vayesta.core.types.ebwf

Submodules

vayesta.core.types.ebwf.ebcc

WaveFunction for interaction with ebcc solvers for arbitrary ansatzes. We subclass existing CCSD wavefunction functionality for the various utility functions (projection, symmetrisation etc), but don’t implement these for higher-order terms for now. Where ebcc and pyscf have different conventions, we store quantities following the ebcc convention and return values by pyscf convention for consistency and compatibility with existing interfaces.

vayesta.core.types.ebwf.ebcc.EBCC_WaveFunction(mo, *args, **kwargs)[source]

class vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction(mo, ansatz, amplitudes, lambdas=None, mbos=None, projector=None, xi=None)[source]

Bases: EBWavefunction, RCCSD_WaveFunction

property options

property nbos

property name: Get a string representation of the method name.

property t1

property t2

property l1

property l2

make_rdm1(t_as_lambda=False, with_mf=True, ao_basis=False, hermitise=True, **kwargs)[source]

make_rdm2(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=False, hermitise=True, **kwargs)[source]

make_rdm1_b(hermitise=True, **kwargs)[source]

make_sing_b_dm(hermitise=True, **kwargs)[source]

make_rdm_eb(hermitise=True, **kwargs)[source]

make_rdm1_f(t_as_lambda=False, with_mf=True, ao_basis=False, hermitise=True, **kwargs)

make_rdm2_f(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=False, hermitise=True, **kwargs)

copy()[source]

as_ccsd()[source]

rotate_ov(*args, **kwargs)[source]

Rotate wavefunction representation to another basis. Only rotations which don’t mix occupied and virtual orbitals are supported.

Parameters:

to (new occupied orbital coefficients in terms of current ones.) –
tv (new virtual orbital coefficients in terms of current ones.) –
inplace (Whether to transform in-place or return a new object.) –

as_cisd(c0=1.0): In intermediate normalization.

as_fci()

as_mp2()

as_unrestricted()

static from_pyscf(obj, **kwargs)

make_rdm2_non_cumulant(t_as_lambda=False, ao_basis=False)

make_rdm_bb(*args, **kwargs)

multiply(factor)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

project(projector, inplace=False)

restore(projector=None, inplace=False, sym=True)

rotate(t, inplace=False): Rotate wavefunction representation to another basis. Only rotations which don’t mix occupied and virtual orbitals are supported. Assumes rotated orbitals have same occupancy ordering as originals.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

class vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction(mo, ansatz, amplitudes, lambdas=None, mbos=None, projector=None, xi=None)[source]

Bases: REBCC_WaveFunction, UCCSD_WaveFunction

property t1a

property t1b

property t1

property t2aa

property t2ab

property t2ba

property t2bb

property t2

property l1a

property l1b

property l1

as_ccsd()

as_cisd(c0=1.0): In intermediate normalization.

as_fci()

as_mp2()

as_unrestricted()

copy()

static from_pyscf(obj, **kwargs)

property l2aa

make_rdm1_b(hermitise=True, **kwargs)

make_rdm1_f(t_as_lambda=False, with_mf=True, ao_basis=False, hermitise=True, **kwargs)

make_rdm2_f(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=False, hermitise=True, **kwargs)

make_rdm2_non_cumulant(t_as_lambda=False, ao_basis=False)

make_rdm_bb(*args, **kwargs)

make_sing_b_dm(hermitise=True, **kwargs)

multiply(factor)

property name: Get a string representation of the method name.

property nbos

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

property options

pack(dtype=<class 'float'>): Pack into a single array of data type dtype. Useful for communication via MPI.

project(projector, inplace=False)

restore(projector=None, inplace=False, sym=True)

rotate(t, inplace=False): Rotate wavefunction representation to another basis. Only rotations which don’t mix occupied and virtual orbitals are supported. Assumes rotated orbitals have same occupancy ordering as originals.

rotate_ov(*args, **kwargs)

Rotate wavefunction representation to another basis. Only rotations which don’t mix occupied and virtual orbitals are supported.

Parameters:

to (new occupied orbital coefficients in terms of current ones.) –
tv (new virtual orbital coefficients in terms of current ones.) –
inplace (Whether to transform in-place or return a new object.) –

classmethod unpack(packed): Unpack from a single array of data type dtype. Useful for communication via MPI.

property l2ab

property l2ba

property l2bb

property l2

make_rdm1(*args, **kwargs)[source]

make_rdm2(*args, **kwargs)[source]

make_rdm_eb(hermitise=True, **kwargs)[source]