triqs_dft_tools.converters.elktools.elk_converter_tools.ElkConverterTools
- class triqs_dft_tools.converters.elktools.elk_converter_tools.ElkConverterTools[source]
Conversion Tools required to help covert Elk outputs into the TRIQS format.
Methods
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Calculate the rotation SU(2) matrix - see Elk's axangsu2 routine. |
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Generate the atom permutations per symmetry. |
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This routine determines the axis of rotation vector (v) and the angle of rotation (th). |
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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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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. |