This module implements the sampling of non-uniform probability
distributions that are constructed on the fly
using the cumulated distribution function method.
Precomputed Heat Bath Implementation for PropVecCI. This modules implements
the excitation generator PropVecCI PCHB either resolve in spin- or spatial-
orbitals.
WARNING The determinants created in this way are NOT* uniform.
Determinants of a certain excitation level are more likely to be generated than others.
The bias towards a given determinant is given by:
(NEl-ExcitLev) Choose (iExcitLevTest-ExcitLev)
This routine finds the size of the determinant space in terms, including all symmetry allowed determinants.
This is written to IUNIT. This is only available for molecular (i.e. abelian) systems with a maximum of eigth irreps.
This is done in a very crude way. Feel free to optimise it!
This module generalizes the “supergroup” concept of PropVec to arbitrary property vectors.
This allows more general constraints such as Löwdin’s perturbation theory via PQ space folding
or constraints that use e.g. the spin projection.
Precomputed Heat Bath Implementation for PropVecCI. This modules implements
the excitation generator PropVecCI PCHB either resolve in spin- or spatial-
orbitals.