Options

Options control the behavior of various calculations in ElemCo.jl. They are organized into categories such as wf (wavefunction), scf (self-consistent field), cc (coupled cluster), etc.

Setting Options

The recommended way to set options is using local options within calculation macros:

@cc ccsd begin
  @set wf charge=-1 ms2=1
  @set cc maxit=100
end

This ensures options are automatically restored after the calculation. See the Calculations page for more details.

Options can also be set globally using the @set macro:

@set cc maxit=100 thr=1.e-12

Options Structure

ElemCo.ECInfos.Options — Type

Options for ElemCo.jl.

wf::ElemCo.ECInfos.WfOptions: Wavefunction options (WfOptions).
scf::ElemCo.ECInfos.ScfOptions: SCF options (ScfOptions).
int::ElemCo.ECInfos.IntOptions: Integral options (IntOptions).
cc::ElemCo.ECInfos.CcOptions: Coupled-Cluster options (CcOptions).
eom::ElemCo.ECInfos.EomOptions: EOM options (EomOptions).
fci::ElemCo.ECInfos.FCIOptions: FCI options (FCIOptions).
ciphi::ElemCo.ECInfos.CIPHIOptions: CIPHI options (CIPHIOptions).
dmrg::ElemCo.ECInfos.DmrgOptions: DMRG options (DmrgOptions).
cholesky::ElemCo.ECInfos.CholeskyOptions: Cholesky options (CholeskyOptions).
laplace::ElemCo.ECInfos.LaplaceOptions: Laplace options (LaplaceOptions).
diis::ElemCo.ECInfos.DiisOptions: DIIS options (DiisOptions).
davidson::ElemCo.ECInfos.DavidsonOptions: Davidson options (DavidsonOptions).
print::ElemCo.ECInfos.PrintOptions: Print options (PrintOptions).

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ElemCo.ECInfos.CIPHIOptions — Type

Option for CIΦ (CIPHI) calculations - Selected CI via Perturbation, Heat-Bath and Iterations.

target_selection::Int64: ⟨1_000_000⟩ Target (i.e., maximum) number of determinants to select
epsilon::Float64: ⟨3e-4⟩ Selection threshold
epsilon_h::Float64: ⟨epsilon/10⟩ CIPHI selection threshold. Note that a smaller value improves also the quality of the PT2 correction.
epsilon_c::Float64: ⟨epsilon_h⟩ instantaneous PT selection threshold.
epsilon_p::Float64: ⟨epsilon⟩ CIPSI selection threshold
tol::Float64: ⟨1e-6⟩ Energy convergence threshold
res_tol::Float64: ⟨1e-6⟩ Convergence tolerance for residual norm
max_iter::Int64: ⟨50⟩ Maximum CIPHI iterations
shift::Float64: ⟨0.1⟩ Level shift to improve convergence
verbose::Bool: ⟨true⟩ Print iteration details
compute_pt2::Bool: ⟨true⟩ Compute PT2 perturbative correction
epsilon_pt2::Float64: ⟨1e-6⟩ Threshold for PT2 contributions
epsilon_pt2_c::Float64: ⟨epsilon_pt2/2⟩ Threshold for instantaneous PT2 contributions
sort4pt2::Bool: ⟨true⟩ Sort determinants by absolute value of coefficients before computing PT2 correction
pt2_shift::Float64: ⟨1e-10⟩ Small value added to denominators in PT2 to avoid divergences
use_mp2::Bool: ⟨false⟩ Use uncontracted MP2 instead of EN2
renorm_pt2::Bool: ⟨false⟩ Use renormalized PT2 correction: E_PT2 → E_PT2 / (1 + T2^2) with T2 being the PT2 amplitudes.
nstates::Int64: ⟨1⟩ Number of states to compute (default: 1 = ground state only)
nsteps::Int64: ⟨2⟩ Number of steps in the iterative CIPHI selection (if > 1, the selection process is repeated after convergence)
use_small_space_guess::Bool: ⟨true⟩ Use small-space Hamiltonian for initial guess
small_space_size::Int64: ⟨0⟩ Size of small space (0 = auto: max(100, target÷10, 5*n_roots))
small_space_method::Symbol: ⟨:hybrid⟩ Selection method: :hybrid (energy + excitation)
print_level::Int64: ⟨1⟩ Level of printed output (0=none, 1=some, 2=detailed)
pt2_only::Bool: ⟨false⟩ Skip variational CIPHI iterations and only compute PT2 correction (use with restart)
thr_negligible::Float64: ⟨1e-10⟩ Threshold for neglecting small Hamiltonian (etc) elements

