matscipy.calculators.mcfm.mcfm_parallel package
Modules
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matscipy.calculators.mcfm.mcfm_parallel_control module
- matscipy.calculators.mcfm.mcfm_parallel.mcfm_parallel_control.get_cluster_data(atoms=None, clusterData=None, mcfm_pot=None)
Obtain a list of cluster data with calculations being done in parallel
- Parameters:
atoms (ase.Atoms) – atoms object representing the structure
clusterData (list) – List of empty objects to be filled with clusterData instances
mcfm_pot (matscipy.calculators.mcfm.MultiClusterForceMixing) – qmmm potential
matscipy.calculators.mcfm.mcfm_parallel_worker module
- 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