10.4. ccn — Auto-generated coupled cluster of arbitrary order

The ccn module implements arbitrary order coupled-cluster equations. See cc for standard coupled-cluster implementations up to perturbative triples.

10.4.1. Program reference

pyscf.ccn.cc.kernel_ea_d(cc, t2, nroots=1, tolerance=1e-10)[source]

EOM-EA kernel (doubles only). Args:

cc (object): one of pyscf ccsd objects; t2 (numpy.ndarray): the t2 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-EA energies and amplitudes.

pyscf.ccn.cc.kernel_ea_s(cc, t1, nroots=1, tolerance=1e-10)[source]

EOM-EA kernel (singles). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-EA energies and amplitudes.

pyscf.ccn.cc.kernel_ea_sd(cc, t1, t2, nroots=1, tolerance=1e-10)[source]

EOM-EA kernel (singles and doubles). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; t2 (numpy.ndarray): the t2 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-EA energies and amplitudes.

pyscf.ccn.cc.kernel_ea_sdt(cc, t1, t2, t3, nroots=1, tolerance=1e-10)[source]

EOM-EA kernel (singles, doubles and triples). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; t2 (numpy.ndarray): the t2 amplitudes; t3 (numpy.ndarray): the t3 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-EA energies and amplitudes.

pyscf.ccn.cc.kernel_ground_state_d(cc, tolerance=1e-10, maxiter=50)[source]

A ground-state kernel (doubles only). Args:

cc (object): one of pyscf ccsd objects; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state amplitudes and energy.

pyscf.ccn.cc.kernel_ground_state_s(cc, tolerance=1e-10, maxiter=50)[source]

A ground-state kernel (singles). Args:

cc (object): one of pyscf ccsd objects; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state amplitudes and energy.

pyscf.ccn.cc.kernel_ground_state_sd(cc, tolerance=1e-10, maxiter=50)[source]

A ground-state kernel (singles and doubles). Args:

cc (object): one of pyscf ccsd objects; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state amplitudes and energy.

pyscf.ccn.cc.kernel_ground_state_sdt(cc, tolerance=1e-10, maxiter=50)[source]

A ground-state kernel (singles, doubles and triples). Args:

cc (object): one of pyscf ccsd objects; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state amplitudes and energy.

pyscf.ccn.cc.kernel_ip_d(cc, t2, nroots=1, tolerance=1e-10)[source]

EOM-IP kernel (doubles only). Args:

cc (object): one of pyscf ccsd objects; t2 (numpy.ndarray): the t2 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-IP energies and amplitudes.

pyscf.ccn.cc.kernel_ip_s(cc, t1, nroots=1, tolerance=1e-10)[source]

EOM-IP kernel (singles). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-IP energies and amplitudes.

pyscf.ccn.cc.kernel_ip_sd(cc, t1, t2, nroots=1, tolerance=1e-10)[source]

EOM-IP kernel (singles and doubles). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; t2 (numpy.ndarray): the t2 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-IP energies and amplitudes.

pyscf.ccn.cc.kernel_ip_sdt(cc, t1, t2, t3, nroots=1, tolerance=1e-10)[source]

EOM-IP kernel (singles, doubles and triples). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; t2 (numpy.ndarray): the t2 amplitudes; t3 (numpy.ndarray): the t3 amplitudes; nroots (int): the number of roots to find; tolerance (float): tolerance to converge to;

Returns:

EOM-IP energies and amplitudes.

pyscf.ccn.cc.kernel_lambda_d(cc, t2, tolerance=1e-10, maxiter=50)[source]

A ground-state lambda kernel (doubles only). Args:

cc (object): one of pyscf ccsd objects; t2 (numpy.ndarray): the t2 amplitudes; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state lambda amplitudes.

pyscf.ccn.cc.kernel_lambda_s(cc, t1, tolerance=1e-10, maxiter=50)[source]

A ground-state lambda kernel (singles). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state lambda amplitudes.

pyscf.ccn.cc.kernel_lambda_sd(cc, t1, t2, tolerance=1e-10, maxiter=50)[source]

A ground-state lambda kernel (singles and doubles). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; t2 (numpy.ndarray): the t2 amplitudes; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state lambda amplitudes.

pyscf.ccn.cc.kernel_lambda_sdt(cc, t1, t2, t3, tolerance=1e-10, maxiter=50)[source]

A ground-state lambda kernel (singles, doubles and triples). Args:

cc (object): one of pyscf ccsd objects; t1 (numpy.ndarray): the t1 amplitudes; t2 (numpy.ndarray): the t2 amplitudes; t3 (numpy.ndarray): the t3 amplitudes; tolerance (float): tolerance to converge to; maxiter (int): the maximal number of iterations;

Returns:

Ground state lambda amplitudes.