PotentialCaller

Takes a pointer to a C++ potential calls this potential on a set of geometries / atoms / whatever

Properties and Methods

load_lib: method
reload: method
PoolPotential: type

__init__(self, potential, *ignore, bad_walker_file='bad_walkers.txt', mpi_manager=None, raw_array_potential=None, vectorized_potential=False, error_value=10000000000.0, fortran_potential=False, transpose_call=None, debug_print=False): 

@property
lib(self): 

• :returns: module

  No description…

call_single(self, walker, atoms, extra_bools=(), extra_ints=(), extra_floats=()): 

• walker: np.ndarray

  No description…

• atoms: List[str]

  No description…

• :returns: _

  No description…

@property
mpi_manager(self): 

clean_up(self): 

call_multiple(self, walker, atoms, extra_bools=(), extra_ints=(), extra_floats=()): 

• walker: np.ndarray

  No description…

• atoms: List[str]

  No description…

• :returns: _

  No description…

__call__(self, walkers, atoms, *extra_args): 

• walker: np.ndarray

  No description…

• atoms: List[str]

  No description…

• :returns: _

  No description…

Examples

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