triqs_dft_tools.converters.elk.ElkConverter

class triqs_dft_tools.converters.elk.ElkConverter(filename, hdf_filename=None, dft_subgrp='dft_input', symmcorr_subgrp='dft_symmcorr_input', bc_subgrp='dft_bandchar_input', symmpar_subgrp='dft_symmpar_input', bands_subgrp='dft_bands_input', misc_subgrp='dft_misc_input', transp_subgrp='dft_transp_input', cont_subgrp='dft_contours_input', repacking=False)

Conversion from Elk output to an hdf5 file that can be used as input for the SumkDFT class.

Methods

axangsu2(v, th)	Calculate the rotation SU(2) matrix - see Elk's axangsu2 routine.
check_dens(n_k, nstsv, occ, bz_weights, ...)	Check the charge density below the correlated energy window and up to the Fermi level
convert_bands_input()	Reads the appropriate files and stores the data for the bands_subgrp in the hdf5 archive.
convert_contours_input([kgrid, ngrid])	Reads the appropriate files and stores the data for the cont_subgrp in the hdf5 archive.
convert_dft_input()	Reads the appropriate files and stores the data for the
convert_transport_input()	Reads the necessary information for transport calculations on:
det_shell_equivalence(corr_shells)	Determine the equivalence of correlated shells.
determine_T(l)	Current version calculates the transformation matrix T to convert the inputs from spherical harmonics to the cubic basis (as used in TRIQS and Wien2k).
determine_rep(ish, ishin, corr_shells, ...)	Determines the irreducible representation used for projection calculation.
gen_perm(nsym, ns, na, natmtot, symmat, tr, ...)	Generate the atom permutations per symmetry.
read_eig([filext])	This function reads the contents of EIGVAL.OUT and EFERMI.OUT
read_elk_file(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_elk_file2(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_fortran_file(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_geometry()	This function reads the contents of GEOMETRY.OUT
read_kpoints([filext])	This function reads the contents of KPOINTS.OUT
read_proj(dft_file)	This function reads the contents of PROJ.OUT and returns them for general use.
read_projector(shell, n_spin_blocks, ish, ...)	This function reads the contents of WANPROJ_L**_S**_A****.OUT
readlat()	Read in information about the lattice.
readsym()	Read in the (crystal) symmetries in lattice coordinates
repack()	Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
rotaxang(rot)	This routine determines the axis of rotation vector (v) and the angle of rotation (th).
rotsym(n_shells, shells, n_symm, ind, basis, ...)	Rotates the symmetry matrices into basis defined by the T unitary matrix the outputted projectors are rotated to the irreducible representation and then reduced in size to the orbitals used to construct the projectors.
sort_dft_eigvalues(n_spin_blocs, SO, n_k, ...)	Rearranges the energy eigenvalue arrays into TRIQS format
split_string(line)	This removes the excess information after ':' of the string read in from the file
split_string2(line, str)	This removes the excess information after 'str' of the string read in from the file
split_string3(line)	This removes the excess information after '(' of the string read in from the file
symlat_to_complex_harmonics(nsym, n_shells, ...)	This calculates the Elk (crystal) symmetries in complex spherical harmonics This follows the methodology used in Elk's rotzflm, ylmrot and ylmroty routines.
update_so_quatities(n_shells, shells, ...[, sym])	Changes the array sizes and elements for arrays used in spin-orbit coupled calculations.
v3frac(v, eps)	This finds the fractional part of 3-vector v components.
ylmrot(p, angi, l)	calculates the rotation matrix in complex spherical harmonics for l.
ylmroty(beta, l)	returns the rotation matrix around the y-axis with angle beta.
zyz_euler(rot)	This calculates the Euler angles of matrix rot in the y-convention.

bzfoldout
plotpt3d

Methods

__init__(filename[, hdf_filename, ...])	Initialise the class.
axangsu2(v, th)	Calculate the rotation SU(2) matrix - see Elk's axangsu2 routine.
bzfoldout(n_k, vkl, n_symm, symlat)
check_dens(n_k, nstsv, occ, bz_weights, ...)	Check the charge density below the correlated energy window and up to the Fermi level
convert_bands_input()	Reads the appropriate files and stores the data for the bands_subgrp in the hdf5 archive.
convert_contours_input([kgrid, ngrid])	Reads the appropriate files and stores the data for the cont_subgrp in the hdf5 archive.
convert_dft_input()	Reads the appropriate files and stores the data for the
convert_transport_input()	Reads the necessary information for transport calculations on:
det_shell_equivalence(corr_shells)	Determine the equivalence of correlated shells.
determine_T(l)	Current version calculates the transformation matrix T to convert the inputs from spherical harmonics to the cubic basis (as used in TRIQS and Wien2k).
determine_rep(ish, ishin, corr_shells, ...)	Determines the irreducible representation used for projection calculation.
gen_perm(nsym, ns, na, natmtot, symmat, tr, ...)	Generate the atom permutations per symmetry.
plotpt3d(n_k, vkl, n_symm, symlat, grid3d, ngrid)
read_eig([filext])	This function reads the contents of EIGVAL.OUT and EFERMI.OUT
read_elk_file(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_elk_file2(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_fortran_file(filename, to_replace)	Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
read_geometry()	This function reads the contents of GEOMETRY.OUT
read_kpoints([filext])	This function reads the contents of KPOINTS.OUT
read_proj(dft_file)	This function reads the contents of PROJ.OUT and returns them for general use.
read_projector(shell, n_spin_blocks, ish, ...)	This function reads the contents of WANPROJ_L**_S**_A****.OUT
readlat()	Read in information about the lattice.
readsym()	Read in the (crystal) symmetries in lattice coordinates
repack()	Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
rotaxang(rot)	This routine determines the axis of rotation vector (v) and the angle of rotation (th).
rotsym(n_shells, shells, n_symm, ind, basis, ...)	Rotates the symmetry matrices into basis defined by the T unitary matrix the outputted projectors are rotated to the irreducible representation and then reduced in size to the orbitals used to construct the projectors.
sort_dft_eigvalues(n_spin_blocs, SO, n_k, ...)	Rearranges the energy eigenvalue arrays into TRIQS format
split_string(line)	This removes the excess information after ':' of the string read in from the file
split_string2(line, str)	This removes the excess information after 'str' of the string read in from the file
split_string3(line)	This removes the excess information after '(' of the string read in from the file
symlat_to_complex_harmonics(nsym, n_shells, ...)	This calculates the Elk (crystal) symmetries in complex spherical harmonics This follows the methodology used in Elk's rotzflm, ylmrot and ylmroty routines.
update_so_quatities(n_shells, shells, ...[, sym])	Changes the array sizes and elements for arrays used in spin-orbit coupled calculations.
v3frac(v, eps)	This finds the fractional part of 3-vector v components.
ylmrot(p, angi, l)	calculates the rotation matrix in complex spherical harmonics for l.
ylmroty(beta, l)	returns the rotation matrix around the y-axis with angle beta.
zyz_euler(rot)	This calculates the Euler angles of matrix rot in the y-convention.