Пример #1
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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)
Пример #2
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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)
Пример #3
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 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)
Пример #4
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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)
Пример #5
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def DFCASCI(mf, ncas, nelecas, auxbasis='weigend', **kwargs):
    if not hasattr(mf, '_tag_df') or not mf._tag_df:
        from pyscf.lib import logger
        logger.warn(mf, 'DFCASCI: the first argument%s is not density-fitting SCF object. '
                    'Only orbital hessian are computed with density-fitting integrals. '
                    'JK matrix and 2e MO integrals are computed with exact 2e integrals.',
                    mf.__class__)
    mc = CASCI(mf, ncas, nelecas, **kwargs)
    return density_fit(mc, auxbasis)
Пример #6
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def density_fit(mc, auxbasis=None):
    if hasattr(mc._scf, '_tag_df') and mc._scf._tag_df:
        return df.density_fit(mc, auxbasis)
    else:
        from pyscf.lib import logger
        logger.warn(mc, 'NOTE: approx_hessian function is available for DF orbital hessian!\n'
                    'The CASSCF object is built on normal SCF object %s '
                    '(without density fitting).  Currently, this density_fit '
                    'function will call approx_hessian to approximate orbital '
                    'hessian for backward compatibility.\n'
                    'In the future release, it will be removed and the '
                    'density_fit function will only generate DF-CASSCF method.',
                    mc._scf.__class__)
        return approx_hessian(mc, auxbasis)
Пример #7
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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)
Пример #8
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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)
Пример #9
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def density_fit(mc, auxbasis=None, with_df=None):
    if hasattr(mc._scf, 'with_df') and mc._scf.with_df:
        return df.density_fit(mc, auxbasis, with_df)
    else:
        from pyscf.lib import logger
        logger.warn(
            mc,
            'NOTE: approx_hessian function is available for DF orbital hessian!\n'
            'The CASSCF object is built on normal SCF object %s '
            '(without density fitting).  Currently, this density_fit '
            'function will call approx_hessian to approximate orbital '
            'hessian for backward compatibility.\n'
            'In the future release, it will be removed and the '
            'density_fit function will only generate DF-CASSCF method.',
            mc._scf.__class__)
        return approx_hessian(mc, auxbasis, with_df)
Пример #10
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 def density_fit(self, auxbasis=None, with_df=None):
     from pyscf.mcscf import df
     return df.density_fit(self, auxbasis, with_df)
Пример #11
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 def update_mc(self, mc):
     from pyscf.mcscf import df
     return df.density_fit(mc, self.auxbasis, self)
Пример #12
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def DFCASCI(mf, ncas, nelecas, auxbasis='weigend', **kwargs):
    mc = CASCI(mf, ncas, nelecas, **kwargs)
    return density_fit(mc, auxbasis)
Пример #13
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 def density_fit(self, auxbasis=None, with_df=None):
     from pyscf.mcscf import df
     return df.density_fit(self, auxbasis, with_df)
Пример #14
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Файл: df.py Проект: eronca/pyscf
 def update_mc(self, mc):
     from pyscf.mcscf import df
     return df.density_fit(mc, self.auxbasis, self)