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ElemCo.jl global information

Main structure

ElemCo.ECInfos.ECInfo — Type
ECInfo

Global information for ElemCo.

  • scr::String: ⟨"system-tmpdir/elemcojlscr/jl_*"⟩ path to scratch directory.

  • ext::String: ⟨".bin"⟩ extension of temporary files.

  • verbosity::Int64: ⟨2⟩ verbosity level.

  • options::ElemCo.ECInfos.Options: options.

  • system::ElemCo.MSystems.MSystem: molecular system.

  • fd::ElemCo.FciDumps.TFDump: fcidump.

  • files::Dict{String, String}: information about (temporary) files. The naming convention is: prefix_ + name (+extension EC.ext added automatically). prefix can be:

    • d for dressed integrals
    • S for overlap matrix
    • f for Fock matrix
    • e for orbital energies
    • D for density matrix
    • h for core Hamiltonian
    • C for transformation from one basis to another
    • T for amplitudes
    • U for trial vectors or Lagrange multipliers

    name is given by the subspaces involved:

    • o for occupied
    • v for virtual
    • O for occupied-β
    • V for virtual-β
    • m for (full) MO space
    • M for (full) β-MO space
    • A for AO basis
    • a for active orbitals
    • d for doubly-occupied (closed-shell) orbitals
    • s for singly-occupied (open-shell) orbitals
    • S for singly-occupied with β electron (open-shell) orbitals
    • P for auxiliary orbitals (fitting basis)
    • L for auxiliary orbitals (Cholesky decomposition, orthogonal)
    • X for auxiliary orbitals (amplitudes decomposition)

    The order of subspaces is important, e.g., ov is occupied-virtual, vo is virtual-occupied. Normally, the first subspaces correspond to subscripts of the tensor. For example, T_vo contains the singles amplitudes $T_{a}^{i}$. Disambiguity can be resolved by introducing ^ to separate the subscripts from the superscripts, e.g., d_XX contains $\hat v_{XY}$ and d_^XX contains $\hat v^{XY}$ integrals. Subspaces with multiple characters are possible using {}, e.g., C_vo{bX} contains $U_{a}^{i\bar X}$.

  • space::Dict{Char, Vector{Int64}}: subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':'/'m'/'M' full MO.
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Exported functions

ElemCo.ECInfos.freeze_core! — Function
freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int, freeze_orbs=[]; verbose=true)

Freeze freeze_nocc occupied orbitals or orbitals on the freeze_orbs list. If freeze_nocc is negative and freeze_orbs is empty: guess the number of core orbitals.

core as in MSystems.guess_ncore.

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ElemCo.ECInfos.freeze_nvirt! — Function
freeze_nvirt!(EC::ECInfo, nfreeze::Int, freeze_orbs=[]; verbose=true)

Freeze nfreeze virtual orbitals or orbitals on the freeze_orbs list.

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ElemCo.ECInfos.fullfilename — Method

fullfilename(EC::ECInfo, name::String)

Return the full filename for file name in ECInfo.

The file is assumed to be in the scratch directory EC.scr with extension EC.ext. The filename is canonicalized by canonicalize_filename(name) and the extension is added.

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ElemCo.ECInfos.get_occvirt — Method
get_occvirt(occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}, ignore_error=false, verbose=true)

Use a +/- string to specify the occupation. If occbs=="-", the occupation from occas is used (closed-shell). If both are "-", the occupation is deduced from nelec and ms2. The optional argument orbsym is a vector with length norb of orbital symmetries (1 to 8) for each orbital.

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ElemCo.ECInfos.isalphaspin — Method
isalphaspin(sp1::Char,sp2::Char)

Try to guess spin of an electron: lowcase α, uppercase β, non-letters skipped. Return true for α spin. Throws an error if cannot decide.

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ElemCo.ECInfos.parse_orbstring — Method
parse_orbstring(orbs::String; orbsym=Vector{Int})

Parse a string specifying some list of orbitals, e.g., -3+5-8+10-12 → [1 2 3 5 6 7 8 10 11 12] or use ':' and ';' instead of '-' and '+', respectively.

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ElemCo.ECInfos.setup_space! — Method
setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym; verbose=true)

Setup EC.space from norb, nelec, ms2, orbsym or occa/occb.

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ElemCo.ECInfos.with_local_options — Method
with_local_options(f::Function, EC::ECInfo, local_opts::NamedTuple)

Execute function f with local options applied, then restore original options.

The local_opts is a NamedTuple where keys are option category names (e.g., wf, cc, scf) and values are NamedTuples of option key-value pairs.

Example

with_local_options(EC, (wf=(charge=-1, ms2=1), cc=(maxit=30,))) do
  ccdriver(EC, "ccsd")
end
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File management

ElemCo.ECInfos.add_file! — Function
add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)

Add file name to ECInfo with (space-separated) descriptions descr. Possible description: tmp (temporary).

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ElemCo.ECInfos.delete_files! — Function
delete_files!(EC::ECInfo, which::AbstractString)

Delete files in ECInfo which match description in which.

which can be a space-separated string of descriptions (then all descriptions have to match) Examples:

  • delete_files!(EC, "tmp") deletes all temporary files.
  • delete_files!(EC, "tmp orbs") deletes all temporary files with additional description "orbs"
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delete_files!(EC::ECInfo, which::AbstractArray{String})

Delete files in ECInfo which match any description in array which.

Examples:

  • delete_files!(EC, ["tmp","orbs"]) deletes all temporary files and all files with description "orbs".
  • delete_files!(EC, ["tmp orbs","tmp2"]) deletes all temporary files with description "orbs" and all files with description "tmp2".
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Internal functions

ElemCo.ECInfos.active_space — Method
active_space(EC::ECInfo)

Return active space and the new doubly-occupied (closed-shell) space.

EC.space has to be set up. The active space is defined either

  • from the option wf.active, if set up. The format is either an occupation string, or (#elec, #orb).
  • from the singly-occupied orbitals in the reference occupation (from EC.space).
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ElemCo.ECInfos.canonicalize_filename — Method
canonicalize_filename(name::String)

Canonicalize a filename by stripping whitespace and changing each capital letter to the corresponding lowercase letter plus 'ß'.

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ElemCo.ECInfos.remove_orbs_from_spaces! — Method
remove_orbs_from_spaces!(EC::ECInfo, orbs; exclude=[':', 'm', 'M'])

Remove orbs from all subspaces in EC.space.

exclude is a list of subspaces to exclude (by default, exclude full MO spaces).

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ElemCo.ECInfos.symorb2orb — Method
symorb2orb(symorb::AbstractString, symoffset::Vector{Int})

Convert a symorb (like 1.3 [orb.sym]) to an orbital number. If no sym given, just return the orbital number converted to Int.

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Abstract types