vibeqc.AICCM2026DevBDLPNOCCSDResult¶

class vibeqc.AICCM2026DevBDLPNOCCSDResult(mesh, n_cyclic_cells, e_hf_per_cell, e_corr_per_cell, e_t_per_cell, e_total_per_cell, n_pairs, n_pairs_screened, n_iter, converged, t1_norm, localization, with_triples, triples_mode, cderi_imaginary_residual, cderi_symmetry_residual, matrix_imaginary_residual, localization_result, local_correlation_space, solver_result, hf_result, backend)[source]¶

Bases: object

Local-PNO CCSD or CCSD(T) result on the B finite torus.

Parameters:

mesh (tuple[int, int, int])
n_cyclic_cells (int)
e_hf_per_cell (float)
e_corr_per_cell (float)
e_t_per_cell (float)
e_total_per_cell (float)
n_pairs (int)
n_pairs_screened (int)
n_iter (int)
converged (bool)
t1_norm (float)
localization (str)
with_triples (bool)
triples_mode (str)
cderi_imaginary_residual (float)
cderi_symmetry_residual (float)
matrix_imaginary_residual (float)
localization_result (object | None)
local_correlation_space (AICCM2026DevBLocalCorrelationSpace | None)
solver_result (object)
hf_result (object)
backend (str)

__init__(mesh, n_cyclic_cells, e_hf_per_cell, e_corr_per_cell, e_t_per_cell, e_total_per_cell, n_pairs, n_pairs_screened, n_iter, converged, t1_norm, localization, with_triples, triples_mode, cderi_imaginary_residual, cderi_symmetry_residual, matrix_imaginary_residual, localization_result, local_correlation_space, solver_result, hf_result, backend)¶

Parameters:

mesh (tuple[int, int, int])
n_cyclic_cells (int)
e_hf_per_cell (float)
e_corr_per_cell (float)
e_t_per_cell (float)
e_total_per_cell (float)
n_pairs (int)
n_pairs_screened (int)
n_iter (int)
converged (bool)
t1_norm (float)
localization (str)
with_triples (bool)
triples_mode (str)
cderi_imaginary_residual (float)
cderi_symmetry_residual (float)
matrix_imaginary_residual (float)
localization_result (object | None)
local_correlation_space (AICCM2026DevBLocalCorrelationSpace | None)
solver_result (object)
hf_result (object)
backend (str)

Return type:

None

Methods

__init__(mesh, n_cyclic_cells, ...)

Attributes

`energy`	Total local-PNO CC energy per primitive cell in hartree.
`mesh`
`n_cyclic_cells`
`e_hf_per_cell`
`e_corr_per_cell`
`e_t_per_cell`
`e_total_per_cell`
`n_pairs`
`n_pairs_screened`
`n_iter`
`converged`
`t1_norm`
`localization`
`with_triples`
`triples_mode`
`cderi_imaginary_residual`
`cderi_symmetry_residual`
`matrix_imaginary_residual`
`localization_result`
`local_correlation_space`
`solver_result`
`hf_result`
`backend`

mesh: tuple[int, int, int]¶

n_cyclic_cells: int¶

e_hf_per_cell: float¶

e_corr_per_cell: float¶

e_t_per_cell: float¶

e_total_per_cell: float¶

n_pairs: int¶

n_pairs_screened: int¶

n_iter: int¶

converged: bool¶

t1_norm: float¶

localization: str¶

with_triples: bool¶

triples_mode: str¶

cderi_imaginary_residual: float¶

cderi_symmetry_residual: float¶

matrix_imaginary_residual: float¶

localization_result: object | None¶

local_correlation_space: AICCM2026DevBLocalCorrelationSpace | None¶

solver_result: object¶

hf_result: object¶

backend: str¶

property energy: float¶: Total local-PNO CC energy per primitive cell in hartree.