IntegralTransform¶

class psi4.core.IntegralTransform¶

Bases: pybind11_builtins.pybind11_object

IntegralTransform transforms one- and two-electron integrals within general spaces

Methods Summary

`DPD_ID`(args, *kwargs)	Overloaded function.
`alpha_corr_to_pitzer`(self)
`backtransform_density`(self)
`backtransform_tpdm_restricted`(self)
`backtransform_tpdm_unrestricted`(self)
`beta_corr_to_pitzer`(self)
`compute_fock_like_matrices`(self, Hcore, Cmats)
`generate_oei`(self)	docstring
`get_dpd_id`(self)
`get_frozen_core_energy`(self)
`get_keep_dpd_so_ints`(self)
`get_keep_ht_ints`(self)
`get_keep_iwl_so_ints`(self)
`get_memory`(self)
`get_print`(self)
`get_psio`(self)
`get_tei_already_presorted`(self)
`initialize`(self)	Initialize an IntegralTransform
`nirrep`(self)
`presort_so_tei`(self)	docstring
`print_dpd_lookup`(self)
`reset_so_int`(self)
`set_aa_int_name`(self, arg0)
`set_ab_int_name`(self, arg0)
`set_bb_int_name`(self, arg0)
`set_dpd_id`(self, arg0)
`set_dpd_int_file`(self, arg0)
`set_keep_dpd_so_ints`(self, arg0)
`set_keep_ht_ints`(self, arg0)
`set_keep_iwl_so_ints`(self, arg0)
`set_memory`(self, arg0)
`set_orbitals`(self, arg0)
`set_print`(self, arg0)
`set_psio`(self, arg0)
`set_so_tei_file`(self, arg0)
`set_tei_already_presorted`(self, arg0)
`set_tpdm_already_presorted`(self, arg0)
`set_write_dpd_so_tpdm`(self, arg0)
`transform_oei`(self, s1, s2, labels)	Transform one-electron integrals
`transform_tei`(self, s1, s2, s3, s4, half_trans)	Transform two-electron integrals
`transform_tei_first_half`(self, s1, s2)	First half-transform two-electron integrals
`transform_tei_second_half`(self, s1, s2, s3, s4)	Second half-transform two-electron integrals
`update_orbitals`(self)	docstring

Methods Documentation

DPD_ID(*args, **kwargs)¶

Overloaded function.

DPD_ID(self: psi4.core.IntegralTransform, c: str) -> int

docstring

DPD_ID(self: psi4.core.IntegralTransform, str: str) -> int

docstring

DPD_ID(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, spin: psi4.core.IntegralTransform.SpinType, pack: bool) -> int

docstring

alpha_corr_to_pitzer(self: psi4.core.IntegralTransform) → int¶

backtransform_density(self: psi4.core.IntegralTransform) → None¶

backtransform_tpdm_restricted(self: psi4.core.IntegralTransform) → None¶

backtransform_tpdm_unrestricted(self: psi4.core.IntegralTransform) → None¶

beta_corr_to_pitzer(self: psi4.core.IntegralTransform) → int¶

compute_fock_like_matrices(self: psi4.core.IntegralTransform, Hcore: psi4.core.Matrix, Cmats: List[psi4.core.Matrix]) → List[psi4.core.Matrix]¶

generate_oei(self: psi4.core.IntegralTransform) → None¶: docstring

get_dpd_id(self: psi4.core.IntegralTransform) → int¶

get_frozen_core_energy(self: psi4.core.IntegralTransform) → float¶

get_keep_dpd_so_ints(self: psi4.core.IntegralTransform) → bool¶

get_keep_ht_ints(self: psi4.core.IntegralTransform) → bool¶

get_keep_iwl_so_ints(self: psi4.core.IntegralTransform) → bool¶

get_memory(self: psi4.core.IntegralTransform) → int¶

get_print(self: psi4.core.IntegralTransform) → int¶

get_psio(self: psi4.core.IntegralTransform) → psi4.core.IO¶

get_tei_already_presorted(self: psi4.core.IntegralTransform) → bool¶

initialize(self: psi4.core.IntegralTransform) → None¶: Initialize an IntegralTransform

nirrep(self: psi4.core.IntegralTransform) → int¶

presort_so_tei(self: psi4.core.IntegralTransform) → None¶: docstring

print_dpd_lookup(self: psi4.core.IntegralTransform) → None¶

reset_so_int(self: psi4.core.IntegralTransform) → None¶

set_aa_int_name(self: psi4.core.IntegralTransform, arg0: str) → None¶

set_ab_int_name(self: psi4.core.IntegralTransform, arg0: str) → None¶

set_bb_int_name(self: psi4.core.IntegralTransform, arg0: str) → None¶

set_dpd_id(self: psi4.core.IntegralTransform, arg0: int) → None¶

set_dpd_int_file(self: psi4.core.IntegralTransform, arg0: int) → None¶

set_keep_dpd_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None¶

set_keep_ht_ints(self: psi4.core.IntegralTransform, arg0: bool) → None¶

set_keep_iwl_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None¶

set_memory(self: psi4.core.IntegralTransform, arg0: int) → None¶

set_orbitals(self: psi4.core.IntegralTransform, arg0: psi4.core.Matrix) → None¶

set_print(self: psi4.core.IntegralTransform, arg0: int) → None¶

set_psio(self: psi4.core.IntegralTransform, arg0: psi4.core.IO) → None¶

set_so_tei_file(self: psi4.core.IntegralTransform, arg0: int) → None¶

set_tei_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None¶

set_tpdm_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None¶

set_write_dpd_so_tpdm(self: psi4.core.IntegralTransform, arg0: bool) → None¶

transform_oei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, labels: List[str[4]]) → None¶: Transform one-electron integrals

transform_tei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace, half_trans: psi4.core.IntegralTransform.HalfTrans=HalfTrans.MakeAndNuke) → None¶: Transform two-electron integrals

transform_tei_first_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace) → None¶: First half-transform two-electron integrals

transform_tei_second_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace) → None¶: Second half-transform two-electron integrals

update_orbitals(self: psi4.core.IntegralTransform) → None¶: docstring

DPD_ID(*args, **kwargs)

Overloaded function.

