Intermediate Representation

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

Write the Kohn-Sham dataset to specified files using the IR format. Note that the Kohn-Sham dataset are encapsulated in the D dict.

See also: plo_adaptor, wannier_adaptor.

ir_read(f::String)

Read and parse maps.ir, groups.ir, windows.ir, lattice.ir, kmesh.ir, eigen.ir, projs.ir, fermi.ir, and rawcp.ir. The data are encapsulated in a dictionary. Here f means the directory where the files as mentioned above are available.

See also: ir_adaptor.

ir_save(it::IterInfo)

Backup the files outputed by the adaptor.

See also: ir_adaptor.

irio_params(f::String, D::Dict{Symbol,Any})

Write the key parameters extracted from the Kohn-Sham dataset. Here f means only the directory that we want to use.

See also: PrGroup, PrWindow.

irio_maps(f::String, MAP::Mapping)

Write the information contained in Mapping struct. Here f means only the directory that we want to use.

See also: Mapping.

irio_maps(f::String)

Extract the Mapping struct from maps.ir. Here f means the directory that this file exists.

See also: Mapping.

irio_groups(f::String, PG::Array{PrGroup,1})

Write the information contained in PrGroup struct. Here f means only the directory that we want to use.

See also: PrGroup.

irio_groups(f::String)

Extract the PrGroup struct from groups.ir. Here f means the directory that this file exists. Be careful, the returned PrGroup is not completely the same with the true one. For example, its Pr and Tr fields are not correct. But it doesn't matter.

See also: PrGroup.

irio_windows(f::String, PW::Array{PrWindow,1})

Write the information contained in PrWindow struct. Here f means only the directory that we want to use.

See also: PrWindow.

irio_windows(f::String)

Extract the PrWindow struct from windows.ir. Here f means the directory that this file exists.

See also: PrWindow.

irio_lattice(f::String, latt::Lattice)

Write the lattice information to lattice.ir using the IR format. Here f means only the directory that we want to use.

See also: vaspio_lattice, qeio_lattice.

irio_lattice(f::String)

Extract the lattice information from lattice.ir. Here f means the directory that this file exists.

See also: Lattice.

irio_kmesh(f::String, kmesh::Array{F64,2}, weight::Array{F64,1})

Write the kmesh and weight information to kmesh.ir using the IR format. Here f means only the directory that we want to use.

See also: vaspio_kmesh.

irio_kmesh(f::String)

Extract the kmesh and weight information from kmesh.ir. Here f means the directory that this file exists.

irio_tetra(f::String, volt::F64, itet::Array{I64,2})

Write the tetrahedra information to tetra.ir using the IR format. Here f means only the directory that we want to use.

See also: vaspio_tetra.

irio_tetra(f::String)

Extract the tetrahedra information from tetra.ir. Here f means the directory that this file exists.

irio_eigen(f::String, enk::Array{F64,3}, occupy::Array{F64,3})

Write the eigenvalues to eigen.ir using the IR format. Here f means only the directory that we want to use.

See also: vaspio_eigen, qeio_eigen.

irio_eigen(f::String)

Extract the eigenvalues from eigen.ir. Here f means the directory that this file exists.

irio_projs(f::String, chipsi::Array{Array{C64,4},1})

Write the projectors to projs.ir using the IR format. Here f means only the directory that we want to use.

The projectors have been processed to fulfill the requirement of the DMFT engine.

See also: vaspio_projs.

irio_projs(f::String)

Extract the normalized projectors from projs.ir. Here f means the directory that this file exists.

irio_fermi(f::String, fermi::F64)

Write the fermi level to fermi.ir using the IR format. Here f means only the directory that we want to use.

See also: vaspio_fermi, qeio_fermi.

irio_fermi(f::String)

Extract the fermi level from fermi.ir. Here f means the directory that this file exists.

irio_charge(f::String)

Write the charge density to charge.ir using the IR format. Here f means only the directory that we want to use.

See also: vaspio_charge.

irio_rawcp(f::String, chipsi::Array{C64,4})

Write the projectors to rawcp.ir using the IR format. Here f means only the directory that we want to use.

The projectors are original data. They have not been modified.

See also: irio_projs.

irio_rawcp(f::String)

Extract the raw projectors from rawcp.ir. Here f means the directory that this file exists.