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)[source]
Conversion from Elk output to an hdf5 file that can be used as input for the SumkDFT class.
Methods
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Initialise the class. |
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Calculate the rotation SU(2) matrix - see Elk's axangsu2 routine. |
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Check the charge density below the correlated energy window and up to the Fermi level |
Reads the appropriate files and stores the data for the bands_subgrp in the hdf5 archive. |
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Reads the appropriate files and stores the data for the cont_subgrp in the hdf5 archive. |
Reads the appropriate files and stores the data for the |
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Reads the necessary information for transport calculations on: |
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Determine the equivalence of correlated shells. |
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Current version calculates the transformation matrix T to convert the inputs from spherical harmonics to the cubic basis (as used in TRIQS and Wien2k). |
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Determines the irreducible representation used for projection calculation. |
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Generate the atom permutations per symmetry. |
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This function reads the contents of EIGVAL.OUT and EFERMI.OUT |
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Returns a generator that yields all numbers in the Fortran file as float, with possible replacements. |
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Returns a generator that yields all numbers in the Fortran file as float, with possible replacements. |
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Returns a generator that yields all numbers in the Fortran file as float, with possible replacements. |
This function reads the contents of GEOMETRY.OUT |
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This function reads the contents of KPOINTS.OUT |
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This function reads the contents of PROJ.OUT and returns them for general use. |
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This function reads the contents of WANPROJ_L**_S**_A****.OUT |
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Read in information about the lattice. |
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Read in the (crystal) symmetries in lattice coordinates |
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Calls the h5repack routine in order to reduce the file size of the hdf5 archive. |
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This routine determines the axis of rotation vector (v) and the angle of rotation (th). |
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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. |
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Rearranges the energy eigenvalue arrays into TRIQS format |
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This removes the excess information after ':' of the string read in from the file |
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This removes the excess information after 'str' of the string read in from the file |
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This removes the excess information after '(' of the string read in from the file |
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This calculates the Elk (crystal) symmetries in complex spherical harmonics This follows the methodology used in Elk's rotzflm, ylmrot and ylmroty routines. |
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Changes the array sizes and elements for arrays used in spin-orbit coupled calculations. |
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This finds the fractional part of 3-vector v components. |
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calculates the rotation matrix in complex spherical harmonics for l. |
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returns the rotation matrix around the y-axis with angle beta. |
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This calculates the Euler angles of matrix rot in the y-convention. |