def ring(label, num, d):
''' Builds a ring of a given atom using pyscf.tools.ring
Parameters
----------
label : str
atom label
num : int
number of atoms in the ring
d : float
distance between atoms in the ring
Returns
-------
atoms
a list of tuples of (label, np.array([x, y, z])) for each atom
'''
from pyscf.tools import ring as _ring
atoms = [(label, np.asarray(x, dtype=types.float64)) for x in _ring.make(num, d)]
return atoms
''' Inplace version of state_average '''
sacasscf = state_average_mix(casscf, fcisolvers, weights)
casscf.__class__ = sacasscf.__class__
casscf.__dict__.update(sacasscf.__dict__)
return casscf
del (BASE, MAP2HF_TOL)
if __name__ == '__main__':
from pyscf import mcscf
from pyscf.tools import ring
mol = gto.M(verbose=0,
output=None,
atom=[['H', c] for c in ring.make(6, 1.2)],
basis='6-31g')
m = scf.RHF(mol)
ehf = m.scf()
mc = mcscf.CASSCF(m, 6, 6)
mc.verbose = 4
emc, e_ci, fcivec, mo, mo_energy = mc.mc1step()
print(ehf, emc, emc - ehf)
print(emc - -3.272089958)
rdm1 = make_rdm1(mc, mo, fcivec)
rdm1, rdm2 = make_rdm12(mc, mo, fcivec)
print(rdm1)
if callable(old_cb):
old_cb(envs)
casscf.callback = hot_load
return casscf
if __name__ == '__main__':
from pyscf import gto
from pyscf import mcscf
from pyscf.tools import ring
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [['H', c] for c in ring.make(6, 1.2)]
mol.basis = '6-31g'
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
mc = mcscf.CASSCF(m, 6, 6)
mc.verbose = 4
emc, e_ci, fcivec, mo, mo_energy = mc.mc1step()
print(ehf, emc, emc-ehf)
print(emc - -3.272089958)
rdm1 = make_rdm1(mc, mo, fcivec)
rdm1, rdm2 = make_rdm12(mc, mo, fcivec)
print(rdm1)
'''
#
# Modify the default core valence settings for Be and Al
#
# 1 s-shell as core, 1 s-shell + 1 p-shell as valence
lo.set_atom_conf('Be', ('1s', '1s1p'))
# 2 s-shells + 1 p-shell as core, 1 s-shell + 1 p-shell + 1 d-shell as valence
lo.set_atom_conf('Al', ('2s1p', '1s1p1d'))
# double-d shell for Fe, ie taking 3d and 4d orbitals as valence
lo.set_atom_conf('Fe', 'double d')
# double-d shell for Mo, ie taking 4d and 5d orbitals as valence
lo.set_atom_conf('Mo', 'double d')
# Put 3d orbital in valence space for Si
lo.set_atom_conf('Si', 'polarize')
#
# Localize Be12 ring
#
mol = gto.M(atom = [('Be', x) for x in ring.make(12, 2.4)], basis='ccpvtz')
c = lo.orth.orth_ao(mol)
molden.from_mo(mol, 'be12.molden', c)
#
# Localize Al12 ring
#
mol = gto.M(atom = [('Al', x) for x in ring.make(12, 2.4)], basis='ccpvtz')
c = lo.orth.orth_ao(mol)
molden.from_mo(mol, 'al12.molden', c)
_bi_trace(dm2bb, s_xA, s_xB) -
_bi_trace(dm2ab.transpose(2, 3, 0, 1), s_xA, s_xB)) * .25
ssxy = (_bi_trace(dm2abba, s_Ax, s_Bx) +
_bi_trace(dm2baab, s_Ax, s_Bx)) * .5
ssxy += (_bi_trace(dm2abba, s_xA, s_xB) +
_bi_trace(dm2baab, s_xA, s_xB)) * .5
ss = ssxy + ssz
return ss * .5
return eval_ss_frac
if __name__ == '__main__':
mol = gto.Mole()
mol.atom = [('C', x) for x in ring.make(13, 1.25)]
# mol.atom = '''
# C 0.00000 0.00000 0.00000
# C 0.00000 0.00000 1.25000
# C 0.00000 0.00000 2.5000
# C 0.00000 0.00000 3.7500
# '''
mol.basis = 'cc-pVDZ'
mol.symmetry = 1
mol.symmetry_subgroup = 'C2v'
mol.charge = 0
mol.spin = 0
mol.verbose = 5
mol.build()
nbas_atm = 14
ssz+=(_bi_trace(dm2aa, s_xA, s_xB)
- _bi_trace(dm2ab, s_xA, s_xB)
+ _bi_trace(dm2bb, s_xA, s_xB)
- _bi_trace(dm2ab.transpose(2,3,0,1), s_xA, s_xB)) * .25
ssxy =(_bi_trace(dm2abba, s_Ax, s_Bx)
+ _bi_trace(dm2baab, s_Ax, s_Bx)) * .5
ssxy+=(_bi_trace(dm2abba, s_xA, s_xB)
+ _bi_trace(dm2baab, s_xA, s_xB)) * .5
ss = ssxy + ssz
return ss*.5
return eval_ss_frac
if __name__ == '__main__':
mol = gto.Mole()
mol.atom = [('C', x) for x in ring.make(13,1.25)]
# mol.atom = '''
# C 0.00000 0.00000 0.00000
# C 0.00000 0.00000 1.25000
# C 0.00000 0.00000 2.5000
# C 0.00000 0.00000 3.7500
# '''
mol.basis='cc-pVDZ'
mol.symmetry = 1
mol.symmetry_subgroup = 'C2v'
mol.charge = 0
mol.spin = 0
mol.verbose = 5
mol.build()
nbas_atm = 14
