.origin = origin
self.exps = exps
self.coefs = coefs
self.bfs = []
for power in am2pow[am]:
self.bfs.append(cgbf(origin,power,exps,coefs))
return
def __repr__(self):
return "%s shell: %s,%s" % (am2sym[self.am],self.exps,self.coefs)
"""\
Basis set constructor
>>> from pyquante2.geo.samples import h
>>> bfs = basisset(h,'sto3g')
>>> bfs
cgbf((0.0, 0.0, 0.0),(0, 0, 0),[3.42525091, 0.62391373, 0.1688554],[0.1543289707029839, 0.5353281424384733, 0.44463454202535485])
>>> bfs.shells
[S shell: [3.42525091, 0.62391373, 0.1688554],[0.15432897, 0.53532814, 0.44463454]]
"""
import numpy as np
from pyquante2 import settings
from pyquante2.basis import data
from pyquante2.basis.cgbf import cgbf
from pyquante2.basis.tools import sym2pow, sym2am, am2pow, am2sym
class shell(object):
def __init__(self, am, origin, exps, coefs):
self.am = am
self.origin = origin
self.exps = exps
self.coefs = coefs
self.bfs = []
for power in am2pow[am]:
self.bfs.append(cgbf(origin, power, exps, coefs))
return
def __repr__(self):