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ElemCo.ECInfos.CcOptions — Type

Options for Coupled-Cluster calculation.

thr::Float64: ⟨1.e-10⟩ convergence threshold.
conven::Float64: ⟨0.1⟩ energy convergence factor. The energy convergence threshold is sqrt(thr) * conven.
maxit::Int64: ⟨50⟩ maximum number of iterations.
shifts::Float64: ⟨0.15⟩ level shift for singles.
shiftp::Float64: ⟨0.2⟩ level shift for doubles.
shiftt::Float64: ⟨0.2⟩ level shift for triples.
properties::Bool: ⟨false⟩ calculate properties.
ampsvdtol::Float64: ⟨1.e-5⟩ amplitude decomposition threshold.
ampsvdfac::Float64: ⟨1.e-2⟩ tightening amplitude decomposition factor (for the two-step decomposition).
use_kext::Bool: ⟨true⟩ use kext for doubles residual.
calc_d_vvvv::Bool: ⟨false⟩ calculate dressed <vv|vv>.
calc_d_vvvo::Bool: ⟨false⟩ calculate dressed <vv|vo>.
calc_d_vovv::Bool: ⟨false⟩ calculate dressed <vo|vv>.
calc_d_vvoo::Bool: ⟨false⟩ calculate dressed <vv|oo>.
fock_diag_thr::Float64: ⟨1.e-6⟩ threshold for checking Fock matrix diagonality in (T). If negative, no check is performed.
usedf::Bool: ⟨true⟩ use density fitting in SVD-DC-CCSDT instead of the integral decomposition.
usecholesky::Bool: ⟨true⟩ use Cholesky decomposition in SVD-DC-CCSDT instead of SVD in the integral decomposition.
calc_t3_for_decomposition::Bool: ⟨false⟩ calculate (T) for decomposition.
skip_pert_t::Bool: ⟨false⟩ skip (T) calculation in SVD-DC-CCSDT.
project_t3iii::Bool: ⟨true⟩ project out the T^iii contribution from the density matrix in decomposition in SVD-DC-CCSDT.
project_voXL::Bool: ⟨false⟩ calculated $V_{aX}^{iL}$ in SVD-DC-CCSDT using a projection to the X space as $V_{XZ}^{L} U^{iZ}_{a}$. This is an additional approximation, which reduces the scaling of the most expensive steps and is useful for large systems.
space4voXL::Symbol: ⟨:combined⟩ type of space for project_voXL. Possible values are :combined, :symcombined, :triples, :full.
deco_ishiftp::Float64: ⟨0.0⟩ imaginary shift for denominator in doubles decomposition.
deco_ishiftt::Float64: ⟨0.0⟩ imaginary shift for denominator in triples decomposition.
use_projx::Bool: ⟨false⟩ use a projected exchange for contravariant doubles amplitudes in SVD-DCSD, $\tilde T_{XY} = U^{†a}_{iX} U^{†b}_{jY} \tilde T^{ij}_{ab}$.
use_full_t2::Bool: ⟨false⟩ use full doubles amplitudes in SVD-DCSD. The decomposition is used only for $N^6$ scaling terms.
project_vovo_t2::Int64: ⟨2⟩ what to project in $v_{ak}^{ci} T^{kj}_{cb}$ in SVD-DCSD: 0: both, 1: amplitudes, 2: residual, 3: robust fit.
decompose_full_doubles::Bool: ⟨false⟩ decompose full doubles amplitudes in SVD-DCSD (slow).
start::String: ⟨"cc_amplitudes"⟩ main part of filename for start amplitudes. For example, the singles amplitudes are read from start*"_1".
save::String: ⟨"cc_amplitudes"⟩ main part of filename to save amplitudes. For example, the singles amplitudes are saved to save*"_1".
start_lm::String: ⟨"cc_multipliers"⟩ main part of filename for start Lagrange multipliers. For example, the singles Lagrange multipliers are read from start_lm*"_1".
save_lm::String: ⟨"cc_multipliers"⟩ main part of filename to save Lagrange multipliers. For example, the singles Lagrange multipliers are saved to save_lm*"_1".
nomp2::Int64: ⟨0⟩ Don't use MP2 amplitudes as starting guess for the CC amplitudes.
mp2_ssfac::Float64: ⟨0.33⟩ Factor for same-spin component in SCS-MP2.
mp2_osfac::Float64: ⟨1.2⟩ Factor for opposite-spin component in SCS-MP2.
mp2_ofac::Float64: ⟨0.0⟩ Factor for open-shell component in SCS-MP2.
mp2_sosfac::Float64: ⟨1.3⟩ Factor for opposite-spin component in SOS-MP2.
ccsd_ssfac::Float64: ⟨1.13⟩ Factor for same-spin component in SCS-CCSD.
ccsd_osfac::Float64: ⟨1.27⟩ Factor for opposite-spin component in SCS-CCSD.
ccsd_ofac::Float64: ⟨0.0⟩ Factor for open-shell component in SCS-CCSD.
dcsd_ssfac::Float64: ⟨1.15⟩ Factor for same-spin component in SCS-DCSD.
dcsd_osfac::Float64: ⟨1.05⟩ Factor for opposite-spin component in SCS-DCSD.
dcsd_ofac::Float64: ⟨0.15⟩ Factor for open-shell component in SCS-DCSD.
ignore_error::Bool: ⟨false⟩ ignore various errors in sanity checks.
keepOQVorbitals::Bool: ⟨false⟩ keep the orbitals after rotations over iterations of orbital optimizations in the OQV-CCD/DCD.

