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module | xas_methods |
| driver for the xas calculation and xas_scf for the tp method
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subroutine, public | xas_methods::xas (qs_env, dft_control) |
| Driver for xas calculations The initial mos are prepared A loop on the atoms to be excited is started For each atom the state to be excited is identified An scf optimization using the TP scheme or TD-DFT is used to evaluate the spectral energies and oscillator strengths. More...
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subroutine, public | xas_methods::calc_stogto_overlap (base_a, base_b, matrix) |
| ... More...
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