import dataclasses
from typing import Callable
import numpy as np
from vayesta.core.types import CISD_WaveFunction, CCSD_WaveFunction, FCI_WaveFunction, RDM_WaveFunction
from vayesta.solver.solver import ClusterSolver
[docs]class CallbackSolver(ClusterSolver):
[docs] @dataclasses.dataclass
class Options(ClusterSolver.Options):
# Need to specify a type for this to work
callback: int = None
[docs] def kernel(self, *args, **kwargs):
mf_clus, frozen = self.hamil.to_pyscf_mf(allow_dummy_orbs=True, allow_df=True)
results = self.opts.callback(mf_clus)
# Build appropriate wavefunction object
if 'civec' in results:
self.log.info("FCI WaveFunction found in callback results.")
wf = FCI_WaveFunction(self.hamil.mo, results['civec'])
elif 't1' in results and 't2' in results:
self.log.info("CCSD WaveFunction found in callback results.")
t1, t2 = results['t1'], results['t2']
if 'l1' in results and 'l2' in results:
l1, l2 = results['l1'], results['l2']
else:
l1, l2 = None, None
wf = CCSD_WaveFunction(self.hamil.mo, t1, t2, l1=l1, l2=l2)
elif 'c0' in results and 'c1' in results and 'c2' in results:
self.log.info("CISD WaveFunction found in callback results.")
c0, c1, c2 = results['c0'], results['c1'], results['c2']
wf = CISD_WaveFunction(self.hamil.mo, c0, c1, c2)
elif 'dm1' in results and 'dm2' in results:
self.log.info("RDM WaveFunction found in callback results.")
dm1, dm2 = results['dm1'], results['dm2']
wf = RDM_WaveFunction(self.hamil.mo, dm1, dm2)
else:
self.log.warn("No wavefunction results returned by callback!")
if 'hole_moments' in results:
self.log.info("Hole moments found in callback results.")
self.hole_moments = results['hole_moments']
if 'particle_moments' in results:
self.log.info("Particle moments found in callback results.")
self.particle_moments = results['particle_moments']
results['wf'] = wf
self.wf = wf
self.callback_results = results