Projected local orbitals

Tools for the projection on localized orbitals scheme (adaptor).

Source: plo.jl

Contents

Projected local orbitals

Index

Functions

ZenCore.plo_adaptor — Function

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

Adaptor support. It will preprocess the raw projector matrix. The dict D contains all of the necessary Kohn-Sham data, which will be modified in this function.

If it is in the REPL mode and the file case.test is present in the current directory, this function will try to calculate some physical observables, such as the density matrix, overlap matrix, partial density of states, and local hamiltonian, which will be written to external files or terminal for further reference.

See also: vasp_adaptor, ir_adaptor.

ZenCore.plo_map — Function

plo_map(PG::Array{PrGroup,1}, ai::Array{Impurity,1})

Create connections / mappings between projectors (or band windows) and quantum impurity problems. Return a Mapping struct.

See also: PrGroup, PrWindow, Mapping.

ZenCore.plo_fermi — Function

plo_fermi(enk::Array{F64,3}, fermi::F64)

Calibrate the band structure to enforce the fermi level to be zero.

See also: vaspio_fermi, irio_fermi.

ZenCore.plo_group — Function

plo_group(MAP::Mapping, PG::Array{PrGroup,1})

Use the information contained in the Mapping struct to further complete the PrGroup struct.

See also: PIMP, Mapping, PrGroup.

ZenCore.plo_window — Function

plo_window(PG::Array{PrGroup,1}, enk::Array{F64,3})

Calibrate the band window to filter the Kohn-Sham eigenvalues.

See also: PrWindow, get_win1, get_win2.

ZenCore.plo_rotate — Function

plo_rotate(PG::Array{PrGroup,1}, chipsi::Array{C64,4})

Perform global rotations or transformations for the projectors. In this function, the projectors will be classified into different groups, and then they will be rotated group by group.

See also: PrGroup, plo_filter, plo_orthog.

ZenCore.plo_filter — Function

plo_filter(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1}}

Filter the projector matrix according to band window.

See also: PrWindow, plo_rotate, plo_orthog.

ZenCore.plo_orthog — Function

plo_orthog(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1})

Orthogonalize and normalize the projectors.

See also: PrWindow, plo_rotate, plo_filter.

ZenCore.plo_monitor — Function

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

Generate some key physical quantities by using the projectors and the Kohn-Sham band structures. It is used for debug only.

See also: plo_adaptor.

ZenCore.get_win1 — Function

get_win1(enk::Array{F64,3}, bwin::Tuple{I64,I64})

Return momentum- and spin-dependent band window (case 1). The users provide only the band indices for the window.

See also: plo_window.

ZenCore.get_win2 — Function

get_win2(enk::Array{F64,3}, bwin::Tuple{F64,F64})

Return momentum- and spin-dependent band window (case 2). The users provide only the maximum and minimum energies for the window.

See also: plo_window.

ZenCore.try_blk1 — Function

try_blk1(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1})

Try to orthogonalize and normalize the projectors as a whole.

See also: PrWindow, try_blk2, plo_orthog.

ZenCore.try_blk2 — Function

try_blk2(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1})

Try to orthogonalize the projectors group by group.

See also: PrWindow, try_blk1, plo_orthog.

ZenCore.try_diag — Function

try_diag(M::AbstractArray{C64,2})

Orthogonalize the given matrix.

See also: try_blk1, try_blk2.

ZenCore.calc_ovlp — Function

calc_ovlp(chipsi::Array{C64,4}, weight::Array{F64,1})

Calculate the overlap matrix out of projectors. For raw projectors only.

See also: view_ovlp.

calc_ovlp(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1}, weight::Array{F64,1})

Calculate the overlap matrix out of projectors. For normalized projectors only.

See also: view_ovlp, PrWindow.

ZenCore.calc_dm — Function

calc_dm(chipsi::Array{C64,4}, weight::Array{F64,1}, occupy::Array{F64,3})

Calculate the density matrix out of projectors. For raw projectors only.

See also: view_dm.

calc_dm(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1}, weight::Array{F64,1}, occupy::Array{F64,3})

Calculate the density matrix out of projectors. For normalized projectors only.

See also: view_dm, PrWindow.

ZenCore.calc_hamk — Function

calc_hamk(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1}, weight::Array{F64,1}, enk::Array{F64,3})

Try to build the local hamiltonian. For normalized projectors only.

See also: view_hamk, PrWindow.

calc_hamk(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1}, enk::Array{F64,3})

Try to build the full hamiltonian. For normalized projectors only.

See also: view_hamk, PrWindow.

ZenCore.calc_dos — Function

calc_dos(PW::Array{PrWindow,1}, chipsi::Array{Array{C64,4},1}, itet::Array{I64,2}, enk::Array{F64,3})

Try to calculate the partial density of states using the analytical tetrahedron method.

See also: view_dos, PrWindow.

ZenCore.view_ovlp — Function

view_ovlp(ovlp::Array{F64,3})

Output the overlap matrix to screen. For raw projectors only.

See also: calc_ovlp.

view_ovlp(PG::Array{PrGroup,1}, ovlp::Array{Array{F64,3},1})

Output the overlap matrix to screen. For normalized projectors only.

See also: calc_ovlp, PrGroup.

ZenCore.view_dm — Function

view_dm(dm::Array{F64,3})

Output the density matrix to screen. For raw projectors only.

See also: calc_dm.

view_dm(PG::Array{PrGroup,1}, dm::Array{Array{F64,3},1})

Output the density matrix to screen. For normalized projectors only.

See also: calc_dm, PrGroup.

ZenCore.view_hamk — Function

view_hamk(PG::Array{PrGroup,1}, hamk::Array{Array{C64,3},1})

Output the local hamiltonian to screen. For normalized projectors only.

See also: calc_hamk, PrGroup.

view_hamk(hamk::Array{C64,4})

Output the full hamiltonian to hamk.chk. For normalized projectors only.

See also: calc_hamk.

ZenCore.view_dos — Function

view_dos(mesh::Array{Array{F64,1},1}, dos::Array{Array{F64,3},1})

Output the density of states to dos.chk. For normalized projectors only.

See also: calc_dos.