Libxc.jl

julia wrapper of library Libxc (exchange-correlation functionals for density-functional theory. )

Binary built by using BinaryBuilder and provided by BinaryProvider.

Now it is registered in JuliaRegisties, thus can be installed by running:

(v1.1) pkg> add Libxc

When wrapping new libxc version, first run update_functionals_info.jl to update functionals' info

Examples

Libxc.jl offers both a low-level interface, semantically very close to libxc as well as a more julian high-level interface.

Usage from the low-level interface:

using Libxc

rho = [0.1, 0.2, 0.3, 0.4, 0.5]
sigma = [0.2, 0.3, 0.4, 0.5, 0.6]
result = zeros(Float64, 5)

# LDA exchange
ptr = Libxc.xc_func_alloc()
Libxc.xc_func_init(ptr, Libxc.LDA_X, 1)
Libxc.xc_lda_exc!(ptr, 5, rho, result)

@show result
# [-0.342809, -0.431912, -0.494416, -0.544175, -0.586194]
Libxc.xc_func_end(ptr)
Libxc.xc_func_free(ptr)

# GGA exchange
ptr = Libxc.xc_func_alloc()
Libxc.xc_func_init(ptr, Libxc.GGA_X_PBE, 1)
Libxc.xc_gga_exc!(ptr, 5, rho, sigma, result)
@show result
# [-0.452598, -0.478878, -0.520674, -0.561428, -0.598661]
Libxc.xc_func_end(ptr)
Libxc.xc_func_free(ptr)

The same from the high-level interface:

using Libxc

rho = [0.1, 0.2, 0.3, 0.4, 0.5]
sigma = [0.2, 0.3, 0.4, 0.5, 0.6]
result = similar(rho)

# LDA exchange
lda_x = Functional(:lda_x)
evaluate_lda!(lda_x, rho, E=result)
@show result
# [-0.342809, -0.431912, -0.494416, -0.544175, -0.586194]

# GGA exchange
gga_x = Functional(:gga_x_pbe)
evaluate_gga!(gga_x, rho, sigma, E=result)
@show result
# [-0.452598, -0.478878, -0.520674, -0.561428, -0.598661]