Modules

This module contains the utility to use alias table lookup on lists, requiring to precompute biases but making the lookup O(1)

This module should contain the declaration of BLAS routines.

A module for representing different excitations.

spin-orbital-resolved GASCI-PCHB using the “fast weighted” scheme

Precomputed Heat Bath Implementation for GASCI. This modules implements the excitation generator GASCI PCHB either resolve in spin- or spatial- orbitals.

This module contains functions for GAS that are not bound to a specific GAS excitation generator.

*** BIASED EXCITATION GENERATION ROUTINES ******!

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 routine will take a HPHF nI, and find Iterations number of excitations of it.

A module for parsing input files.