besmarts.mechanics.hessians module¶

besmarts.mechanics.hessians

besmarts.mechanics.hessians.hessian_frequencies(mass, hess_mm, grad_mm, DL, ics, B, B2)[source]¶

besmarts.mechanics.hessians.hessian_project_onto_ics(csys, psys: physical_model, hess_qm, verbose=False, B=None, shm=None) → dict[source]¶

besmarts.mechanics.hessians.hessian_transform(mass, hess_mm, grad_mm, DL, ics, B, B2)[source]¶

besmarts.mechanics.hessians.project_gradient(B, gx, shm=None)[source]¶

besmarts.mechanics.hessians.project_ics(B, H)[source]¶

besmarts.mechanics.hessians.project_onto_ics_from_data(psys, fc_map)[source]¶

besmarts.mechanics.hessians.remove_tr(H)[source]¶: be lazy and just remove the first 6

besmarts.mechanics.hessians.subtract_projection(Bnb, H_qm_x, H_mm_x)[source]¶

besmarts.mechanics.hessians.transform(B)[source]¶: full inv G

besmarts.mechanics.hessians.transform_v2(B)[source]¶: just use diag of inv G

besmarts.mechanics.hessians.transform_v3(B)[source]¶: just use diag of G