Calculate ntrinsic atomic orbitals and analyze wavefunctions. More...

Functions/Subroutines
subroutine, public	iao_set_default (iao_env)
	...

subroutine, public	iao_read_input (iao_env, iao_section, cell)
	...

subroutine, public	organise_printout_for_rose (qs_env, orb_basis_set_list)
	Prints fragmented overlap matrices for interface with ROSE.

subroutine, public	print_fragment_association (qs_env, moments, unit_nr)
	Associates IBO centers to fragments.

Detailed Description

Calculate ntrinsic atomic orbitals and analyze wavefunctions.

Function/Subroutine Documentation

subroutine, public iao_types::iao_set_default ( type(iao_env_type), intent(inout) iao_env )

...

Parameters

iao_env ...

Definition at line 105 of file iao_types.F.

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subroutine, public iao_types::iao_read_input	(	type(iao_env_type), intent(inout)	iao_env,
		type(section_vals_type), pointer	iao_section,
		type(cell_type), optional	cell
	)

...

Parameters

Definition at line 147 of file iao_types.F.

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subroutine, public iao_types::organise_printout_for_rose	(	type(qs_environment_type), pointer	qs_env,
		type(gto_basis_set_p_type), dimension(:), intent(in), pointer	orb_basis_set_list
	)

Prints fragmented overlap matrices for interface with ROSE.

Parameters

qs_env	...
orb_basis_set_list	...

Definition at line 209 of file iao_types.F.

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subroutine, public iao_types::print_fragment_association	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:, :, :), intent(in)	moments,
		integer, intent(in), optional	unit_nr
	)

Associates IBO centers to fragments.

Parameters

Definition at line 330 of file iao_types.F.

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