vayesta.core.types.wf

Submodules

vayesta.core.types.wf.ccsd

vayesta.core.types.wf.ccsd.CCSD_WaveFunction(mo, t1, t2, **kwargs)

class vayesta.core.types.wf.ccsd.RCCSD_WaveFunction(mo, t1, t2, l1=None, l2=None, projector=None)

Bases: WaveFunction

make_rdm1(t_as_lambda=False, with_mf=True, ao_basis=False)

make_rdm2(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=True)

make_rdm2_non_cumulant(t_as_lambda=False, ao_basis=False)

multiply(factor)

project(projector, inplace=False)

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

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

copy()

as_unrestricted()

as_mp2()

as_cisd(c0=1.0)

In intermediate normalization.

as_ccsd()

as_fci()

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(to, tv, inplace=False)

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.) –

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

class vayesta.core.types.wf.ccsd.UCCSD_WaveFunction(mo, t1, t2, l1=None, l2=None, projector=None)

Bases: RCCSD_WaveFunction

property t1a

property t1b

property t2aa

property t2ab

property t2ba

property t2bb

property l1a

property l1b

property l2aa

property l2ab

property l2ba

property l2bb

make_rdm2_non_cumulant(t_as_lambda=False, ao_basis=False)

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=1.0)

In intermediate normalization.

as_fci()

multiply(factor)

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(to, tv, inplace=False)

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.) –

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype. Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype. Useful for communication via MPI.

as_ccsd()

as_unrestricted()

copy()

static from_pyscf(obj, **kwargs)

make_rdm1(t_as_lambda=False, with_mf=True, ao_basis=False)

make_rdm2(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=True)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

vayesta.core.types.wf.ccsdtq

vayesta.core.types.wf.ccsdtq.CCSDTQ_WaveFunction(mo, *args, **kwargs)

class vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction(mo, t1, t2, t3, t4)

Bases: WaveFunction

as_ccsdtq()

as_ccsd()

as_cisd(c0=1.0)

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction(mo, t1, t2, t3, t4)

Bases: RCCSDTQ_WaveFunction

as_ccsd()

as_ccsdtq()

as_cisd(c0=1.0)

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.cisd

vayesta.core.types.wf.cisd.CISD_WaveFunction(mo, c0, c1, c2, **kwargs)

class vayesta.core.types.wf.cisd.RCISD_WaveFunction(mo, c0, c1, c2, projector=None)

Bases: WaveFunction

project(projector, inplace=False)

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

copy()

as_mp2()

as_cisd(c0=None)

as_ccsd()

get_cisdvec()

as_fci()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.cisd.UCISD_WaveFunction(mo, c0, c1, c2, projector=None)

Bases: RCISD_WaveFunction

property c1a

property c1b

property c2aa

property c2ab

property c2ba

property c2bb

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=None)

as_ccsd()

get_cisdvec()

as_fci()

copy()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.cisdtq

vayesta.core.types.wf.cisdtq.CISDTQ_WaveFunction(mo, *args, **kwargs)

class vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction(mo, c0, c1, c2, c3, c4)

Bases: WaveFunction

as_ccsdtq()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction(mo, c0, c1, c2, c3, c4)

Bases: WaveFunction

as_ccsdtq()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.fci

vayesta.core.types.wf.fci.FCI_WaveFunction(mo, ci, **kwargs)

class vayesta.core.types.wf.fci.RFCI_WaveFunction(mo, ci, projector=None)

Bases: WaveFunction

property nfci

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

project(projector, inplace=False)

Apply one-body projector to the FCI wavefunction using pyscf. This is assumed to indicate a one-body

project_occ(projector, inplace=False)

Apply projector onto the occupied indices of all CI coefficient tensors. Note that projector is nocc x nocc.

