sanQCtuary/config_wizard_example.py at main · EBB2675/sanQCtuary · GitHub

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from sanqctuary.config_wizard import (
    FullCIGroup,
    HoleConstraint,
    ParticleConstraint,
    format_orca_casscf_block,
    generate_configurations,
)

# User-specified example:
# nel = 16, norb = 11, mult = 5
# core/hole group: orbitals 0-3 with exactly 1 hole (=> total occupancy 7)
# full CI group: orbitals 4-8 (no local constraints)
# fixed singly-occupied: orbitals 9 and 10 each with occupancy 1
hole_groups = [
    HoleConstraint(orbitals=(0, 1, 2, 3), exact_holes=1),
]
particle_constraints = [
    ParticleConstraint(orbitals=(9,), exact_particles=1),
    ParticleConstraint(orbitals=(10,), exact_particles=1),
]
full_ci_groups = [
    FullCIGroup(orbitals=(4, 5, 6, 7, 8)),
]

configs = generate_configurations(
    nel=16,
    norb=11,
    mult=1,
    hole_constraints=hole_groups,
    particle_constraints=particle_constraints,
    full_ci_groups=full_ci_groups,
)

total = len(configs)
print(f"Generated {total} configurations. ORCA block:\n")
block = format_orca_casscf_block(configs, nel=16, norb=11, mult=1)
print(block)
print(f"\nTotal configurations: {total}")

# Sanity: hole count distribution for the core group and fixed occupancy check for the last two orbitals.
core = hole_groups[0]
core_counts: dict[int, int] = {}
fixed_ok = 0
for cfg in configs:
    holes = 2 * len(core.orbitals) - sum(cfg[i] for i in core.orbitals)
    core_counts[holes] = core_counts.get(holes, 0) + 1
    if cfg[9] == 1 and cfg[10] == 1:
        fixed_ok += 1
print(f"Hole count distribution for core orbitals {core.orbitals}: {core_counts}")
print(f"Configs with orbitals 9 and 10 fixed to 1: {fixed_ok} (should equal total)")