optbas_fenv_manipulation Module Reference

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 More...
subroutine, public	allocate_mo_sets (qs_env)
	... More...
subroutine, public	calculate_ks_matrix (qs_env)
	... More...
subroutine, public	calculate_overlap_inverse (matrix_s, matrix_s_inv, para_env, context)
	... More...
subroutine, public	update_basis_set (opt_bas, bas_id, basis_type, qs_env)
	... More...

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

basis_optimization	...
bas_id	...
input_file	...

Author

Florian Schiffmann

Definition at line 80 of file optbas_fenv_manipulation.F.

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allocate_mo_sets()

subroutine, public optbas_fenv_manipulation::allocate_mo_sets

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

Definition at line 155 of file optbas_fenv_manipulation.F.

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calculate_ks_matrix()

subroutine, public optbas_fenv_manipulation::calculate_ks_matrix

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

Definition at line 199 of file optbas_fenv_manipulation.F.

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calculate_overlap_inverse()

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

matrix_s	...
matrix_s_inv	...
para_env	...
context	...

Definition at line 229 of file optbas_fenv_manipulation.F.

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update_basis_set()

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

opt_bas	...
bas_id	...
basis_type	...
qs_env	...

Definition at line 262 of file optbas_fenv_manipulation.F.

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