Go to the source code of this file.
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module | pao_param |
| Front-End for any PAO parametrization.
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subroutine, public | pao_param::pao_calc_ab (pao, qs_env, ls_scf_env, gradient, penalty, forces) |
| Takes current matrix_X and calculates the matrices A and B. More...
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subroutine, public | pao_param::pao_param_init (pao, qs_env) |
| Initialize PAO parametrization. More...
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subroutine, public | pao_param::pao_param_finalize (pao) |
| Finalize PAO parametrization. More...
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subroutine, public | pao_param::pao_param_count (pao, qs_env, ikind, nparams) |
| Returns the number of parameters for given atomic kind. More...
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subroutine, public | pao_param::pao_param_initial_guess (pao, qs_env) |
| Fills matrix_X with an initial guess. More...
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