psi4.core.JK

class psi4.core.JK

Bases: object

docstring

Methods Summary

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_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_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]