psi4.core.JK¶
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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
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C_clear
(self: psi4.core.JK) → None¶
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C_left_add
(self: psi4.core.JK, arg0: psi4.core.Matrix) → None¶
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C_right_add
(self: psi4.core.JK, arg0: psi4.core.Matrix) → None¶
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D
(self: psi4.core.JK) → List[psi4.core.Matrix]¶
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J
(self: psi4.core.JK) → List[psi4.core.Matrix]¶
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K
(self: psi4.core.JK) → List[psi4.core.Matrix]¶
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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: 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()
...
- orbital_basis (
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build_JK
(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) → psi4.core.JK¶
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compute
(self: psi4.core.JK) → None¶
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finalize
(self: psi4.core.JK) → None¶
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initialize
(self: psi4.core.JK) → None¶
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print_header
(self: psi4.core.JK) → None¶ docstring
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set_cutoff
(self: psi4.core.JK, arg0: float) → None¶
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set_do_J
(self: psi4.core.JK, arg0: bool) → None¶
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set_do_K
(self: psi4.core.JK, arg0: bool) → None¶
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set_do_wK
(self: psi4.core.JK, arg0: bool) → None¶
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set_memory
(self: psi4.core.JK, arg0: int) → None¶
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set_omega
(self: psi4.core.JK, arg0: float) → None¶
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set_omp_nthread
(self: psi4.core.JK, arg0: int) → None¶
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wK
(self: psi4.core.JK) → List[psi4.core.Matrix]¶
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C_clear
(self: psi4.core.JK) → None
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C_left_add
(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
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C_right_add
(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
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D
(self: psi4.core.JK) → List[psi4.core.Matrix]
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J
(self: psi4.core.JK) → List[psi4.core.Matrix]
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K
(self: psi4.core.JK) → List[psi4.core.Matrix]
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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: 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()
...
- orbital_basis (
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build_JK
(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) → psi4.core.JK
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compute
(self: psi4.core.JK) → None
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finalize
(self: psi4.core.JK) → None
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initialize
(self: psi4.core.JK) → None
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print_header
(self: psi4.core.JK) → None docstring
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set_cutoff
(self: psi4.core.JK, arg0: float) → None
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set_do_J
(self: psi4.core.JK, arg0: bool) → None
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set_do_K
(self: psi4.core.JK, arg0: bool) → None
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set_do_wK
(self: psi4.core.JK, arg0: bool) → None
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set_memory
(self: psi4.core.JK, arg0: int) → None
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set_omega
(self: psi4.core.JK, arg0: float) → None
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set_omp_nthread
(self: psi4.core.JK, arg0: int) → None
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wK
(self: psi4.core.JK) → List[psi4.core.Matrix]
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