Action of occupied projector can be written as P^{x}_{occ} = P_{ij}^{x}

restore(projector=None, inplace=False)

property c0

copy()

as_unrestricted()

as_mp2()

as_cisd(c0=None)

as_cisdtq(c0=None)

as_ccsd()

as_ccsdtq()

as_fci()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.fci.UFCI_WaveFunction(mo, ci, projector=None)

Bases: RFCI_WaveFunction

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

project_occ(projector, inplace=False)

Apply projector onto the occupied indices of all CI coefficient tensors. Note that projector is nocc x nocc.

Action of occupied projector can be written as P^{x}_{occ} = P_{ij}^{x}

as_cisd(c0=None)

as_cisdtq(c0=None)

as_ccsd()

as_ccsdtq()

as_fci()

as_mp2()

as_unrestricted()

property c0

copy()

static from_pyscf(obj, **kwargs)

property nelec

property nfci

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

project(projector, inplace=False)

Apply one-body projector to the FCI wavefunction using pyscf. This is assumed to indicate a one-body

restore(projector=None, inplace=False)

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy(mo, ci, dummy_orbs, projector=None)

Bases: UFCI_WaveFunction

Class to allow use of dummy orbitals to balance alpha and beta spin channels. This is done by introducing a dummy SpinOrbitals object during calculation of properties in orbital basis, then removal of dummy indices from these quantities. We currently choose to only introduce virtual orbitals.

TODO check all quantities removed are negligible.

property ndummy

property dummy_mo

make_rdm1(ao_basis=False, *args, **kwargs)

make_rdm2(ao_basis=False, *args, **kwargs)

as_cisd(*args, **kwargs)

as_cisdtq(*args, **kwargs)

as_ccsd()

as_ccsdtq()

as_fci()

as_mp2()

as_unrestricted()

property c0

copy()

static from_pyscf(obj, **kwargs)

property nelec

property nfci

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

project(projector, inplace=False)

Apply one-body projector to the FCI wavefunction using pyscf. This is assumed to indicate a one-body

project_occ(projector, inplace=False)

Apply projector onto the occupied indices of all CI coefficient tensors. Note that projector is nocc x nocc.

Action of occupied projector can be written as P^{x}_{occ} = P_{ij}^{x}

restore(projector=None, inplace=False)

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.hf

vayesta.core.types.wf.hf.HF_WaveFunction(mo)

class vayesta.core.types.wf.hf.RHF_WaveFunction(mo, projector=None)

Bases: WaveFunction

make_rdm1(mo_coeff=None, mo_occ=None, ao_basis=True)

make_rdm2(mo_coeff=None, mo_occ=None, ao_basis=True)

as_restricted()

as_unrestricted()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.hf.UHF_WaveFunction(mo, projector=None)

Bases: RHF_WaveFunction

make_rdm1(mo_coeff=None, mo_occ=None, ao_basis=True)

make_rdm2(mo_coeff=None, mo_occ=None, ao_basis=True)

as_restricted()

as_unrestricted()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.mp2

vayesta.core.types.wf.mp2.MP2_WaveFunction(mo, t2, **kwargs)

class vayesta.core.types.wf.mp2.RMP2_WaveFunction(mo, t2, projector=None)

Bases: WaveFunction

make_rdm1(with_mf=True, ao_basis=False)

make_rdm2(with_dm1=True, ao_basis=False, approx_cumulant=True)

as_restricted()

as_unrestricted()

multiply(factor)

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=1.0)

as_ccsd()

as_fci()

copy()

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.mp2.UMP2_WaveFunction(mo, t2, projector=None)

Bases: RMP2_WaveFunction

property t2aa

property t2ab

property t2ba

property t2bb

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=1.0)

as_ccsd()

as_fci()

multiply(factor)

as_restricted()

as_unrestricted()

copy()

static from_pyscf(obj, **kwargs)

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.

