Calculations

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Electron Correlation methods
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@ECinit()

Initialize EC::ECInfo and add molecular system and/or fcidump if variables geometry::String and basis::Dict{String,Any} and/or fcidump::String are defined.

If EC is already initialized, it will be overwritten.

Examples

geometry="He 0.0 0.0 0.0"
basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvdz-mpfit")
@ECinit
# output
Occupied orbitals:[1]

@bohf()

Run bi-orthogonal HF calculation using FCIDUMP integrals.

The orbitals are stored to WfOptions.orb. For open-shell systems (or UHF FCIDUMPs), the BO-UHF energy is calculated.

Examples

fcidump = "FCIDUMP"
@bohf

@bouhf()

Run bi-orthogonal UHF calculation using FCIDUMP integrals.

@cc(method, kwargs...)

Run coupled cluster calculation.

The type of the method is determined by the first argument (ccsd/ccsd(t)/dcsd etc). The method can be specified as a string or as a variable, e.g., @cc CCSD or @cc "CCSD" or ccmethod="CCSD"; @cc ccmethod.

Keyword arguments

• fcidump::String: fcidump file (default: "", i.e., use integrals from EC).
• occa::String: occupied α orbitals (default: "-").
• occb::String: occupied β orbitals (default: "-").

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".

Examples

geometry="bohr
O      0.000000000    0.000000000   -0.130186067
H1     0.000000000    1.489124508    1.033245507
H2     0.000000000   -1.489124508    1.033245507"
basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvdz-mpfit")
@dfhf
@dfints
@cc ccsd

@copyfile(from_file, to_file, kwargs...)

Copy file from_file to to_file in EC.scr directory.

Keyword arguments

• overwrite::Bool: overwrite existing file (default: false).

@dfcc(method="svd-dcsd")

Run coupled cluster calculation using density fitted integrals.

The type of the method is determined by the first argument. The method can be specified as a string or as a variable, e.g., @dfcc SVD-DCSD or @dfcc "SVD-DCSD" or ccmethod="SVD-DCSD"; @dfcc ccmethod.

Examples

geometry="bohr
O      0.000000000    0.000000000   -0.130186067
H1     0.000000000    1.489124508    1.033245507
H2     0.000000000   -1.489124508    1.033245507"
basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mpfit"=>"cc-pvdz-mpfit")
@dfhf
@dfcc svd-dcsd

@dfhf()

Run DF-HF calculation. The orbitals are stored to WfOptions.orb.

@dfints()

Generate 2 and 4-idx MO integrals using density fitting. The MO coefficients are read from WfOptions.orb.

@dfuhf()

Run DF-UHF calculation. The orbitals are stored to WfOptions.orb.

@export_molden(filename)

Export current orbitals to Molden file filename.

@freeze_orbs(freeze_orbs)

Freeze orbitals in the integrals according to an array or range freeze_orbs.

Examples

fcidump = "FCIDUMP"
@freeze_orbs 1:5
...
@ECinit
@freeze_orbs [1,2,20,21]

@import_matrix(filename)

Import matrix from file file.

The type of the matrix is determined automatically.

@loadfile(filename)

Read file filename from EC.scr directory.

Example

fock = @loadfile("f_mm")
orbs = @loadfile("C_Am")

@mainname(file)

Return the main name of a file, i.e. the part before the last dot and the extension.

Examples

julia> @mainname("~/test.xyz")
("test", "xyz")

@opt(opt, kwargs...)

Alias for @set.

@print_input(print_init=false)

Print the input file content.

Can be used to print the input file content to the output.

@reset(opt)

Reset options for opt to default values.

@rotate_orbs(orb1, orb2, angle, kwargs...)

Rotate orbitals orb1 and orb2 from WfOptions.orb by angle (in degrees). For UHF, spin can be :α or :β (keyword argument).

The orbitals are stored to WfOptions.orb.

Keyword arguments

• spin::Symbol: spin of the orbitals (default: :α).

Examples

@dfhf
# swap orbitals 1 and 2
@rotate_orbs 1, 2, 90

general runner

@savefile(filename, arr, kwargs...)

Save array or tuple of arrays arr to file filename in EC.scr directory.

Keyword arguments

• description::String: description of the file (default: "tmp").
• overwrite::Bool: overwrite existing file (default: false).

@set(opt, kwargs...)

Set options for EC::ECInfo.

The first argument opt is the name of the option (e.g., scf, cc, cholesky), see ECInfos.Options. The keyword arguments are the options to be set (e.g., thr=1.e-14, maxit=10). The current state of the options can be stored in a variable, e.g., opt_cc = @set cc. The state can then be restored by @set cc opt_cc. If EC is not already initialized, it will be done.

Examples

optscf = @set scf thr=1.e-14 maxit=10
@set cc maxit=100
...
@set scf optscf

@show_orbs(range=nothing)

Show orbitals in the integrals according to an array or range range.

Examples

@dfhf
@show_orbs 1:5

@transform_ints(type="")

Rotate FCIDump integrals using WfOptions.orb as transformation matrices.

The orbitals are read from WfOptions.orb. If type is one of [bo, BO, bi-orthogonal, Bi-orthogonal, biorth, biorthogonal, Biorthogonal], the bi-orthogonal orbitals are used and the left transformation matrix is read from WfOptions.orb*WfOptions.left.

@tryECinit()

If EC::ECInfo is not yet initialized, run @ECinit macro.

@var2string(var, strvar="")

Return string representation of var.

If var is a String variable, return the value of the variable. Otherwise, return the string representation of var (or strvar if provided).

Examples

julia> @var2string(CCSD)
"CCSD"
julia> CCSD = "UCCSD";
julia> @var2string(CCSD)
"UCCSD"

@write_ints(file="FCIDUMP", tol=-1.0)

Write FCIDump integrals to file file.

If tol is negative, all integrals are written, otherwise only integrals with absolute value larger than tol are written.

__init__()

Print the header with the version and the git hash of the current commit.