Go to the source code of this file.
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module | xas_restart |
| Initialize the XAS orbitals for specific core excitations Either the GS orbitals are used as initial guess, or the xas mos are read from a previous calculation. In the latter case, the core-hole potetial should be the same.
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subroutine, public | xas_restart::xas_read_restart (xas_env, xas_section, qs_env, xas_method, iatom, estate, istate) |
| Set up for reading the restart corresponding to the excitation of iatom If the corresponding restart file does not exist the GS orbitals are used as initial guess. More...
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subroutine, public | xas_restart::xas_write_restart (xas_env, xas_section, qs_env, xas_method, iatom, istate) |
| ... More...
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subroutine, public | xas_restart::xas_initialize_rho (qs_env, scf_env, scf_control) |
| Once the mos and the occupation numbers are initialized the electronic density of the excited state can be calclated. More...
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subroutine, public | xas_restart::find_excited_core_orbital (xas_env, mos, matrix_s) |
| Find the index of the core orbital that has been excited by XAS. More...
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