oqp.export.cubegen

Gaussian .cube export for MRSF orbitals and excited-state densities.

Uses the self-contained GTO evaluator (``oqp.analysis.gto_grid``).  Density
cubes store rho(r) = sum_uv D_uv chi_u(r) chi_v(r); orbital cubes store the
amplitude phi(r).  Grid integrals are validated against analytic traces:
state density -> N, transition density -> 0, attachment/detachment ->
n_promoted, |orbital|^2 -> 1.

Classes

Module Contents

class CubeExporter(states, ao=None, padding=5.0, spacing=0.15)

st

ao

Z

coords

dV = 0.003375

integrate_density(D_ao, spacing=None, padding=5.0)

integrate_orbital_sq(c_ao, spacing=None, padding=5.0)

mo_cube(path, mo_index, spin='alpha')

state_density_cube(path, n)

transition_density_cube(path, i, j)

attachment_detachment_cubes(path_attach, path_detach, ad)

nto_cube(path, c_ao, label)