ElemCo.jl methods

Specify methods available for electron-correlation calculations

ECMethod

Description of the electron-correlation method

• theory: theory level: "MP", "CC", "DC".

• prefix: prefix of the methods, e.g., "EOM", "U", "R", "2D", "FRS", "FRT".

• suffix: suffix of the methods.

• exclevel: excitation level for each class (exclevel[1] for singles etc.). Possible values: :none, :full, :pert, :pertiter.

• pertlevel: perturbation theory level (relevant for MP methods).

has_prefix(method::ECMethod, spec::AbstractString)

Return true if method has prefix spec, e.g., "EOM".

has_suffix(method::ECMethod, spec::AbstractString)

Return true if method has suffix spec, e.g., "F12".

is_unrestricted(method::ECMethod)

Return true if method is unrestricted.

max_full_exc(method::ECMethod)

Return the highest full excitation level of the method.

method_name(method::ECMethod, main::Bool = true)

Return string representation of method. If main is true, return only the main part of the name, i.e., without perturbative corrections.

set_prefix!(method::ECMethod, spec::AbstractString)

Set method to have prefix spec, e.g., "EOM".

set_suffix!(method::ECMethod, spec::AbstractString)

Set method to have suffix spec, e.g., "F12".

set_unrestricted!(method::ECMethod)

Set method to unrestricted.

show(io::IO, method::ECMethod)

Print method to io.

check_specs(mname::AbstractString, pos, specs::Vector)

Check if starting from position pos, mname contains any of specs and return a list of the matching ones (without dashes for multiple-letter specs!) and the final position after specs.