Projected Local Orbitals

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.

plo_check(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.

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.

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.

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.

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.

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.

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.

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

Orthogonalize and normalize the projectors.

See also: PrWindow, plo_rotate, plo_filter.

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.

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.

get_win3(chipsi::Array{C64,4})

Return momentum- and spin-dependent band window (case 3). This function implement a smart algorithm to determine the band window. It does not need any external parameters. This algorithm is quite simple. First, it uses the projection matrix (chipsi) to calculate the 𝑘- and σ-dependent projectibility. Then it calculates the effective projectibility by using 𝑘-summation. Next, it filters the projectibility to figure out which bands have large contributions. At last, the band window is composed of these selected bands. Note that the obtained band window is actually momentum- and spin-independent.

See also: plo_window.

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.

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.

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

Orthogonalize the given matrix.

See also: try_blk1, try_blk2.

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.

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.

calc_level(chipsi::Array{C64,4},
           weight::Array{F64,1},
           enk::Array{F64,3})

Try to build the effective band level in local basis. For raw projectors only.

See also: view_level.

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

Try to build the effective band level in local basis. For normalized projectors only.

See also: view_level.

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

Try to build the hamiltonian matrix in local basis (momentum-dependent). For raw projectors only.

See also: view_hamk.

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

Try to build the hamiltonian matrix in local basis (momentum-dependent). For normalized projectors only.

See also: view_hamk.

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.

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

Output the overlap matrix to ovlp.raw. 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 ovlp.nor. For normalized projectors only.

See also: calc_ovlp.

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

Output the density matrix to dm.raw. 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 dm.nor. For normalized projectors only.

See also: calc_dm.

view_level(level::Array{C64,3})

Output the effective atomic level to level.raw. For raw projectors only.

See also: calc_level.

view_level(PG::Array{PrGroup,1}, level::Array{Array{C64,3},1})

Output the effective atomic level to level.nor. For normalized projectors only.

See also: calc_level.

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

Output the hamiltonian matrix in local basis to hamk.raw. For raw projectors only.

See also: calc_hamk.

view_hamk(hamk::Array{Array{C64,4},1})

Output the hamiltonian matrix in local basis to hamk.nor.i. For normalized projectors only.

See also: calc_hamk.

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

Output the density of states to dos.nor. For normalized projectors only.

See also: calc_dos.