DPD_ID(self: psi4.core.IntegralTransform, c: str) -> int

docstring

DPD_ID(self: psi4.core.IntegralTransform, str: str) -> int

docstring

DPD_ID(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, spin: psi4.core.IntegralTransform.SpinType, pack: bool) -> int

docstring

class FrozenOrbitals¶

Bases: pybind11_builtins.pybind11_object

None = FrozenOrbitals.None¶

OccAndVir = FrozenOrbitals.OccAndVir¶

OccOnly = FrozenOrbitals.OccOnly¶

VirOnly = FrozenOrbitals.VirOnly¶

class HalfTrans¶

Bases: pybind11_builtins.pybind11_object

MakeAndKeep = HalfTrans.MakeAndKeep¶

MakeAndNuke = HalfTrans.MakeAndNuke¶

ReadAndKeep = HalfTrans.ReadAndKeep¶

ReadAndNuke = HalfTrans.ReadAndNuke¶

class MOOrdering¶

Bases: pybind11_builtins.pybind11_object

PitzerOrder = MOOrdering.PitzerOrder¶

QTOrder = MOOrdering.QTOrder¶

class OutputType¶

Bases: pybind11_builtins.pybind11_object

DPDOnly = OutputType.DPDOnly¶

IWLAndDPD = OutputType.IWLAndDPD¶

IWLOnly = OutputType.IWLOnly¶

class SpinType¶

Bases: pybind11_builtins.pybind11_object

Alpha = SpinType.Alpha¶

Beta = SpinType.Beta¶

class TransformationType¶

Bases: pybind11_builtins.pybind11_object

Restricted = TransformationType.Restricted¶

SemiCanonical = TransformationType.SemiCanonical¶

Unrestricted = TransformationType.Unrestricted¶

alpha_corr_to_pitzer(self: psi4.core.IntegralTransform) → int

backtransform_density(self: psi4.core.IntegralTransform) → None

backtransform_tpdm_restricted(self: psi4.core.IntegralTransform) → None

backtransform_tpdm_unrestricted(self: psi4.core.IntegralTransform) → None

beta_corr_to_pitzer(self: psi4.core.IntegralTransform) → int

compute_fock_like_matrices(self: psi4.core.IntegralTransform, Hcore: psi4.core.Matrix, Cmats: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

generate_oei(self: psi4.core.IntegralTransform) → None: docstring

get_dpd_id(self: psi4.core.IntegralTransform) → int

get_frozen_core_energy(self: psi4.core.IntegralTransform) → float

get_keep_dpd_so_ints(self: psi4.core.IntegralTransform) → bool

get_keep_ht_ints(self: psi4.core.IntegralTransform) → bool

get_keep_iwl_so_ints(self: psi4.core.IntegralTransform) → bool

get_memory(self: psi4.core.IntegralTransform) → int

get_print(self: psi4.core.IntegralTransform) → int

get_psio(self: psi4.core.IntegralTransform) → psi4.core.IO

get_tei_already_presorted(self: psi4.core.IntegralTransform) → bool

initialize(self: psi4.core.IntegralTransform) → None: Initialize an IntegralTransform

nirrep(self: psi4.core.IntegralTransform) → int

presort_so_tei(self: psi4.core.IntegralTransform) → None: docstring

print_dpd_lookup(self: psi4.core.IntegralTransform) → None

reset_so_int(self: psi4.core.IntegralTransform) → None

set_aa_int_name(self: psi4.core.IntegralTransform, arg0: str) → None

set_ab_int_name(self: psi4.core.IntegralTransform, arg0: str) → None

set_bb_int_name(self: psi4.core.IntegralTransform, arg0: str) → None

set_dpd_id(self: psi4.core.IntegralTransform, arg0: int) → None

set_dpd_int_file(self: psi4.core.IntegralTransform, arg0: int) → None

set_keep_dpd_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None

set_keep_ht_ints(self: psi4.core.IntegralTransform, arg0: bool) → None

set_keep_iwl_so_ints(self: psi4.core.IntegralTransform, arg0: bool) → None

set_memory(self: psi4.core.IntegralTransform, arg0: int) → None

set_orbitals(self: psi4.core.IntegralTransform, arg0: psi4.core.Matrix) → None

set_print(self: psi4.core.IntegralTransform, arg0: int) → None

set_psio(self: psi4.core.IntegralTransform, arg0: psi4.core.IO) → None

set_so_tei_file(self: psi4.core.IntegralTransform, arg0: int) → None

set_tei_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None

set_tpdm_already_presorted(self: psi4.core.IntegralTransform, arg0: bool) → None

set_write_dpd_so_tpdm(self: psi4.core.IntegralTransform, arg0: bool) → None

transform_oei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, labels: List[str[4]]) → None: Transform one-electron integrals

transform_tei(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace, half_trans: psi4.core.IntegralTransform.HalfTrans=HalfTrans.MakeAndNuke) → None: Transform two-electron integrals

transform_tei_first_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace) → None: First half-transform two-electron integrals

transform_tei_second_half(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace) → None: Second half-transform two-electron integrals

update_orbitals(self: psi4.core.IntegralTransform) → None: docstring