def DFCASCI(mf, ncas, nelecas, auxbasis=None, **kwargs):
mf = _convert_to_rhf(mf, False)
if mf.mol.symmetry:
mc = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASCI(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 = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASCI(mf_or_mol, ncas, nelecas, auxbasis=None, ncore=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 = casci_symm.CASCI(mf, ncas, nelecas, ncore)
else:
mc = casci.CASCI(mf, ncas, nelecas, ncore)
return df.density_fit(mc, auxbasis)
def CASCI(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.CASCI(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 = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return mc
def CASCI(mf_or_mol, ncas, nelecas, ncore=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 DFCASCI(mf, ncas, nelecas, ncore)
if mf.mol.symmetry:
mc = casci_symm.CASCI(mf, ncas, nelecas, ncore)
else:
mc = casci.CASCI(mf, ncas, nelecas, ncore)
return mc
def recover_pyscf(chkfile, ci_checkfile=None, cancel_outputs=True):
"""Generate pyscf objects from a pyscf checkfile, in a way that is easy to use for pyqmc. The chkfile should be saved by setting mf.chkfile in a pyscf SCF object.
It is recommended to write and recover the objects, rather than trying to use pyscf objects directly when dask parallelization is being used, since by default the pyscf objects contain unserializable objects. (this may be changed in the future)
`cancel_outputs` will set the outputs of the objects to None. You may need to set `cancel_outputs=False` if you are using this to input to other pyscf functions.
Typical usage::
mol, mf = recover_pyscf("dft.hdf5")
:param chkfile: The filename to read from.
:type chkfile: string
:return: mol, mf
:rtype: pyscf Mole, SCF objects"""
with h5py.File(chkfile, "r") as f:
periodic = "a" in json.loads(f["mol"][()]).keys()
if not periodic:
mol = pyscf.lib.chkfile.load_mol(chkfile)
with h5py.File(chkfile, "r") as f:
mo_occ_shape = f["scf/mo_occ"].shape
if cancel_outputs:
mol.output = None
mol.stdout = None
if len(mo_occ_shape) == 2:
mf = pyscf.scf.UHF(mol)
elif len(mo_occ_shape) == 1:
mf = pyscf.scf.ROHF(mol) if mol.spin != 0 else pyscf.scf.RHF(mol)
else:
raise Exception("Couldn't determine type from chkfile")
else:
mol = pyscf.pbc.lib.chkfile.load_cell(chkfile)
with h5py.File(chkfile, "r") as f:
has_kpts = "mo_occ__from_list__" in f["/scf"].keys()
if has_kpts:
rhf = "000000" in f["/scf/mo_occ__from_list__/"].keys()
else:
rhf = len(f["/scf/mo_occ"].shape) == 1
if cancel_outputs:
mol.output = None
mol.stdout = None
if not rhf and has_kpts:
mf = pyscf.pbc.scf.KUHF(mol)
elif has_kpts:
mf = pyscf.pbc.scf.KROHF(
mol) if mol.spin != 0 else pyscf.pbc.scf.KRHF(mol)
elif rhf:
mf = pyscf.pbc.scf.ROHF(
mol) if mol.spin != 0 else pyscf.pbc.scf.RHF(mol)
else:
mf = pyscf.pbc.scf.UHF(mol)
mf.__dict__.update(pyscf.scf.chkfile.load(chkfile, "scf"))
if ci_checkfile is not None:
with h5py.File(ci_checkfile, "r") as f:
hci = "ci/_strs" in f.keys()
if hci:
mc = pyscf.hci.SCI(mol)
else:
with h5py.File(ci_checkfile, "r") as f:
nmo = f["ci/nmo"][()]
nelec = f["ci/nelec"][()]
mc = casci.CASCI(mol, nmo, nelec)
mc.__dict__.update(pyscf.lib.chkfile.load(ci_checkfile, "ci"))
return mol, mf, mc
return mol, mf