pele.utils._pressure_tensor

Module source

# distutils: language = C++ # cython: language_level=3str

This module provides access to the c++ pressure measurement.

pele.utils._pressure_tensor.pressure_tensor()

Source

def pressure_tensor(pot, x, volume, ndim):

Computes the pressure tensor and returns the scalar pressure.

The negative of the pressure tensor is often called the stress tensor, see Allen, Tidsley, “Computer Simulation of Liquids” pp. 60-61.

Parameters:

potbase-potential

potential for pressure computation

xarray

particle coordinates

volumescalar

box volume

ndimscalar

box dimension

Returns:

ppressure (trace of ptensor?)

ptensorpressure tensor