quemb.molbe.scanner.Energy

class quemb.molbe.scanner.Energy(mol, energy_func, displacement=0.0001)

PySCF-style wrapper for a custom molecular energy function.

This class provides a minimal interface around an arbitrary energy function energy_func(mol). It is intended to be compatible with PySCF utilities that expect an object with mol, kernel(), and as_scanner() methods, such as pyscf.tools.finite_diff.

This class supplies repeated single-point energies that can be used by finite difference gradient or Hessian drivers.

Attributes

stdout = <_io.TextIOWrapper name='<stdout>' mode='w' encoding='utf-8'>

verbose = 0

Methods

__init__(mol, energy_func[, displacement])	Initialize the custom energy wrapper.
apply(fn, *args, **kwargs)	Apply the fn to rest arguments: return fn(*args, **kwargs).
as_scanner()	Return a PySCF-compatible energy scanner.
check_sanity()	Check input of class/object attributes, check whether a class method is overwritten.
copy()	Returns a shallow copy
kernel([mol, fd_info])	Evaluate the energy for a molecule.
post_kernel(envs)	A hook to be run after the main body of the kernel function.
pre_kernel(envs)	A hook to be run before the main body of kernel function is executed.
reset()	Clean up intermediates
run(*args, **kwargs)	Call the kernel function of current object.
set(*args, **kwargs)	Update the attributes of the current object.
view(cls)	New view of object with the same attributes.