JK

class psi4.core.JK

Bases: 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)
computed_shells_per_iter(*args, **kwargs)	Overloaded function.
finalize(self)
get_omega(self)	Dampening term for range separated DFT
get_omega_alpha(self)	Weight for HF exchange term in range-separated DFT
get_omega_beta(self)	Weight for dampened exchange term in range-separated DFT
get_wcombine(self)	wcombine
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, omega)	Dampening term for range separated DFT
set_omega_alpha(self, alpha)	Weight for HF exchange term in range-separated DFT
set_omega_beta(self, beta)	Weight for dampened exchange term in range-separated DFT
set_omp_nthread(self, arg0)
set_print(self, arg0)
set_wcombine(self, wcombine)	Are Exchange terms in one Matrix
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 (Optional[BasisSet]) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the corresponding JKFIT basis to the passed in orbital_basis.

• jk_type (Optional[str]) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current SCF_TYPE option.

• do_wK (Optional[bool]) – Set up JK to do omega K tasks. Set do_wK and memory together to activate either.

• memory (Optional[int]) – Memory in doubles to use for JK. Set do_wK and memory together to activate either.

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()
>>> ...

static 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

computed_shells_per_iter(*args, **kwargs)

Overloaded function.

1. computed_shells_per_iter(self: psi4.core.JK) -> Dict[str, List[int]]

Array containing the number of ERI shell n-lets (triplets, quartets) computed (not screened out) during each compute call.

2. computed_shells_per_iter(self: psi4.core.JK, arg0: str) -> List[int]

Array containing the number of ERI shell n-lets (triplets, quartets) computed (not screened out) during each compute call.

finalize(self: psi4.core.JK) → None

get_omega(self: psi4.core.JK) → float

Dampening term for range separated DFT

get_omega_alpha(self: psi4.core.JK) → float

Weight for HF exchange term in range-separated DFT

get_omega_beta(self: psi4.core.JK) → float

Weight for dampened exchange term in range-separated DFT

get_wcombine(self: psi4.core.JK) → bool

wcombine

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, omega: float) → None

Dampening term for range separated DFT

set_omega_alpha(self: psi4.core.JK, alpha: float) → None

Weight for HF exchange term in range-separated DFT

set_omega_beta(self: psi4.core.JK, beta: float) → None

Weight for dampened exchange term in range-separated DFT

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

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

set_wcombine(self: psi4.core.JK, wcombine: bool) → None

Are Exchange terms in one Matrix

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