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ElemCo.ECInfos.CholeskyOptions — Type

Options for Cholesky decomposition.

thred::Float64: ⟨1.e-6⟩ threshold for elimination of redundancies in the auxiliary basis.
thr::Float64: ⟨1.e-4⟩ threshold for integral decomposition.

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ElemCo.ECInfos.DavidsonOptions — Type

Options for Davidson.

maxdav::Int64: ⟨10⟩ maximum number of Davidson vectors per state.
use_overlap::Bool: ⟨true⟩ use overlap in hermitian Davidson.

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ElemCo.ECInfos.DiisOptions — Type

Options for DIIS.

maxdiis::Int64: ⟨6⟩ maximum number of DIIS vectors.
resthr::Float64: ⟨10.0⟩ DIIS residual threshold.
crop::Bool: ⟨false⟩ CROP-DIIS (see JCTC 11, 1518 (2015)). Usually the DIIS dimension maxcrop=3 is sufficient.
maxcrop::Int64: ⟨3⟩ DIIS dimension for CROP-DIIS.

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ElemCo.ECInfos.DmrgOptions — Type

Options for DMRG calculation.

nsweeps::Int64: ⟨10⟩ number of sweeps.
maxdim::Vector{Int64}: ⟨[100, 200]⟩ maximum size for the bond dimension.
cutoff::Float64: ⟨1e-6⟩ cutoff for the singular value decomposition.
noise::Vector{Float64}: ⟨[1e-6, 1e-7, 1e-8, 0.0]⟩ strength of the noise term used to aid convergence.

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ElemCo.ECInfos.EomOptions — Type

Options for excited states calculation.

thr::Float64: ⟨1.e-6⟩ convergence threshold.
nstates::Int64: ⟨1⟩ number of states to calculate.
maxit::Int64: ⟨50⟩ maximum number of iterations.
shift::Float64: ⟨0.0⟩ level shift for the Davidson algorithm.
start::String: ⟨"eigenvectors"⟩ main part of filename for start eigenvectors. For example, the singles eigenvectors for state 2 are read from start*"_1^2".
save::String: ⟨"eigenvectors"⟩ main part of filename to save eigenvectors. For example, the singles eigenvectors for state 2 are saved to save*"_1^2".
ampsvdtol::Float64: ⟨1.e-5⟩ amplitude decomposition threshold.
svd_space_option::Int64: ⟨6⟩ Choice how excited state SVD basis is generated. Default is decomposition of full U2.

