Documentation for module optbas_fenv_manipulation

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source: optbas_fenv_manipulation.F
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public Subroutines/Functions:

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change settings in the training input files to initialize all needed structures and adjust settings to basis optimization
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SUBROUTINEallocate_mo_sets(qs_env)

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Arguments:
POINTER
:: qs_env ...

SUBROUTINEcalculate_ks_matrix(qs_env)

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Arguments:
POINTER
:: qs_env ...

SUBROUTINEcalculate_overlap(ks_env, s_type)

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Arguments:
POINTER
:: ks_env ...
CHARACTER(*)
:: s_type ...

SUBROUTINEcalculate_overlap_inverse(matrix_s, matrix_s_inv, para_env, context)

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Arguments:
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
TYPE(cp_fm_type),
POINTER
:: matrix_s_inv ...
POINTER
:: para_env ...
POINTER
:: context ...

SUBROUTINEcreate_opt_admm_env(qs_env)

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Arguments:
POINTER
:: qs_env ...

SUBROUTINEmodify_input_settings(basis_optimization, bas_id, input_file)

change settings in the training input files to initialize all needed structures and adjust settings to basis optimization

Arguments:
:: basis_optimization ...
INTEGER
:: bas_id ...
POINTER
:: input_file ...

SUBROUTINEupdate_basis_set(opt_bas, bas_id, qs_env)

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Arguments:
:: opt_bas ...
INTEGER
:: bas_id ...
POINTER
:: qs_env ...