Documentation for module optimize_basis_utils

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source: optimize_basis_utils.F
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public Subroutines/Functions:

returns a mapping from the calculation id to the trainings set id and basis combination id
initialize all parts of the optimization type and read input settings
Regenerate the basis sets from reference 0 after an update from the optimizer to reference was performed, and print basis file if required

SUBROUTINEget_set_and_basis_id(calc_id, opt_bas, set_id, bas_id)

returns a mapping from the calculation id to the trainings set id and basis combination id

Arguments:
INTEGER
:: calc_id ...
:: opt_bas ...
INTEGER
:: set_id ...
INTEGER
:: bas_id ...

SUBROUTINEoptimize_basis_init_read_input(opt_bas, root_section, para_env)

initialize all parts of the optimization type and read input settings

Arguments:
:: opt_bas ...
POINTER
:: root_section ...
POINTER
:: para_env ...

SUBROUTINEupdate_derived_basis_sets(opt_bas, write_it, output_file, para_env)

Regenerate the basis sets from reference 0 after an update from the optimizer to reference was performed, and print basis file if required

Arguments:
:: opt_bas ...
LOGICAL
:: write_it ...
:: output_file ...
POINTER
:: para_env ...