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ElemCo.ECInfos.FCIOptions — Type

Option for FCI calculations.

max_iter::Int64: ⟨50⟩ Maximum number of iterations
shift::Float64: ⟨0.1⟩ Level shift to improve convergence
conv_tol::Float64: ⟨1e-8⟩ Convergence tolerance for energy
res_tol::Float64: ⟨1e-6⟩ Convergence tolerance for residual norm
nstates::Int64: ⟨1⟩ Number of states to compute
n_guess::Int64: ⟨2⟩ Number of guess vectors to use
subspace_size::Int64: ⟨10⟩ Maximum subspace size for Davidson diagonalization
compute_rdms::Bool: ⟨true⟩ Compute 1-RDMs after convergence
compute_2rdm::Bool: ⟨false⟩ Compute 2-RDM after convergence
jacobi_davidson::Bool: ⟨true⟩ Use projected Jacobi-Davidson correction (prevents linear dependency)
max_pspace_size::Int64: ⟨1000⟩ Maximum P-space size (typically 100-1000)
pspace_selection_method::Symbol: ⟨:hybrid⟩ Selection method for P-space generation (:hybrid, :excitation, :energy, :ciphi)
max_pspace_excitation::Int64: ⟨4⟩ Maximum excitation level from HF reference (0=HF, 1=S, 2=SD, etc.)
pspace_energy_threshold::Float64: ⟨5.0⟩ Energy cutoff for determinant inclusion
pspace_ciphi_epsilon::Float64: ⟨1e-3⟩ CIPHI selection threshold (epsilon_h) for P-space generation
print_level::Int64: ⟨1⟩ Level of printed output (0=none, 1=some, 2=detailed)
thr_negligible::Float64: ⟨1e-12⟩ Threshold for neglecting small Hamiltonian (etc) elements

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ElemCo.ECInfos.IntOptions — Type

Options for integral calculation.

df::Bool: ⟨true⟩ use density-fitted integrals.
fcidump::String: ⟨""⟩ store integrals in FCIDump format.
cartesian::Bool: ⟨false⟩ use Cartesian subshells instead of Spherical.
target_batch_length::Int64: ⟨1000⟩ target batch length for the integral transformation.
use_fallback_basis::Bool: ⟨false⟩ use fallback basis sets (in case of missing basis sets).
check_fit_basis::Bool: ⟨true⟩ sanity check of the fit basis (i.e., that it's not an AO basis)
split_ashells::Bool: ⟨true⟩ split independent angular shells (important for efficiency).

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ElemCo.ECInfos.LaplaceOptions — Type

Options for Laplace quadrature.

npoints::Int64: ⟨8⟩ number of Laplace quadrature points.
algo::Symbol: ⟨:minimax⟩ algorithm for Laplace quadrature points. (:minimax or :simplex)

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ElemCo.ECInfos.PrintOptions — Type

Options for printing.

time::Int64: ⟨2⟩ verbosity level for printing timings.
memory::Int64: ⟨2⟩ verbosity level for printing memory usage.

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ElemCo.ECInfos.ScfOptions — Type

Options for SCF calculation.

thr::Float64: ⟨1.e-10⟩ convergence threshold.
thren::Float64: ⟨sqrt(thr)*0.1⟩ energy convergence threshold (used additionally to thr).
maxit::Int64: ⟨50⟩ maximum number of iterations.
imagtol::Float64: ⟨1.e-8⟩ tolerance for imaginary part of MO coefs (for biorthogonal).
direct::Bool: ⟨false⟩ direct calculation without storing integrals.
guess::Symbol: ⟨:SAD⟩ orbital guess:
- :HCORE from core Hamiltonian
- :SAD from atomic densities
- :GWH not implemented yet
- :ORB from previous orbitals stored in dump file WfOptions.dump

guess_pos::Symbol: ⟨:HCORE⟩ positron orbital guess. Only :HCORE is implemented.
bisecdamp::Float64: ⟨0.5⟩ damping factor for bisection search in augmented Hessian tuning.
maxit4lambda::Int64: ⟨3⟩ maximum number of iterations for searching for lambda value to get a reasonalbe guess within trust radius for MCSCF.
HessianType::Symbol: ⟨:SO_SCI⟩ Hessian Type for MCSCF:
- :SO Second Order Approximation
- :SCI Super CI
- :SO_SCI Second Order Approximation combing Super CI

