Quantum ESPRESSO

dft_call(::VASPEngine, it::IterInfo)

Try to carry out full DFT calculation with the vasp code. It is only a dispatcher. Similar function is defined in qe.jl as well.

See also: _engine_.

dft_call(::QEEngine, it::IterInfo)

Try to carry out full DFT calculation with the qe code. It is only a dispatcher. Similar function is defined in vasp.jl as well.

See also: _engine_.

dft_stop(::VASPEngine)

Try to terminate DFT calculation and kill running process of the DFT backend. It supports the vasp code. It is only a dispatcher. Similar function is defined in qe.jl as well.

See also: _engine_.

dft_stop(::QEEngine)

Try to terminate DFT calculation and kill running process of the DFT backend. It supports the qe code. It is only a dispatcher. Similar function is defined in vasp.jl as well.

See also: _engine_.

dft_resume(::VASPEngine)

Try to wake up the DFT backend and resume the DFT calculation. It only supports the vasp code. It is only a dispatcher. Similar function is defined in qe.jl as well.

See also: _engine_.

dft_resume(::QEEngine)

Try to wake up the DFT backend and resume the DFT calculation. It only supports the qe code. It is only a dispatcher. Similar function is defined in vasp.jl as well.

See also: _engine_.

adaptor_call(::VASPEngine, D::Dict{Symbol,Any})

It is a dispatcher for the DFT-DMFT adaptor. It calls vasp_adaptor() function to deal with the outputs of the DFT backend (such as vasp) and generate key dataset for the next level adaptor (PLOAdaptor). Note that similar function is also defined in qe.jl.

adaptor_call(::QEEngine, D::Dict{Symbol,Any})

It is a dispatcher for the DFT-DMFT adaptor. It calls qe_adaptor() function to deal with the outputs of the DFT backend (such as qe) and generate key dataset for the next level adaptor (WANNIERAdaptor). Note that similar function is also defined in vasp.jl.

See also: qe_adaptor.

adaptor_call(::PLOAdaptor,
             D::Dict{Symbol,Any},
             ai::Array{Impurity,1})

It is a dispatcher for the DFT-DMFT adaptor. It calls plo_adaptor() function to deal with the outputs of the DFT backend (such as vasp) and generate key dataset for the IR adaptor. Note that similar functions are also defined in vasp.jl, qe.jl, and wannier.jl.

See also: plo_adaptor.

adaptor_call(::WANNIERAdaptor,
             D::Dict{Symbol,Any},
             ai::Array{Impurity,1})

It is a dispatcher for the DFT-DMFT adaptor. It calls wannier_adaptor() function to deal with the outputs of wannier90 code and generate key dataset for the IR adaptor. Note that similar functions are also defined in vasp.jl, qe.jl, and plo.jl.

See also: wannier_adaptor.

qe_adaptor(D::Dict{Symbol,Any})

Adaptor support for the quantum espresso (pwscf code). It will parse the output files of the quantum espresso code, extract the Kohn-Sham dataset, and then fulfill the DFTData dict (i.e D).

The following output files of the quantum espresso code are needed:

• scf.out
• nscf.out

Note in the input file of the quantum espresso code, the verbosity parameter must be set to 'high'.

See also: wannier_adaptor, ir_adaptor.

qe_to_wan(D::Dict{Symbol,Any})

Try to call the wannier90 and pw2wannier90 codes to generate the maximally-localized wannier functions. the DFTData dict (i.e D) will not be modified.

See also: wannier_adaptor.

qe_to_plo(D::Dict{Symbol,Any})

Postprocess outputs of the quantum espresso (pwscf code), call the wannier90 and pw2wannier90 codes to generate the projected local orbitals (which are not maximally-localized wannier functions). The key data are fed into the DFTData dict (i.e D).

Most of the functions used in the qe_to_plo() function are implemented in another file (wannier.jl).

See also: plo_adaptor, qe_adaptor.

qe_init(it::IterInfo)

Check the runtime environment of quantum espresso (pwscf), prepare necessary input files.

See also: qe_exec, qe_save.

qe_exec(it::IterInfo, scf::Bool = true)

Execute the quantum espresso (pwscf) program, monitor the convergence progress, and output the relevant information. The argument scf controls which input file should be used. If scf == true, then the input file is case.scf, or else it is case.nscf.

In order to execute this function correctly, you have to setup the following environment variables:

• QE_HOME

and make sure the file MPI.toml is available.

See also: qe_init, qe_save.

qe_save(it::IterInfo)

Backup the output files of quantum espresso (pwscf) if necessary. Furthermore, the DFT fermi level in IterInfo struct is also updated (i.e. IterInfo.μ₀).

See also: qe_init, qe_exec.

qec_input(it::IterInfo)

It will parse the QE.INP file at first. The QE.INP is a standard, but mini input file for quantum espresso (pwscf). It only includes three namelists (namely control, system, and electrons) and three cards (namely ATOMIC_SPECIES, ATOMIC_POSITIONS, and K_POINTS). If you want to support more input entries, please make your own modifications here.

