ElemCo.jl global information

Various global infos

DEFAULT_ELTYPE

Global default element type for ECInfo. Can be changed via set_default_eltype!(T) or @set_default_eltype T. Default is Float64.

ECInfo{T}

Global information for ElemCo.

T is the element type for the fcidump integrals (default: Float64).

• 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.

• ao_direct::Bool: ⟨false⟩ the current correlated calculation runs AO-direct (integrals are read from the ao_int2/h_AA scratch files instead of an MO fcidump). Set by the drivers for the duration of an AO-direct run and reset afterwards.

• 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
  • p for positron
  • e for virtual positron
  • 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.

ec_eltype(EC::ECInfo)

Return the element type T of ECInfo{T}.

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

Return description of file name in ECInfo.

flipspin(sp::Char)

Flip spin for a given space character.

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.

freeze_nocc!(EC::ECInfo, freeze; verbose=true)

Freeze occupied orbitals from the freeze list.

freeze_nvirt!(EC::ECInfo, nfreeze::Int, freeze_orbs=[]; verbose=true)

Freeze nfreeze virtual orbitals or orbitals on the freeze_orbs list.

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.

get_occvirt(occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}, ignore_error=false, verbose=true, orig_orbs=1:0)

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. If orig_orbs is non-empty, the occupation strings are interpreted in the full MO space and translated to the active space (see translate_orbs_to_active).

get_options(opt)

Return a NamedTuple with the current options for options opt.

get_options(opt::Options)

Return a nested NamedTuple with the current options.

is_closed_shell(EC::ECInfo)

Check if the system is closed-shell according the to the reference occupation and FCIDump.

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.

len_spaces(EC::ECInfo, spaces::String)

Return lengths of spaces (e.g., "vo" for occupied and virtual orbitals).

n_occ_orbs(EC::ECInfo)

Return number of occupied orbitals (for UHF: α).

n_occb_orbs(EC::ECInfo)

Return number of occupied orbitals (β).

n_orbs(EC::ECInfo)

Return number of orbitals.

n_virt_orbs(EC::ECInfo)

Return number of virtual orbitals (for UHF: α).

n_virtb_orbs(EC::ECInfo)

Return number of virtual orbitals (β).

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.

reset_wf_info!(EC::ECInfo)

Reset ECInfos.WfOptions to default.

restore_fd_space!(EC::ECInfo; verbose=false)

Restore the space from fcidump.

Returns the current space, which can be used to restore the current space afterwards using restore_space! and the space before freezing orbitals, which can be used to determine the core/deleted orbitals.

This is useful to restore the original space after freezing orbitals. The subspaces 'o' , 'O', 'v', 'V', 'a', etc., correspond to the full system space.

 restore_full_space!(EC::ECInfo; verbose=false)

Restore the full space from either system or fcidump, depending on which is set up.

Returns the current space, which can be used to restore the current space afterwards using restore_space! and the space before freezing orbitals, which can be used to determine the core/deleted orbitals.

This is useful to restore the original space after freezing orbitals. The subspaces 'o' , 'O', 'v', 'V', 'a', etc., correspond to the full system space.

restore_space!(EC::ECInfo, space)

Restore the space.

restore_system_space!(EC::ECInfo; verbose=false)

Restore the system space (i.e., the space set up by setup_space_system!).

Returns the current space, which can be used to restore the current space afterwards using restore_space! and the space before freezing orbitals, which can be used to determine the core/deleted orbitals.

This is useful to restore the original space after freezing orbitals. The subspaces 'o' , 'O', 'v', 'V', 'a', etc., correspond to the full system space.

save_space(EC::ECInfo)

Save the current subspaces of space.

set_default_eltype!(T::Type{<:Number})

Set the default element type for new ECInfo objects.

Example

set_default_eltype!(ComplexF64)

set_options!(opt, allopts)

Set options for option opt from allopts.

set_options!(opt; kwargs...)

Set options for option opt using keyword arguments.

setup_space!(EC::ECInfo, norb, nelec, npos, ms2, orbsym; verbose=true, orig_orbs=1:0)

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

If orig_orbs is non-empty (a reduced dump), the occa/occb/active orbital lists are interpreted in the full MO space and translated to the active space (see translate_orbs_to_active).

setup_space_fd!(EC::ECInfo; norb=nothing, verbose=true)

Setup EC.space from fcidump EC.fd.

If norb is given it overrides the dump's NORB (and ORBSYM is truncated to norb); this is used to set up the space for a reduced orbital count (e.g. the non-deleted MO space) before the integrals are actually transformed/reindexed.

setup_space_system(EC::ECInfo; verbose=true)

Setup EC.space from molecular system EC.system.

space4spin(sp::Char, alpha::Bool)

Return the space character for a given spin. sp on input has to be lowercase.

spin4space(sp::Char)

Return spin for a given space character.

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

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

Check if file name exists in ECInfo.

add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)

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

copy_file!(EC::ECInfo, from::AbstractString, to::AbstractString; overwrite=false)

Copy file from to to.

delete_file!(EC::ECInfo, name::AbstractString)

Delete file name from ECInfo.

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"

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".

delete_temporary_files!(EC::ECInfo)

Delete all temporary files in ECInfo.

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).

If orig_orbs is non-empty, an active orbital-list string is interpreted in the full MO space and translated to the active space (see translate_orbs_to_active). The (#elec, #orb) format is relative to the current space and is not translated.

canonicalize_filename(name::String)

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

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).

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.

translate_orbs_to_active(orbs::Vector{Int}, orig_orbs::AbstractVector{Int})

Translate full-MO-space orbital indices orbs to the active-space numbering of a reduced dump. The active orbitals are the contiguous full-space range orig_orbs (= lo:hi, with the frozen core below lo and any deleted/frozen virtuals above hi); active orbital k is full orbital lo + k - 1. Frozen-core orbitals (1:lo-1) are occupied in the reference but not part of the active space and are dropped; any other orbital outside lo:hi (a frozen virtual or an out-of-range index) raises an error, since these lists are usually user input. If orig_orbs is empty (external or non-reduced dump), orbs is returned unchanged (indices are taken as-is).

Abstract types to resolve circular dependencies

AbstractDeterminant

Abstract type for determinants with alpha and beta occupation patterns. Concrete implementations should have alpha and beta fields.