macrodensity.density module

Module Description

macrodensity.density contains functions to calculate the electron density of a structure, as well as functions to calculate the electrostatic potential and the electrostatic potential gradients of a structure.

macrodensity.density.element_vol(vol: float, nx: int, ny: int, nz: int) → float

Calculate the volume of each element in a 3D grid.

Parameters:

vol (float): Total volume of the 3D grid.

nx (int): Number of elements along the x-axis.

ny (int): Number of elements along the y-axis.

nz (int): Number of elements along the z-axis.

Returns:

float: volume of each individual element in the grid.

Example:

>>> volume = 10.0
>>> nx, ny, nz = 5, 5, 5
>>> element_volume = element_vol(volume, nx, ny, nz)
>>> print("volume of Each Element:", element_volume)

macrodensity.density.gradient_magnitude(gx: ndarray, gy: ndarray, gz: ndarray) → ndarray

Calculate the magnitude of the gradient at each point in a 3D field.

Parameters:

gx (np.ndarray): Gradient along the x-axis.

gy (np.ndarray): Gradient along the y-axis.

gz (np.ndarray): Gradient along the z-axis.

Returns:

np.ndarray: 3D array representing the magnitude of the gradient at each point.

Example:

>>> gx = np.random.rand(3, 3, 3)
>>> gy = np.random.rand(3, 3, 3)
>>> gz = np.random.rand(3, 3, 3)
>>> grad_magnitude = gradient_magnitude(gx, gy, gz)
>>> print("Gradient Magnitude:")
>>> print(grad_magnitude)