Options

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).

• dmrg::ElemCo.ECInfos.DmrgOptions: DMRG options (DmrgOptions).

• cholesky::ElemCo.ECInfos.CholeskyOptions: Cholesky options (CholeskyOptions).

• diis::ElemCo.ECInfos.DiisOptions: DIIS options (DiisOptions).

Options for Coupled-Cluster calculation.

• thr::Float64: ⟨1.e-10⟩ convergence threshold.

• 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-3⟩ 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>.

• calc_t3_for_decomposition::Bool: ⟨false⟩ calculate (T) for decomposition.

• 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.

• 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.

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.

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.

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.

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.

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 file WfOptions.orb

• 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:
  • :RANDOM one random vector
  • :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.

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!).

• orb::String: ⟨"C_Am"⟩ filename of MO coefficients. Used by all programs to read and write orbitals from/to file.

• left::String: ⟨"-left"⟩ addition to the filename for left orbitals (for biorthogonal calculations).

• 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).

• 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.