quasiharmonicapprox.jl's Introduction

QuasiHarmonicApprox

Documentation	Build Status	Others

The code is hosted on GitHub, with some continuous integration services to test its validity.

This repository is created and maintained by @singularitti. You are very welcome to contribute.

Installation

The package can be installed with the Julia package manager. From the Julia REPL, type ] to enter the Pkg REPL mode and run:

pkg> add QuasiHarmonicApprox

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("QuasiHarmonicApprox")

Documentation

STABLE — documentation of the most recently tagged version.
DEV — documentation of the in-development version.

Project status

The package is tested against, and being developed for, Julia 1.6 and above on Linux, macOS, and Windows.

Questions and contributions

Usage questions can be posted on our discussion page.

Contributions are very welcome, as are feature requests and suggestions. Please open an issue if you encounter any problems. The contributing page has a few guidelines that should be followed when opening pull requests and contributing code.

quasiharmonicapprox.jl's People

Contributors

Watchers

quasiharmonicapprox.jl's Issues

Two ways of interpolating F(V) to F(P)

For any function F(V), want to change the variable from V to P, you can either:

Interpolate F(V) to a finer grid, use an EOS to find the inversed volumes of pressures, evaluate F on these volumes;
Use an EOS to calculate the pressures corresponding to the input volumes, interpolate F(P), and find the properties on output volumes.
I used to think of the first way, but the second way was what we used in qha (except the fact that we used P from finite difference of E). The first way require we know the inverse function V(P), which, for most EOSs, are not known. So we are going to use the 2nd way.

`vib_free_energy`, `ho_free_energy` or `free_energy(t, ω, e0 = 0)`?

In the code, I used to give a parameter e0 to free_energy to represent the static energy. However, this conflicts the implementation of that in the StatMech module, where only vibrational free energy is calculated.

Recommend Projects