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, root::Bool = false)

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

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.