def DFCASSCF(mf, ncas, nelecas, auxbasis=None, **kwargs):
mf = _convert_to_rhf(mf, False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, **kwargs)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASSCF(mf, ncas, nelecas, auxbasis=None, **kwargs):
from pyscf import scf
mf = scf.addons.convert_to_rhf(mf, convert_df=False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, **kwargs)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASSCF(mf, ncas, nelecas, auxbasis=None, ncore=None, frozen=None):
from pyscf import scf
mf = scf.addons.convert_to_rhf(mf, remove_df=False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return df.density_fit(mc, auxbasis)
def DFCASSCF(mf_or_mol, ncas, nelecas, auxbasis=None, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf_or_mol, gto.Mole):
mf = scf.RHF(mf_or_mol).density_fit()
else:
mf = mf_or_mol
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_rhf(mf, remove_df=False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return df.density_fit(mc, auxbasis)
def CASSCF(mf, ncas, nelecas, **kwargs):
from pyscf import gto
if isinstance(mf, gto.Mole):
raise RuntimeError('''
You see this error message because of the API updates in pyscf v0.10.
In the new API, the first argument of CASSCF/CASCI class is HF objects. e.g.
mc = mcscf.CASSCF(mf, norb, nelec)
Please see http://sunqm.net/pyscf/code-rule.html#api-rules for the details
of API conventions''')
mf = _convert_to_rhf(mf)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, **kwargs)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, **kwargs)
return mc
def make_fcasscf(self, casscf_attr={}, fcisolver_attr={}):
''' Make a fake CASSCF object for ostensible single-state calculations '''
if isinstance(self.base, mc1step_symm.CASSCF):
fcasscf = mc1step_symm.CASSCF(self.base._scf, self.base.ncas,
self.base.nelecas)
else:
fcasscf = mc1step.CASSCF(self.base._scf, self.base.ncas,
self.base.nelecas)
fcasscf.__dict__.update(self.base.__dict__)
if hasattr(self.base, 'weights'):
fcasscf.fcisolver = self.base.fcisolver._base_class(self.base.mol)
fcasscf.nroots = 1
fcasscf.fcisolver.__dict__.update(self.base.fcisolver.__dict__)
fcasscf.__dict__.update(casscf_attr)
fcasscf.fcisolver.__dict__.update(fcisolver_attr)
fcasscf.verbose, fcasscf.stdout = self.verbose, self.stdout
return fcasscf
def CASSCF(mf_or_mol, ncas, nelecas, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf_or_mol, gto.Mole):
mf = scf.RHF(mf_or_mol)
else:
mf = mf_or_mol
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_rhf(mf)
if getattr(mf, 'with_df', None):
return DFCASSCF(mf, ncas, nelecas, ncore, frozen)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return mc
def CASSCF(mf, ncas, nelecas, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf, gto.Mole):
raise RuntimeError('''
You see this error message because of the API updates in pyscf v0.10.
In the new API, the first argument of CASSCF/CASCI class is HF objects. e.g.
