Calculations

       ╭─────────────╮
Electron Correlation methods
       ╰─────────────╯

@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", "mp2fit"=>"cc-pvdz-rifit")
@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: "-").

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", "mp2fit"=>"cc-pvdz-rifit")
@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).

@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.

@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]

@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")

@method2string(method, strmethod="")

Return string representation of method.

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

Examples

julia> @method2string(CCSD)
"CCSD"
julia> CCSD = "UCCSD";
julia> @method2string(CCSD)
"UCCSD"

@opt(what, kwargs...)

Set options for EC::ECInfo.

The first argument what 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 = @opt cc. The state can then be restored by @opt cc opt_cc. If EC is not already initialized, it will be done.

Examples

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

@print_input()

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).

@svdcc(method="dcsd")

Run coupled cluster calculation with SVD decomposition of the amplitudes.

The type of the method is determined by the first argument (dcsd/dcd)

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", "mp2fit"=>"cc-pvdz-rifit")
@dfhf
@svdcc

@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.

@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.

ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")

Run electronic structure calculation for EC::ECInfo using methods methods::String.

The integrals are read from fcidump::String (default: "FCIDUMP"). If fcidump::String is empty, the integrals from EC.fd are used. The occupied α orbitals are given by occa::String (default: "-"). The occupied β orbitals are given by occb::String (default: "-"). If occb::String is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case).

__init__()

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