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.

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

docstring

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

docstring

  1. 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.

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

docstring

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

docstring

  1. 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
name

handle) -> str

Type:(self
class HalfTrans

Bases: pybind11_builtins.pybind11_object

MakeAndKeep = HalfTrans.MakeAndKeep
MakeAndNuke = HalfTrans.MakeAndNuke
ReadAndKeep = HalfTrans.ReadAndKeep
ReadAndNuke = HalfTrans.ReadAndNuke
name

handle) -> str

Type:(self
class MOOrdering

Bases: pybind11_builtins.pybind11_object

PitzerOrder = MOOrdering.PitzerOrder
QTOrder = MOOrdering.QTOrder
name

handle) -> str

Type:(self
class OutputType

Bases: pybind11_builtins.pybind11_object

DPDOnly = OutputType.DPDOnly
IWLAndDPD = OutputType.IWLAndDPD
IWLOnly = OutputType.IWLOnly
name

handle) -> str

Type:(self
class SpinType

Bases: pybind11_builtins.pybind11_object

Alpha = SpinType.Alpha
Beta = SpinType.Beta
name

handle) -> str

Type:(self
class TransformationType

Bases: pybind11_builtins.pybind11_object

Restricted = TransformationType.Restricted
SemiCanonical = TransformationType.SemiCanonical
Unrestricted = TransformationType.Unrestricted
name

handle) -> str

Type:(self
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