JK

class psi4.core.JK

Bases: pybind11_builtins.pybind11_object

docstring

Methods Summary

C_add(self, arg0)
C_clear(self)
C_left_add(self, arg0)
C_right_add(self, arg0)
D(self)
J(self)
K(self)
basisset(self)
build(orbital_basis[, aux, jk_type, do_wK, …])	Constructs a Psi4 JK object from an input basis.
build_JK(*args, **kwargs)	Overloaded function.
compute(self)
finalize(self)
initialize(self)
memory_estimate(self)
name(self)
print_header(self)	docstring
set_cutoff(self, arg0)
set_do_J(self, arg0)
set_do_K(self, arg0)
set_do_wK(self, arg0)
set_memory(self, arg0)
set_omega(self, arg0)
set_omp_nthread(self, arg0)
set_print(self, arg0)
wK(self)

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]

basisset(self: psi4.core.JK) → psi4.core.BasisSet

static build(orbital_basis, aux=None, jk_type=None, do_wK=None, memory=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) – 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.
• jk_type (str, optional) – 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(*args, **kwargs)

Overloaded function.

1. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.JK
2. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet, arg2: bool, arg3: int) -> psi4.core.JK

compute(self: psi4.core.JK) → None

finalize(self: psi4.core.JK) → None

initialize(self: psi4.core.JK) → None

memory_estimate(self: psi4.core.JK) → int

name(self: psi4.core.JK) → str

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

set_print(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]

basisset(self: psi4.core.JK) → psi4.core.BasisSet

static build(orbital_basis, aux=None, jk_type=None, do_wK=None, memory=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) – 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.
• jk_type (str, optional) – 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(*args, **kwargs)

Overloaded function.

1. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.JK
2. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet, arg2: bool, arg3: int) -> psi4.core.JK

compute(self: psi4.core.JK) → None

finalize(self: psi4.core.JK) → None

initialize(self: psi4.core.JK) → None

memory_estimate(self: psi4.core.JK) → int

name(self: psi4.core.JK) → str

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

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

wK(self: psi4.core.JK) → List[psi4.core.Matrix]