Go to the source code of this file.
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module | pao_param_gth |
| Parametrization based on GTH pseudo potentials.
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subroutine, public | pao_param_gth::pao_param_init_gth (pao, qs_env) |
| Initialize the linear potential parametrization. More...
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subroutine, public | pao_param_gth::pao_param_finalize_gth (pao) |
| Finalize the GTH potential parametrization. More...
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subroutine, public | pao_param_gth::pao_calc_ab_gth (pao, qs_env, ls_scf_env, gradient, penalty) |
| Takes current matrix_X and calculates the matrices A and B. More...
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subroutine, public | pao_param_gth::pao_param_count_gth (qs_env, ikind, nparams) |
| Returns the number of parameters for given atomic kind. More...
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subroutine, public | pao_param_gth::pao_param_initguess_gth (pao) |
| Calculate initial guess for matrix_X. More...
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