def set_exp_coeff(self, exp, coeff, orb_type, npos):
self.coeff = coeff
self.exp = exp
if orb_type == 's':
self.primitive = atomic_sto_primitive.s()
if orb_type == 'px':
self.primitive = atomic_sto_primitive.px()
if orb_type == 'py':
self.primitive = atomic_sto_primitive.py()
if orb_type == 'pz':
self.primitive = atomic_sto_primitive.pz()
# cartesian d functions
if orb_type == 'dx2':
self.primitive = atomic_sto_primitive.dx2()
if orb_type == 'dy2':
self.primitive = atomic_sto_primitive.dy2()
if orb_type == 'dz2':
self.primitive = atomic_sto_primitive.dz2()
if orb_type == 'dxy':
self.primitive = atomic_sto_primitive.dxy()
if orb_type == 'dxz':
self.primitive = atomic_sto_primitive.dxz()
if orb_type == 'dyz':
self.primitive = atomic_sto_primitive.dyz()
# canonical d functions (the two linear combinations)
if orb_type == 'dx2y2':
self.primitive = atomic_sto_primitive.dx2y2()
if orb_type == 'd3z2r2':
self.primitive = atomic_sto_primitive.d3z2r2()
def set_exp_coeff(self,exp,coeff,orb_type,npos):
self.coeff = coeff
self.exp = exp
if orb_type == 's':
self.primitive = atomic_sto_primitive.s()
if orb_type == 'px':
self.primitive = atomic_sto_primitive.px()
if orb_type == 'py':
self.primitive = atomic_sto_primitive.py()
if orb_type == 'pz':
self.primitive = atomic_sto_primitive.pz()
# cartesian d functions
if orb_type == 'dx2':
self.primitive = atomic_sto_primitive.dx2()
if orb_type == 'dy2':
self.primitive = atomic_sto_primitive.dy2()
if orb_type == 'dz2':
self.primitive = atomic_sto_primitive.dz2()
if orb_type == 'dxy':
self.primitive = atomic_sto_primitive.dxy()
if orb_type == 'dxz':
self.primitive = atomic_sto_primitive.dxz()
if orb_type == 'dyz':
self.primitive = atomic_sto_primitive.dyz()
# canonical d functions (the two linear combinations)
if orb_type == 'dx2y2':
self.primitive = atomic_sto_primitive.dx2y2()
if orb_type == 'd3z2r2':
self.primitive = atomic_sto_primitive.d3z2r2()
def __init__(self):
self.exp = 0.5
self.primitive = atomic_sto_primitive.s()
self.npos = [[0.0, 0.0, 0.0]]
self.npos_idx = 0
self.box = box_bc.box_nopbc()
self.norm = 1.0
def __init__(self): self.exp = 0.5 self.primitive = atomic_sto_primitive.s() self.npos = [[0.0,0.0,0.0]] self.npos_idx = 0 self.box = box_bc.box_nopbc() self.norm = 1.0
