vibeqc.AICCM2026DevBMP2Result¶

class vibeqc.AICCM2026DevBMP2Result(mesh, n_cyclic_cells, n_kpoints, n_occ, n_vir, n_aux, e_hf_per_cell, e_corr_per_cell, e_corr_ss_per_cell, e_corr_os_per_cell, e_total_per_cell, max_energy_imaginary_residual, momentum_conservation_error, aux_basis_name, hf_diagnostics, hf_result, backend='aiccm2026dev-b-ri-mp2')[source]¶

Bases: object

Canonical finite-torus RI-MP2 energy per primitive cell.

Parameters:

mesh (tuple[int, int, int])
n_cyclic_cells (int)
n_kpoints (int)
n_occ (int)
n_vir (int)
n_aux (int)
e_hf_per_cell (float)
e_corr_per_cell (float)
e_corr_ss_per_cell (float)
e_corr_os_per_cell (float)
e_total_per_cell (float)
max_energy_imaginary_residual (float)
momentum_conservation_error (float)
aux_basis_name (str)
hf_diagnostics (AICCM2026DevBDiagnostics)
hf_result (object)
backend (str)

__init__(mesh, n_cyclic_cells, n_kpoints, n_occ, n_vir, n_aux, e_hf_per_cell, e_corr_per_cell, e_corr_ss_per_cell, e_corr_os_per_cell, e_total_per_cell, max_energy_imaginary_residual, momentum_conservation_error, aux_basis_name, hf_diagnostics, hf_result, backend='aiccm2026dev-b-ri-mp2')¶

Parameters:

mesh (tuple[int, int, int])
n_cyclic_cells (int)
n_kpoints (int)
n_occ (int)
n_vir (int)
n_aux (int)
e_hf_per_cell (float)
e_corr_per_cell (float)
e_corr_ss_per_cell (float)
e_corr_os_per_cell (float)
e_total_per_cell (float)
max_energy_imaginary_residual (float)
momentum_conservation_error (float)
aux_basis_name (str)
hf_diagnostics (AICCM2026DevBDiagnostics)
hf_result (object)
backend (str)

Return type:

None

Methods

__init__(mesh, n_cyclic_cells, n_kpoints, ...)

Attributes

`backend`
`energy`	Total RI-MP2 energy per primitive cell in hartree.
`mesh`
`n_cyclic_cells`
`n_kpoints`
`n_occ`
`n_vir`
`n_aux`
`e_hf_per_cell`
`e_corr_per_cell`
`e_corr_ss_per_cell`
`e_corr_os_per_cell`
`e_total_per_cell`
`max_energy_imaginary_residual`
`momentum_conservation_error`
`aux_basis_name`
`hf_diagnostics`
`hf_result`

mesh: tuple[int, int, int]¶

n_cyclic_cells: int¶

n_kpoints: int¶

n_occ: int¶

n_vir: int¶

n_aux: int¶

e_hf_per_cell: float¶

e_corr_per_cell: float¶

e_corr_ss_per_cell: float¶

e_corr_os_per_cell: float¶

e_total_per_cell: float¶

max_energy_imaginary_residual: float¶

momentum_conservation_error: float¶

aux_basis_name: str¶

hf_diagnostics: AICCM2026DevBDiagnostics¶

hf_result: object¶

backend: str = 'aiccm2026dev-b-ri-mp2'¶

property energy: float¶: Total RI-MP2 energy per primitive cell in hartree.