matscipy.calculators.mcfm.mcfm_parallel.mcfm_parallel_worker

Functions

worker_populate_cluster_data(rank, size[, ...])

Function to calcuate total energy with TB
matscipy.calculators.mcfm.mcfm_parallel.mcfm_parallel_worker.worker_populate_cluster_data(rank, size, nProcLocal=None, atomic_cluster=None, clusterIndexes=None, nAtoms=None, qmCalculator=None, sharedList=None, debug_qm_calculator=False)

Function to calcuate total energy with TB

Parameters:

  • rank (int) – process number

  • size (int) – total number of processes

  • nProcLocal (int) – number of CPUS to be used for this calculation

  • atomic_cluster (ASE.atoms) – Stucture on which ot perform the evaluation

  • clusterIndexes (np.array) – list with indexes of different cluster atoms

  • nAtoms (int) – number of atoms in the cluster

  • qmCalculator (ASE.calculator) – calculator to be used for the evaluation

  • sharedList (list) – mp shared list used ot store output data

  • debug_qm_calculator (bool) – run the simulation in debug mode