oqp.analysis.gto_grid

Self-contained Cartesian-GTO evaluator for OQP basis sets.

Builds AO values on arbitrary points from the basis exposed by
``mol.data.get_basis()``, using OQP's normalization/ordering convention
(verified by reproducing OQP's overlap matrix ``OQP::SM`` to ~1e-6 with an
analytic McMurchie-Davidson overlap, and on a grid to <=1e-3).

Convention (from the OQP molden writer):
  * shells store OQP-internal contraction coefficients; the molden/standard
    normalized-primitive coefficient is ``d = coef * NORMS[L] * (2a)^-(L/2+3/4)``.
  * Cartesian component order: L=0 [s]; L=1 [x,y,z]; L=2 [xx,yy,zz,xy,xz,yz];
    L=3 [xxx,yyy,zzz,xyy,xxy,xxz,xzz,yzz,yyz,xyz].

Classes

AOBasis

Functions

make_box_grid(coords[, padding, spacing])

Module Contents

class AOBasis(mol)

coords

nbf

shells = []

ao_index = []

ao_atom = []

eval_orbitals(mo_coeff_ao, points)

Evaluate orbitals (columns of ``mo_coeff_ao``, AO basis) on points.

eval_ao(points)

Evaluate all AOs on ``points`` (npts, 3) in Bohr -> (npts, nbf).

overlap_analytic()

Analytic AO overlap matrix in OQP ordering/normalization.

make_box_grid(coords, padding=5.0, spacing=0.15)

Regular Cartesian grid around ``coords`` (Bohr). Returns
(origin, (nx,ny,nz), (dx,dy,dz), points[N,3]) in Bohr.