initVecType::Symbol: ⟨:GRADIENT_SETPLUS⟩ Initial Vectors Type for MCSCF:
- :INHERIT from last macro/micro iterations
- :GRADIENT_SET b0 as [1,0,0,...], b1 as gradient
- :GRADIENT_SETPLUS b0, b1 as GRADIENT_SET, b2 as zeros but 1 at the first closed-virtual rotation parameter

temperature_guess::Float64: ⟨0.0⟩ Fermi-Dirac temperature for starting guess (at the moment works only for BO-HF).
gamaDavScale::Float64: ⟨0.1⟩ the threshold of davidson convergence residure norm scaled to norm of g the gradient, for MCSCF.
SO_SCI_origin::Any: ⟨true⟩ if true then use the original SO_SCI Hessian
trustScale::Any: ⟨0.8⟩ the trust region of sqrt(sum(x.^2)) should be [trustScale,1] * trust
lambdaMax::Any: ⟨1000.0⟩ the maximum number of lambda when adjusting the level shift
davErrorMin::Any: ⟨1e-6⟩ the minmum convergence threshold for davidson algorithm
iniDavMatSize::Any: ⟨200⟩ the size of initial Davidson projected matrix
trustShrinkScale::Any: ⟨0.7⟩ the shrink scale of trust region
trustExpandScale::Any: ⟨1.2⟩ the expand scale of trust region
enerQuotientLowerBound::Any: ⟨0.25⟩ when energy quotient is lower than this value, the trust value should be smaller
enerQuotientUpperBound::Any: ⟨0.75⟩ when energy quotient is higher than this value, the trust value should be larger
pseudo::Bool: ⟨false⟩ Generate pseudo-canonical basis instead of solving the SCF problem, i.e., build and block-diagonalize the Fock matrix without changing the Fermi level. At the moment, it works only for BO-HF.

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ElemCo.ECInfos.WfOptions — Type

Options for wavefunction/orbitals.

ms2::Int64: ⟨-1⟩ spin magnetic quantum number times two (2×mₛ) of the system.
nelec::Int64: ⟨-1⟩ number of electrons. If < 0, the number of electrons is read from the FCIDump file or guessed for the neutral system.
charge::Int64: ⟨0⟩ charge of the system (relative to nelec/FCIDump/neutral system!).
dump::String: ⟨"wf.h5"⟩ filename for wavefunction dump (stored in TREXIO format).
store::String: ⟨""⟩ filename to store the output wavefunction dump (stored in TREXIO format). If empty, dump will be used.
start::String: ⟨""⟩ filename to read starting amplitudes from (TREXIO format). If empty, amplitudes are read from dump. If provided, amplitudes (and MOs/basis) are read from this file and projected to the current MO basis.
npositron::Int64: ⟨0⟩ Number of positrons.
core::Symbol: ⟨:large⟩ core type for frozen-core approximation:
- :none no frozen-core approximation,
- :small semi-core orbitals correlated,
- :large semi-core orbitals frozen.
freeze_nocc::Int64: ⟨-1⟩ number of occupied (core) orbitals to freeze (overwrites core).
freeze_nvirt::Int64: ⟨0⟩ number of virtual (highest) orbitals to freeze.
occa::String: ⟨"-"⟩ occupied α (or closed-shell) orbitals. The occupation strings can be given as a + separated list, e.g. occa = 1+2+3 or equivalently 1-3. Additionally, the spatial symmetry of the orbitals can be specified with the syntax orb.sym, e.g. occa = "-5.1+-2.2+-4.3".
occb::String: ⟨"-"⟩ occupied β orbitals. If occb::String is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case).
active::String: ⟨"-"⟩ active space. The active space is defined by the occupation string (cf. occa) or in the (#elec, #orb) format.
ignore_error::Bool: ⟨false⟩ ignore various errors in sanity checks.
print_nlargest::Int64: ⟨5⟩ number of largest orbitals to print.
print_thr::Float64: ⟨0.1⟩ threshold for orbital coefficients to print.

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