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_early_screening(self)

Use severe screening techniques? Useful in early SCF iterations.

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_early_screening(self, early_screening)

Use severe screening techniques? Useful in early SCF iterations.

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.

  1. 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_early_screening(self: psi4.core.JK) bool

Use severe screening techniques? Useful in early SCF iterations.

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_early_screening(self: psi4.core.JK, early_screening: bool) None

Use severe screening techniques? Useful in early SCF iterations.

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]