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

vayesta.core.types.wf.project

Utility functions for projection of wave functions.

vayesta.core.types.wf.project.project_c1(c1, p)

vayesta.core.types.wf.project.project_c2(c2, p)

vayesta.core.types.wf.project.project_uc1(c1, p)

vayesta.core.types.wf.project.project_uc2(c2, p)

vayesta.core.types.wf.project.symmetrize_c2(c2, inplace=True)

vayesta.core.types.wf.project.symmetrize_uc2(c2, inplace=True)

vayesta.core.types.wf.project.transform_c1(c1, to, tv)

vayesta.core.types.wf.project.transform_c2(c2, to, tv, to2=None, tv2=None)

vayesta.core.types.wf.project.transform_uc1(c1, to, tv)

vayesta.core.types.wf.project.transform_uc2(c2, to, tv)

vayesta.core.types.wf.rdm

vayesta.core.types.wf.rdm.RDM_WaveFunction(mo, dm1, dm2, **kwargs)

class vayesta.core.types.wf.rdm.RRDM_WaveFunction(mo, dm1, dm2, projector=None)

Bases: WaveFunction

Spin-restricted dummy wavefunction type that stores the 1- and 2-RDMs. Allows interoperability with user-defined callback solvers which only return the 1- and 2-RDMs.

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

make_rdm2_non_cumulant(ao_basis=False)

copy()

project(projector, inplace)

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

restore()

as_unrestricted()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.rdm.URDM_WaveFunction(mo, dm1, dm2, projector=None)

Bases: RRDM_WaveFunction

Spin-unrestricted dummy wavefunction type that stores the 1- and 2-RDMs. Allows interoperability with user-defined callback solvers which only return the 1- and 2-RDMs.

property dm1a

property dm1b

property dm2aa

property dm2ab

property dm2ba

property dm2bb

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

make_rdm2_non_cumulant(ao_basis=False)

copy()

project(projector, inplace)

as_unrestricted()

static from_pyscf(obj, **kwargs)

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.

restore()

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

vayesta.core.types.wf.t_to_c

These expressions were obtained from https://doi.org/10.1063/1.4996044 for GHF, and then spin integrated to RHF and UHF expressions.

vayesta.core.types.wf.t_to_c.t1_uhf(c1)

vayesta.core.types.wf.t_to_c.t1_rhf(c1)

vayesta.core.types.wf.t_to_c.t2_uhf(t1, c2)

vayesta.core.types.wf.t_to_c.t2_rhf(t1, c2)

vayesta.core.types.wf.t_to_c.t3_uhf(t1, t2, c3)

vayesta.core.types.wf.t_to_c.t3_rhf(t1, t2, c3)

vayesta.core.types.wf.t_to_c.t4_uhf(t1, t2, t3, c4)

vayesta.core.types.wf.t_to_c.t4_rhf(t1, t2, t3, c4)

vayesta.core.types.wf.wf

class vayesta.core.types.wf.wf.WaveFunction(mo, projector=None)

Bases: object

property norb

property nocc

property nvir

property norba

property norbb

property nocca

property noccb

property nvira

property nvirb

property nelec

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

rotate_ov(*args, **kwargs)

rotate(*args, **kwargs)

static from_pyscf(obj, **kwargs)

Module contents

Package for wave function objects.

TODO: spin-off projections (delegation, inheritance?)

class vayesta.core.types.wf.WaveFunction(mo, projector=None)

Bases: object

property norb

property nocc

property nvir

property norba

property norbb

property nocca

property noccb

property nvira

property nvirb

property nelec

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

rotate_ov(*args, **kwargs)

rotate(*args, **kwargs)

static from_pyscf(obj, **kwargs)

vayesta.core.types.wf.HF_WaveFunction(mo)

class vayesta.core.types.wf.RHF_WaveFunction(mo, projector=None)

Bases: WaveFunction

make_rdm1(mo_coeff=None, mo_occ=None, ao_basis=True)

make_rdm2(mo_coeff=None, mo_occ=None, ao_basis=True)

as_restricted()

as_unrestricted()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.UHF_WaveFunction(mo, projector=None)

