IntegralTransform

class psi4.core.IntegralTransform

Bases: 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)

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_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]
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_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: 2>) 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