Functions/Subroutines
subroutine, public	modify_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

subroutine, public	allocate_mo_sets (qs_env)
	...

subroutine, public	calculate_ks_matrix (qs_env)
	...

subroutine, public	calculate_overlap_inverse (matrix_s, matrix_s_inv, para_env, context)
	...

subroutine, public	update_basis_set (opt_bas, bas_id, basis_type, qs_env)
	...

Function/Subroutine Documentation

◆ modify_input_settings()

subroutine, public optbas_fenv_manipulation::modify_input_settings	(	type(basis_optimization_type)	basis_optimization,
		integer	bas_id,
		type(section_vals_type), pointer	input_file
	)

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

Parameters

Definition at line 80 of file optbas_fenv_manipulation.F.

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subroutine, public optbas_fenv_manipulation::allocate_mo_sets ( type(qs_environment_type), pointer qs_env )

...

Parameters

qs_env ...

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subroutine, public optbas_fenv_manipulation::calculate_ks_matrix ( type(qs_environment_type), pointer qs_env )

...

Parameters

qs_env ...

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subroutine, public optbas_fenv_manipulation::calculate_overlap_inverse	(	type(dbcsr_type), pointer	matrix_s,
		type(cp_fm_type), intent(out)	matrix_s_inv,
		type(mp_para_env_type), pointer	para_env,
		type(cp_blacs_env_type), pointer	context
	)

...

Parameters

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subroutine, public optbas_fenv_manipulation::update_basis_set	(	type(basis_optimization_type)	opt_bas,
		integer	bas_id,
		character(*)	basis_type,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

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