Bases: RHF_WaveFunction

make_rdm1(mo_coeff=None, mo_occ=None, ao_basis=True)

make_rdm2(mo_coeff=None, mo_occ=None, ao_basis=True)

as_restricted()

as_unrestricted()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.MP2_WaveFunction(mo, t2, **kwargs)

class vayesta.core.types.wf.RMP2_WaveFunction(mo, t2, projector=None)

Bases: WaveFunction

make_rdm1(with_mf=True, ao_basis=False)

make_rdm2(with_dm1=True, ao_basis=False, approx_cumulant=True)

as_restricted()

as_unrestricted()

multiply(factor)

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=1.0)

as_ccsd()

as_fci()

copy()

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.UMP2_WaveFunction(mo, t2, projector=None)

Bases: RMP2_WaveFunction

property t2aa

property t2ab

property t2ba

property t2bb

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=1.0)

as_ccsd()

as_fci()

multiply(factor)

as_restricted()

as_unrestricted()

copy()

static from_pyscf(obj, **kwargs)

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.

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

vayesta.core.types.wf.CISD_WaveFunction(mo, c0, c1, c2, **kwargs)

class vayesta.core.types.wf.RCISD_WaveFunction(mo, c0, c1, c2, projector=None)

Bases: WaveFunction

project(projector, inplace=False)

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

copy()

as_mp2()

as_cisd(c0=None)

as_ccsd()

get_cisdvec()

as_fci()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.UCISD_WaveFunction(mo, c0, c1, c2, projector=None)

Bases: RCISD_WaveFunction

property c1a

property c1b

property c2aa

property c2ab

property c2ba

property c2bb

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=None)

as_ccsd()

get_cisdvec()

as_fci()

copy()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.CCSD_WaveFunction(mo, t1, t2, **kwargs)

class vayesta.core.types.wf.RCCSD_WaveFunction(mo, t1, t2, l1=None, l2=None, projector=None)

Bases: WaveFunction

make_rdm1(t_as_lambda=False, with_mf=True, ao_basis=False)

make_rdm2(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=True)

make_rdm2_non_cumulant(t_as_lambda=False, ao_basis=False)

multiply(factor)

project(projector, inplace=False)

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

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

copy()

as_unrestricted()

as_mp2()

as_cisd(c0=1.0)

In intermediate normalization.

as_ccsd()

as_fci()

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(to, tv, inplace=False)

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.) –

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

class vayesta.core.types.wf.UCCSD_WaveFunction(mo, t1, t2, l1=None, l2=None, projector=None)

Bases: RCCSD_WaveFunction

property t1a

property t1b

property t2aa

property t2ab

property t2ba

property t2bb

property l1a

property l1b

property l2aa

property l2ab

property l2ba

property l2bb

make_rdm2_non_cumulant(t_as_lambda=False, ao_basis=False)

project(projector, inplace=False)

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

as_mp2()

as_cisd(c0=1.0)

In intermediate normalization.

as_fci()

multiply(factor)

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(to, tv, inplace=False)

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.) –

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype. Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype. Useful for communication via MPI.

as_ccsd()

as_unrestricted()

copy()

static from_pyscf(obj, **kwargs)

make_rdm1(t_as_lambda=False, with_mf=True, ao_basis=False)

make_rdm2(t_as_lambda=False, with_dm1=True, ao_basis=False, approx_cumulant=True)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

vayesta.core.types.wf.FCI_WaveFunction(mo, ci, **kwargs)

class vayesta.core.types.wf.RFCI_WaveFunction(mo, ci, projector=None)

Bases: WaveFunction

property nfci

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

project(projector, inplace=False)

Apply one-body projector to the FCI wavefunction using pyscf. This is assumed to indicate a one-body

project_occ(projector, inplace=False)

Apply projector onto the occupied indices of all CI coefficient tensors. Note that projector is nocc x nocc.