Then this function will try to customize these namelists and cards according to the setup in case.toml.

At last, it will try to generate the input files for quantum espresso (pwscf). They are case.scf and case.nscf. As shown by their names, one file is for the self-consistent calculation, while another one is for the non-self-consistent calculation.

The return values of this function are namelist (control) and card (ATOMIC_SPECIES), which will be used to check the pseudopotentials within the qe_init() function.

See also: QENamelist, QECard.

qeq_files(f::String)

Check the essential output files by quantum espresso (pwscf). Here f means only the directory that contains the desired files.

See also: adaptor_core.

qeq_files()

Check the essential output files by quantum espresso (pwscf) in the current directory.

See also: adaptor_core.

qeio_energy(f::String)

Reading quantum espresso's scf.out file, return DFT total energy, which will be used to determine the DFT + DMFT energy. Here f means only the directory that contains scf.out.

qeio_energy()

Reading quantum espresso's scf.out file, return DFT total energy, which will be used to determine the DFT + DMFT energy.

qeio_lattice(f::String, silent::Bool = true)

Reading quantum espresso's scf.out file, return crystallography information. Here f means only the directory that contains scf.out.

See also: Lattice, irio_lattice.

qeio_lattice()

Reading quantum espresso's scf.out file, return crystallography information.

See also: Lattice, irio_lattice.

qeio_kmesh(f::String)

Reading quantum espresso's nscf.out file, return kmesh and weight. Here f means only the directory that contains nscf.out.

Note in scf.out, the 𝑘-mesh is not uniform. So we have to read k-mesh from the nscf.out. In addition, the verbosity parameter must be set to 'high' in the input file.

See also: irio_kmesh.

qeio_kmesh()

Reading quantum espresso's nscf.out file, return kmesh and weight.

See also: irio_kmesh.

qeio_eigen(f::String)

Reading quantum espresso's nscf.out file, return energy band structure information. Here f means only the directory that contains nscf.out.

Note that in scf.out, the eigenvalues may be not defined on the uniform 𝑘-mesh. So we have to read eigenvalues from the nscf.out file.

Note that the eigenvalues read from nscf.out is somewhat coarse. They should be updated by the values read from case.eig.

See also: irio_eigen.

qeio_eigen()

Reading quantum espresso's nscf.out file, return energy band structure information.

See also: irio_eigen.

qeio_fermi(f::String, silent::Bool = true)

Reading quantum espresso's nscf.out file, return the fermi level. Here f means only the directory that contains scf.out.

See also: irio_fermi.

qeio_fermi()

Reading quantum espresso's scf.out file, return the fermi level.

See also: irio_fermi.

qeio_band(f::String)

Reading quantum espresso's bands.out file, return energy band structure information. Here f means only the directory that contains bands.out.

In order to generate the bands.out file, please change the calculation mode of quantum espresso to bands, and redirect the standard output to the bands.out file.

Note that the difference between qeio_band() and qeio_eigen() is that the former does not return the occupy matrix. This function should not be called in the DFT + DMFT iterations.

qeio_band()

Reading quantum espresso's bands.out file, return energy band structure information.

ReciprocalPoint

Represent a special point of the 3D Brillouin zone. Each of them has a weight w.

Members

• coord -> Coordinates, i.e., $k_x$, $k_y$, and $k_z$.
• weight -> Weight for the $k$-point.

See also: MonkhorstPackGrid.

MonkhorstPackGrid

Represent the Monkhorst-Pack grid.

Members

• mesh -> A length-three vector specifying the $k$-point grid ($nk_1 × nk_2 × nk_3$) as in Monkhorst-Pack grids.
• shift -> A length-three vector specifying whether the grid is displaced by half a grid step in the corresponding directions.

See also: ReciprocalPoint.

AtomicSpecies

Represent each line of the ATOMIC_SPECIES card in the input file of quantum espresso (pwscf).

Members

• atom -> Label of the atom. Maximum total length cannot exceed 3 characters.
• mass -> Mass of the atomic species in atomic unit. Used only when performing molecular dynamics (MD) run or structural optimization runs using damped MD.
• upf -> File containing pseudopotential for this species.

Examples

julia> AtomicSpecies("C1", 12, "C.pbe-n-kjpaw_psl.1.0.0.UPF")
AtomicSpecies("C1", 12.0, "C.pbe-n-kjpaw_psl.1.0.0.UPF")

See also: AtomicSpeciesCard.

AtomicPosition

Represent each line of the ATOMIC_POSITIONS card in the input file of quantum espresso (pwscf).

Members

• atom -> Label of the atom as specified in AtomicSpecies. It accepts at most 3 characters.
• pos -> Atomic positions. A three-element vector of floats.
• ifpos -> Component i of the force for this atom is multiplied by `ifpos(i), which must be either0or1`. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.

