soft_basis_set Namespace Reference

Functions
subroutine, public	create_soft_basis (orb_basis, soft_basis, eps_fit, rc, paw_atom, paw_type_forced, gpw_type_forced, error)
	create the soft basis from a GTO basis
Variables
CHARACTER(len=*), parameter, private	moduleN = 'soft_basis_set'
INTEGER, parameter	max_name_length = 60

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Detailed Description

History

none

Author:

MI (08.01.2004)

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Function Documentation

subroutine,public soft_basis_set::create_soft_basis	(	TYPE(gto_basis_set_type),pointer	orb_basis,
		TYPE(gto_basis_set_type),pointer	soft_basis,
		REAL(dp),intent(in)	eps_fit,
		REAL(dp),intent(in)	rc,
		LOGICAL,intent(out)	paw_atom,
		LOGICAL,intent(in)	paw_type_forced,
		LOGICAL,intent(in)	gpw_type_forced,
		TYPE(cp_error_type),intent(inout)	error
	)

create the soft basis from a GTO basis

Version:

1.0

Definition at line 49 of file soft_basis_set.f90.

References orbital_symbols::cgf_symbol(), CPPostcondition, error, qs_util::exp_radius(), basis_set_types::get_gto_basis_set(), and orbital_pointers::indco.

Referenced by atomic_kind_types::init_gapw_basis_set(), and lri_environment_types::lri_basis_init().

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Variable Documentation

INTEGER,parameter soft_basis_set::max_name_length = 60

Definition at line 37 of file soft_basis_set.f90.

CHARACTER(len=*),parameter,private soft_basis_set::moduleN = 'soft_basis_set'

Definition at line 35 of file soft_basis_set.f90.