mc = mcscf.CASSCF(mf, norb, nelec)
Please see http://sunqm.net/pyscf/code-rule.html#api-rules for the details
of API conventions''')
mf = scf.addons.convert_to_rhf(mf)
if hasattr(mf, 'with_df') and mf.with_df:
return DFCASSCF(mf, ncas, nelecas, ncore, frozen)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return mc
['H', (0., -0.5, -1.)],
['H', (0., -0.5, -0.)],
['H', (0., -0., -1.)],
['H', (1., -0.5, 0.)],
['H', (0., 1., 1.)],
]
mol.basis = {
'H': 'sto-3g',
'O': '6-31g',
}
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
emc = kernel(mc1step.CASSCF(m, 4, 4), m.mo_coeff, verbose=4)[1]
print(ehf, emc, emc - ehf)
print(emc - -3.22013929407)
mol.atom = [
['O', (0., 0., 0.)],
['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)],
]
mol.basis = {
'H': 'cc-pvdz',
'O': 'cc-pvdz',
}
mol.build()
m = scf.RHF(mol)
mol.output = None #"out_h2o"
mol.atom = [
['O', (0., 0., 0.)],
['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)],
]
mol.basis = {
'H': 'cc-pvtz',
'O': 'cc-pvtz',
}
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
mc = mc1step.CASSCF(m, 6, 4)
mc.verbose = 4
mo = m.mo_coeff.copy()
eris0 = _ERIS(mc, mo, 'incore')
eris1 = _ERIS(mc, mo, 'outcore')
eris2 = _ERIS(mc, mo, 'outcore', level=1)
eris3 = _ERIS(mc, mo, 'outcore', level=2)
print('vhf_c', numpy.allclose(eris0.vhf_c, eris1.vhf_c))
print('j_pc ', numpy.allclose(eris0.j_pc, eris1.j_pc))
print('k_pc ', numpy.allclose(eris0.k_pc, eris1.k_pc))
print('ppaa ', numpy.allclose(eris0.ppaa, eris1.ppaa))
print('papa ', numpy.allclose(eris0.papa, eris1.papa))
print('vhf_c', numpy.allclose(eris0.vhf_c, eris2.vhf_c))
print('j_pc ', numpy.allclose(eris0.j_pc, eris2.j_pc))
def gen_g_hop(casscf, mo, ci0, eris, verbose=None):
# MRH: I'm just going to pass this to the newton_casscf version and average/weight/change to and from CSF's post facto!
ncas = casscf.ncas
ncore = casscf.ncore
nocc = ncas + ncore
nelecas = casscf.nelecas
neleca, nelecb = _unpack_nelec(nelecas)
nmo = mo.shape[1]
nroot = len(ci0)
ndet = ci0[0].size
norb = mo.shape[-1]
ngorb = np.count_nonzero(
casscf.uniq_var_indices(norb, ncore, ncas, casscf.frozen))
weights_2d = np.asarray(casscf.weights)[:, None]
weights_3d = np.asarray(casscf.weights)[:, None, None]
mc_fci = casscf.fcisolver
is_csf = isinstance(mc_fci, (
csf.FCISolver,
csf_symm.FCISolver,
))
if is_csf:
if hasattr(mc_fci, 'wfnsym') and hasattr(mc_fci, 'confsym'):
idx_sym = mc_fci.confsym[mc_fci.econf_csf_mask] == mc_fci.wfnsym
else:
idx_sym = None
smult = mc_fci.smult
fcasscf = mc1step.CASSCF(casscf._scf, ncas, nelecas)
fcasscf.fcisolver = casscf.ss_fcisolver
gh_roots = [
newton_casscf.gen_g_hop(fcasscf, mo, ci0_i, eris, verbose=verbose)
for ci0_i in ci0
]
def avg_orb_wgt_ci(x_roots):
x_orb = sum([
x_iroot[:ngorb] * w for x_iroot, w in zip(x_roots, casscf.weights)
])
x_ci = np.stack([
x_iroot[ngorb:] * w for x_iroot, w in zip(x_roots, casscf.weights)
],
axis=0)
if is_csf:
x_ci = csf.pack_sym_ci(
transform_civec_det2csf(x_ci,
ncas,
neleca,
nelecb,
smult,
csd_mask=mc_fci.csd_mask,
do_normalize=False)[0], idx_sym)
x_all = np.append(x_orb, x_ci.ravel()).ravel()
return x_all
g_all = avg_orb_wgt_ci([gh_iroot[0] for gh_iroot in gh_roots])
hdiag_all = avg_orb_wgt_ci([gh_iroot[3] for gh_iroot in gh_roots])
def g_update(u, fcivec):
return avg_orb_wgt_ci(
[gh_iroot[1](u, ci) for gh_iroot, ci in zip(gh_roots, fcivec)])
def h_op(x):
x_orb = x[:ngorb]
x_ci = x[ngorb:].reshape(nroot, -1)
if is_csf:
x_ci = transform_civec_csf2det(csf.unpack_sym_ci(x_ci, idx_sym),
ncas,
neleca,
nelecb,
smult,
csd_mask=mc_fci.csd_mask,
do_normalize=False)[0]
return avg_orb_wgt_ci([
gh_iroot[2](np.append(x_orb, x_ci_iroot))
for gh_iroot, x_ci_iroot in zip(gh_roots, x_ci)
])
return g_all, g_update, h_op, hdiag_all
