Libxc.jl

Build Status	License

This package provides Julia bindings to the libxc library for common exchange-correlation functionals in density-functional theory.

Usage (High-level interface)

Install the library from Julia as usual:

] add Libxc

and then for example:

using Libxc

rho = [0.1, 0.2, 0.3, 0.4, 0.5]
sigma = [0.2, 0.3, 0.4, 0.5, 0.6]

# LDA exchange
lda_x = Functional(:lda_x)
result = evaluate(lda_x, rho=rho)
@show result
# result = (vrho = [-0.457078 -0.575882 -0.659220 -0.725566 -0.781592],
#           zk = [-0.342808, -0.43191, -0.49441, -0.544174, -0.586194])

# GGA exchange
gga_x = Functional(:gga_x_pbe, n_spin=1)
result = evaluate(gga_x, rho=rho, sigma=sigma, derivative=0)
@show result
# result = (zk = [-0.452597, -0.478877, -0.520674, -0.561427, -0.598661],)

Status

Full support for evaluating LDA, GGA and meta-GGA functionals as shown above. No support for hybrid or range-separated functionals yet. For those you need to talk to libxc directly using the low-level interface.

Low-level interface

All functions from libxc are available in Julia in a C-like interface automatically generated from the libxc source code. See the file src/gen/libxc.jl for the full list.