vayesta.core.types

Subpackages

Submodules

vayesta.core.types.bosonic_orbitals

class vayesta.core.types.bosonic_orbitals.BosonicOrbitals(coeff_ex, coeff_dex=None, energy=None, labels=None)[source]

Bases: object

Base class for representing bosonic rotations, similar to Orbitals. Note that unlike fermionic indices our final degrees of freedom can be formed as a combination of both excitations and deexcitations in our original bosonic basis. Name subject to change…

property nbos
property nex
copy()[source]
rotate(U, inplace=False)[source]

Rotate bosonic basis by unitary U.

fbasis_transform(*args, **kwargs)[source]

This class represents a true bosonic excitation, so transformations of the fermionic basis have no effect.

class vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals(forbitals, *args, **kwargs)[source]

Bases: BosonicOrbitals

Class to represent quasi-bosonic excitations. Includes specification of orbital space

property has_dex
property ova
property ovb
property coeff_ex_3d
property coeff_dex_3d
property coeff_3d_ao

Get bosonic coefficient in basis of ao excitations

copy()[source]
fbasis_transform(trafo, inplace=False)[source]

This class represents a true bosonic excitation, so transformations of the fermionic basis have no effect.

property nbos
property nex
rotate(U, inplace=False)

Rotate bosonic basis by unitary U.

vayesta.core.types.bosonic_orbitals.bcoeff_ov_to_o_v(cbos, no, nv)[source]
vayesta.core.types.bosonic_orbitals.bcoeff_mo2ao(cbos, co, cv, transpose=False)[source]

vayesta.core.types.cluster

class vayesta.core.types.cluster.Cluster(active_orbitals, frozen_orbitals, bosons=None)[source]

Bases: object

static from_coeffs(c_active_occ, c_active_vir, c_frozen_occ, c_frozen_vir)[source]
property norb_active
property nocc_active
property nvir_active
property c_active
property c_active_occ
property c_active_vir
property norb
property nocc
property nvir
property coeff
property c_occ
property c_vir
property norb_frozen
property nocc_frozen
property nvir_frozen
property c_frozen
property c_frozen_occ
property c_frozen_vir
property norb_total
property nocc_total
property nvir_total
property c_total
property c_total_occ
property c_total_vir
property inc_bosons
copy()[source]
basis_transform(trafo, inplace=False)[source]
class vayesta.core.types.cluster.ClusterRHF(active_orbitals, frozen_orbitals, bosons=None)[source]

Bases: Cluster

spinsym = 'restricted'
get_active_slice()[source]
get_active_indices()[source]
get_frozen_indices()[source]
make_frozen_rdm1() → ndarray[source]
repr_size()[source]
basis_transform(trafo, inplace=False)
property c_active
property c_active_occ
property c_active_vir
property c_frozen
property c_frozen_occ
property c_frozen_vir
property c_occ
property c_total
property c_total_occ
property c_total_vir
property c_vir
property coeff
copy()
static from_coeffs(c_active_occ, c_active_vir, c_frozen_occ, c_frozen_vir)
property inc_bosons
property nocc
property nocc_active
property nocc_frozen
property nocc_total
property norb
property norb_active
property norb_frozen
property norb_total
property nvir
property nvir_active
property nvir_frozen
property nvir_total
class vayesta.core.types.cluster.ClusterUHF(active_orbitals, frozen_orbitals, bosons=None)[source]

Bases: Cluster

spinsym = 'unrestricted'
get_active_slice()[source]
get_active_indices()[source]
get_frozen_indices()[source]
make_frozen_rdm1() → Tuple[ndarray, ndarray][source]
repr_size()[source]
basis_transform(trafo, inplace=False)
property c_active
property c_active_occ
property c_active_vir
property c_frozen
property c_frozen_occ
property c_frozen_vir
property c_occ
property c_total
property c_total_occ
property c_total_vir
property c_vir
property coeff
copy()
static from_coeffs(c_active_occ, c_active_vir, c_frozen_occ, c_frozen_vir)
property inc_bosons
property nocc
property nocc_active
property nocc_frozen
property nocc_total
property norb
property norb_active
property norb_frozen
property norb_total
property nvir
property nvir_active
property nvir_frozen
property nvir_total

vayesta.core.types.orbitals

vayesta.core.types.orbitals.Orbitals(coeff, *args, **kwargs)[source]
class vayesta.core.types.orbitals.SpatialOrbitals(coeff, energy=None, occ=None, labels=None, maxocc=2)[source]

Bases: MolecularOrbitals

property nspin
property norb
property nocc
property nvir
property nelec
property coeff_occ
property coeff_vir
basis_transform(trafo, inplace=False)[source]
to_spin_orbitals()[source]
to_general_orbitals()[source]
pack(dtype=<class 'float'>)[source]

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)[source]

Unpack from a single array of data type dtype.

Useful for communication via MPI.

copy()
class vayesta.core.types.orbitals.SpinOrbitals(coeff, energy=None, occ=None, labels=None, maxocc=1)[source]

Bases: MolecularOrbitals

classmethod from_spatial_orbitals(orbitals)[source]
to_general_orbitals()[source]
property norba
property norbb
property nocca
property noccb
property nvira
property nvirb
property nspin
basis_transform(trafo, inplace=False)[source]
pack(dtype=<class 'float'>)[source]

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)[source]

Unpack from a single array of data type dtype.

Useful for communication via MPI.

copy()
class vayesta.core.types.orbitals.GeneralOrbitals(coeff, energy=None, occ=None, labels=None, maxocc=2)[source]

Bases: SpatialOrbitals

property nspin
classmethod from_spatial_orbitals(orbitals)[source]
classmethod from_spin_orbitals(orbitals)[source]
basis_transform(trafo, inplace=False)
property coeff_occ
property coeff_vir
copy()
property nelec
property nocc
property norb
property nvir
pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

to_general_orbitals()
to_spin_orbitals()
classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

Module contents