Examples

julia> AtomicPosition('O', [0, 0, 0])
AtomicPosition("O", [0.0, 0.0, 0.0], Bool[1, 1, 1])

See also: AtomicPositionsCard.

QEInputEntry

An abstract type representing an input component of quantum espresso (pwscf). Note that all other input types (such as QENamelist and QECard) should subtype QEInputEntry. It is used to build a internal type system.

See also: QECard, QENamelist.

QENamelist

Represent a namelist in the input file of quantum espresso (pwscf), a basic Fortran data structure.

Members

• name -> Name of the namelist. It should be control, system, or electrons. If you want to support more namelists, please make your own modifications.
• data -> A dict containing pairs of key and value.

See also: QECard.

QECard

It represents abstract cards in the input file of quantum espresso (pwscf). It is used to build the internal type system. The input file of quantum espresso (pwscf) consists of various cards and namelists, represented by QECard and QENamelist, respectively.

See also: QENamelist.

KPointsCard

Represent an abstract card (K-POINTS) in the input file of quantum espresso (pwscf).

AtomicSpeciesCard

Represent the ATOMIC_SPECIES card in the input file of quantum espresso (pwscf).

Members

• data -> A vector containing AtomicSpecies.

See also: AtomicSpecies.

AtomicPositionsCard

Represent the ATOMIC_POSITIONS card in the input file of quantum espresso (pwscf).

Members

• data -> A vector containing AtomicPositions.
• option -> The scheme about how to define atomic positions.

See also: AtomicPosition.

AutoKmeshCard

Represent the K_POINTS card in the input file of quantum espresso (pwscf) (be compatible with the automatic mode only).

See also: KPointsCard.

GammaPointCard

Represent the K_POINTS card in the input file of quantum espresso (pwscf) (be compatible with the gamma mode).

See also: KPointsCard.

SpecialPointsCard

Represent the K_POINTS card in the input file of quantum espresso (pwscf) (be compatible with the tpiba or crystal mode).

Members

• data -> A vector containing ReciprocalPoints.
• option -> The way about how to define $k$-mesh.

See also: KPointsCard.

Base.haskey(qnl::QENamelist, key::AbstractString)

Examine the existence of an entry (specified by key) in the namelist object (qnl).

See also: QENamelist.

Base.getindex(qnl::QENamelist, key::AbstractString)

Return an entry (specified by key) in the namelist object (qnl).

See also: QENamelist.

Base.setindex!(qnl::QENamelist, value, key::AbstractString)

Modify an entry (specified by key) in the namelist object (qnl).

See also: QENamelist.

Base.delete!(qnl::QENamelist, key::AbstractString)

Remove an entry (specified by key) in the namelist object (qnl).

See also: QENamelist.

Base.tryparse(::Type{AtomicSpeciesCard}, str::AbstractString)

Try to parse the AtomicSpeciesCard object.

See also: AtomicSpeciesCard.

Base.tryparse(::Type{AtomicPositionsCard}, str::AbstractString)

Try to parse the AtomicPositionsCard object.

See also: AtomicPositionsCard.

Base.tryparse(::Type{KPointsCard}, str::AbstractString)

Try to parse the KPointsCard object.

See also: KPointsCard.

Base.tryparse(::Type{AutoKmeshCard}, str::AbstractString)

Try to parse the AutoKmeshCard object.

See also: AutoKmeshCard.

Base.tryparse(::Type{GammaPointCard}, str::AbstractString)

Try to parse the GammaPointCard object.

See also: GammaPointCard.

Base.tryparse(::Type{SpecialPointsCard}, str::AbstractString)

Try to parse the SpecialPointsCard object.

See also: SpecialPointsCard.

Base.parse(::Type{QENamelist}, strs::Vector{String}, name::String)

Parse the QENamelist object. The name of the namelist is specified by argument name.

See also: QENamelist.

Base.parse(::Type{T}, str::AbstractString)

Parse the QECard object. Now we support the following cards:

• ATOMIC_SPECIES (AtomicSpeciesCard)
• ATOMIC_POSITIONS (AtomicPositionsCard)
• K_POINTS (AutoKmeshCard, GammaPointCard, SpecialPointsCard)

See also: QECard.

Base.write(io::IO, x::QENamelist)

Write the QENamelist object to IOStream.

See also: QENamelist.

Base.write(io::IO, x::AtomicSpeciesCard)

Write the AtomicSpeciesCard object to IOStream.

See also: AtomicSpeciesCard.

Base.write(io::IO, x::AtomicPositionsCard)

Write the AtomicPositionsCard object to IOStream.

See also: AtomicPositionsCard.

Base.write(io::IO, x::AutoKmeshCard)

Write the AutoKmeshCard object to IOStream.

See also: AutoKmeshCard.

Base.write(io::IO, x::GammaPointCard)

Write the GammaPointCard object to IOStream.

See also: GammaPointCard.

Base.write(io::IO, x::SpecialPointsCard)

Write the SpecialPointsCard object to IOStream.

See also: SpecialPointsCard.