Go to the source code of this file.
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module | qs_core_energies |
| Calculation of the energies concerning the core charge distribution.
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subroutine, public | qs_core_energies::calculate_ecore_overlap (qs_env, para_env, calculate_forces, molecular, E_overlap_core, atecc) |
| Calculate the overlap energy of the core charge distribution. More...
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subroutine, public | qs_core_energies::calculate_ecore_self (qs_env, E_self_core, atecc) |
| Calculate the self energy of the core charge distribution. More...
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subroutine, public | qs_core_energies::calculate_ecore_alpha (qs_env, alpha, atecc) |
| Calculate the overlap and self energy of the core charge distribution for a given alpha Use a minimum image convention and double loop over all atoms. More...
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