NQCBase

Atoms{T<:AbstractFloat}

Basic atomic parameters: element symbols, numbers and masses

Masses are converted to atomic units. Constructed using either element symbols or masses.

julia> Atoms(:H)
Atoms{Float64}([:H], [1], [1837.4715941070515])

julia> Atoms([:H, :H, :H, :C])
Atoms{Float64}([:H, :H, :H, :C], [1, 1, 1, 6], [1837.4715941070515, 1837.4715941070515, 1837.4715941070515, 21894.713607956142])

julia> Atoms([100, 200])
Atoms{Float64}([:X, :X], [0, 0], [100.0, 200.0])

PeriodicCell{T<:AbstractFloat} <: AbstractCell

Optionally periodic cell

check_atoms_in_cell(cell::PeriodicCell, R::AbstractMatrix)::Bool

True if all atoms are inside the cell, false otherwise.

read_extxyz(file)

Uses ExtXYZ.jl to read a .extxyz file

write_extxyz(file, atoms, R, cell)

Uses ExtXYZ.jl to write a .extxyz file

R can be either a single configuration (Matrix) or many (Vector{<:Matrix}).