Action of occupied projector can be written as P^{x}_{occ} = P_{ij}^{x}

restore(projector=None, inplace=False)

property c0

copy()

as_unrestricted()

as_mp2()

as_cisd(c0=None)

as_cisdtq(c0=None)

as_ccsd()

as_ccsdtq()

as_fci()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.UFCI_WaveFunction(mo, ci, projector=None)

Bases: RFCI_WaveFunction

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

project_occ(projector, inplace=False)

Apply projector onto the occupied indices of all CI coefficient tensors. Note that projector is nocc x nocc.

Action of occupied projector can be written as P^{x}_{occ} = P_{ij}^{x}

as_cisd(c0=None)

as_cisdtq(c0=None)

as_ccsd()

as_ccsdtq()

as_fci()

as_mp2()

as_unrestricted()

property c0

copy()

static from_pyscf(obj, **kwargs)

property nelec

property nfci

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

project(projector, inplace=False)

Apply one-body projector to the FCI wavefunction using pyscf. This is assumed to indicate a one-body

restore(projector=None, inplace=False)

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.CISDTQ_WaveFunction(mo, *args, **kwargs)

class vayesta.core.types.wf.RCISDTQ_WaveFunction(mo, c0, c1, c2, c3, c4)

Bases: WaveFunction

as_ccsdtq()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.UCISDTQ_WaveFunction(mo, c0, c1, c2, c3, c4)

Bases: WaveFunction

as_ccsdtq()

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.CCSDTQ_WaveFunction(mo, *args, **kwargs)

class vayesta.core.types.wf.RCCSDTQ_WaveFunction(mo, t1, t2, t3, t4)

Bases: WaveFunction

as_ccsdtq()

as_ccsd()

as_cisd(c0=1.0)

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.UCCSDTQ_WaveFunction(mo, t1, t2, t3, t4)

Bases: RCCSDTQ_WaveFunction

as_ccsd()

as_ccsdtq()

as_cisd(c0=1.0)

static from_pyscf(obj, **kwargs)

make_rdm1(*args, **kwargs)

make_rdm2(*args, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

vayesta.core.types.wf.RDM_WaveFunction(mo, dm1, dm2, **kwargs)

class vayesta.core.types.wf.RRDM_WaveFunction(mo, dm1, dm2, projector=None)

Bases: WaveFunction

Spin-restricted dummy wavefunction type that stores the 1- and 2-RDMs. Allows interoperability with user-defined callback solvers which only return the 1- and 2-RDMs.

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

make_rdm2_non_cumulant(ao_basis=False)

copy()

project(projector, inplace)

pack(dtype=<class 'float'>)

Pack into a single array of data type dtype.

Useful for communication via MPI.

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.

restore()

as_unrestricted()

static from_pyscf(obj, **kwargs)

property nelec

property nocc

property nocca

property noccb

property norb

property norba

property norbb

property nvir

property nvira

property nvirb

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

class vayesta.core.types.wf.URDM_WaveFunction(mo, dm1, dm2, projector=None)

Bases: RRDM_WaveFunction

Spin-unrestricted dummy wavefunction type that stores the 1- and 2-RDMs. Allows interoperability with user-defined callback solvers which only return the 1- and 2-RDMs.

property dm1a

property dm1b

property dm2aa

property dm2ab

property dm2ba

property dm2bb

make_rdm1(ao_basis=False, with_mf=True)

make_rdm2(ao_basis=False, with_dm1=True, approx_cumulant=True)

make_rdm2_non_cumulant(ao_basis=False)

copy()

project(projector, inplace)

as_unrestricted()

static from_pyscf(obj, **kwargs)

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.

restore()

rotate(*args, **kwargs)

rotate_ov(*args, **kwargs)

classmethod unpack(packed)

Unpack from a single array of data type dtype.

Useful for communication via MPI.