pyvibdmc.simulation_utilities.initial_conditioner.finite_difference
Classes
Helper to calculate derivatives of some value as a function of Cartesian displacements in a molecule. |
Module Contents
- class pyvibdmc.simulation_utilities.initial_conditioner.finite_difference.MolFiniteDifference[source]
Helper to calculate derivatives of some value as a function of Cartesian displacements in a molecule.
- weights_der1
- weights_der2
- static displace_molecule(eq_geom, atm_cd, dx, num_disps)[source]
Displace atm along cd :param eq_geom: Geometry from which you will be displaced :param atm_cd: a tuple that has a paricular atom of interest to displace in a particular dimension (x,y,or,z) :param dx: The amount each geometry will be replaced :param num_disps: int of how many displacements to do, will take the form of 3 or 5 for harmonic analysis. :return: Displaced coordinates in a 3D array (n,m,3). If displaced in two directions, then still (n,m,3)