JK

class psi4.core.JK

Bases: object

docstring

Methods Summary

C_add((self: psi4.core.JK, …)
C_clear((self: psi4.core.JK) -> None)
C_left_add((self: psi4.core.JK, …)
C_right_add((self: psi4.core.JK, …)
D((self: psi4.core.JK) -> List[psi4.core.Matrix])
J((self: psi4.core.JK) -> List[psi4.core.Matrix])
K((self: psi4.core.JK) -> List[psi4.core.Matrix])
build(orbital_basis[, aux, jk_type]) Constructs a Psi4 JK object from an input basis.
build_JK((arg0: psi4.core.BasisSet, …)
compute((self: psi4.core.JK) -> None)
finalize((self: psi4.core.JK) -> None)
initialize((self: psi4.core.JK) -> None)
print_header((self: psi4.core.JK) -> None) docstring
set_cutoff((self: psi4.core.JK, …)
set_do_J((self: psi4.core.JK, …)
set_do_K((self: psi4.core.JK, …)
set_do_wK((self: psi4.core.JK, …)
set_memory((self: psi4.core.JK, …)
set_omega((self: psi4.core.JK, …)
set_omp_nthread((self: psi4.core.JK, …)
wK(…)

Methods Documentation

C_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_clear(self: psi4.core.JK) → None
C_left_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_right_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
D(self: psi4.core.JK) → List[psi4.core.Matrix]
J(self: psi4.core.JK) → List[psi4.core.Matrix]
K(self: psi4.core.JK) → List[psi4.core.Matrix]
static build(orbital_basis, aux=None, jk_type=None)

Constructs a Psi4 JK object from an input basis.

Parameters:
  • orbital_basis (BasisSet) – Orbital basis to use in the JK object.
  • aux (BasisSet) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
  • type (str) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.
Returns:

Uninitialized JK object.

Return type:

JK

Example

jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

jk.C_left_add(matirx) jk.compute() jk.C_clear()

build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) → psi4.core.JK
compute(self: psi4.core.JK) → None
finalize(self: psi4.core.JK) → None
initialize(self: psi4.core.JK) → None
print_header(self: psi4.core.JK) → None

docstring

set_cutoff(self: psi4.core.JK, arg0: float) → None
set_do_J(self: psi4.core.JK, arg0: bool) → None
set_do_K(self: psi4.core.JK, arg0: bool) → None
set_do_wK(self: psi4.core.JK, arg0: bool) → None
set_memory(self: psi4.core.JK, arg0: int) → None
set_omega(self: psi4.core.JK, arg0: float) → None
set_omp_nthread(self: psi4.core.JK, arg0: int) → None
wK(self: psi4.core.JK) → List[psi4.core.Matrix]
C_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_clear(self: psi4.core.JK) → None
C_left_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
C_right_add(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
D(self: psi4.core.JK) → List[psi4.core.Matrix]
J(self: psi4.core.JK) → List[psi4.core.Matrix]
K(self: psi4.core.JK) → List[psi4.core.Matrix]
static build(orbital_basis, aux=None, jk_type=None)

Constructs a Psi4 JK object from an input basis.

Parameters:
  • orbital_basis (BasisSet) – Orbital basis to use in the JK object.
  • aux (BasisSet) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
  • type (str) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.
Returns:

Uninitialized JK object.

Return type:

JK

Example

jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

jk.C_left_add(matirx) jk.compute() jk.C_clear()

build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) → psi4.core.JK
compute(self: psi4.core.JK) → None
finalize(self: psi4.core.JK) → None
initialize(self: psi4.core.JK) → None
print_header(self: psi4.core.JK) → None

docstring

set_cutoff(self: psi4.core.JK, arg0: float) → None
set_do_J(self: psi4.core.JK, arg0: bool) → None
set_do_K(self: psi4.core.JK, arg0: bool) → None
set_do_wK(self: psi4.core.JK, arg0: bool) → None
set_memory(self: psi4.core.JK, arg0: int) → None
set_omega(self: psi4.core.JK, arg0: float) → None
set_omp_nthread(self: psi4.core.JK, arg0: int) → None
wK(self: psi4.core.JK) → List[psi4.core.Matrix]