Define the atom type and its sub types. More...

Classes
struct	atom_basis_type
	Provides all information about a basis set. More...
struct	atom_gthpot_type
	Provides all information about a pseudopotential. More...
struct	atom_potential_type
struct	atom_state
	Provides all information on states and occupation. More...
struct	eri
	Holds atomic integrals. More...
struct	atom_integrals
struct	atom_orbitals
	Holds atomic orbitals and energies. More...
struct	opmat_type
	Operator matrices. More...
struct	opgrid_type
	Operator grids. More...
struct	atom_energy_type
	All energies. More...
struct	atom_optimization_type
	Information on optimization procedure. More...
struct	atom_type
	Provides all information about an atomic kind. More...
struct	atom_p_type
Functions
subroutine, public	init_atom_basis (basis, basis_section, zval, btyp, error)
	Initialize the basis for the atomic code.
subroutine, public	release_atom_basis (basis, error)
subroutine, public	create_atom_type (atom, error)
subroutine, public	release_atom_type (atom, error)
subroutine, public	set_atom (atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, method_type, relativistic, coulomb_integral_type, exchange_integral_type, error)
subroutine, public	create_atom_orbs (orbs, mbas, mo, error)
subroutine, public	release_atom_orbs (orbs, error)
subroutine, public	create_opmat (opmat, n, error)
subroutine, public	release_opmat (opmat, error)
subroutine, public	create_opgrid (opgrid, grid, error)
subroutine, public	release_opgrid (opgrid, error)
subroutine, public	Clementi_geobas (zval, cval, aval, ngto, ival, error)
subroutine	read_basis_set (element_symbol, basis, basis_set_name, basis_set_file, basis_section, error)
subroutine, public	read_atom_opt_section (optimization, opt_section, error)
subroutine, public	init_atom_potential (potential, potential_section, zval, error)
subroutine, public	release_atom_potential (potential, error)
subroutine	read_gth_potential (element_symbol, potential, pseudo_name, pseudo_file, potential_section, error)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'atom_types'
INTEGER, parameter, public	GTO_BASIS = 100
INTEGER, parameter, public	CGTO_BASIS = 101
INTEGER, parameter, public	STO_BASIS = 102
INTEGER, parameter, public	NUM_BASIS = 103
INTEGER, parameter, public	NO_PSEUDO = 0
INTEGER, parameter, public	GTH_PSEUDO = 1

Detailed Description

Define the atom type and its sub types.

Author:: jgh

Date:: 03.03.2008

Version:: 1.0

Function Documentation

subroutine,public atom_types::Clementi_geobas	(	INTEGER,intent(in)	zval,
		REAL(dp),intent(out)	cval,
		REAL(dp),intent(out)	aval,
		INTEGER,dimension(0:3),intent(out)	ngto,
		INTEGER,dimension(0:3),intent(out)	ival,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1031 of file atom_types.f90.

Referenced by atom_kind_orbitals::calculate_atomic_density(), and init_atom_basis().

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subroutine,public atom_types::create_atom_orbs	(	TYPE(atom_orbitals),pointer	orbs,
		INTEGER,intent(in)	mbas,
		INTEGER,intent(in)	mo,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 784 of file atom_types.f90.

References CPAssert, and CPPostcondition.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), atom_kind_orbitals::calculate_atomic_density(), and atom_kind_orbitals::calculate_atomic_orbitals().

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subroutine,public atom_types::create_atom_type	(	TYPE(atom_type),pointer	atom,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 690 of file atom_types.f90.

References CPAssert, and CPPostcondition.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), atom_kind_orbitals::calculate_atomic_density(), and atom_kind_orbitals::calculate_atomic_orbitals().

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subroutine,public atom_types::create_opgrid	(	TYPE(opgrid_type),pointer	opgrid,
		TYPE(grid_atom_type),pointer	grid,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 983 of file atom_types.f90.

References CPPostcondition.

Referenced by atom_fit::atom_fit_density(), atom_electronic_structure::calculate_atom_restricted(), and atom_electronic_structure::calculate_atom_unrestricted().

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subroutine,public atom_types::create_opmat	(	TYPE(opmat_type),pointer	opmat,
		INTEGER,dimension(0:3),intent(in)	n,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 936 of file atom_types.f90.

References CPPostcondition.

Referenced by atom_electronic_structure::calculate_atom_restricted(), and atom_electronic_structure::calculate_atom_unrestricted().

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subroutine,public atom_types::init_atom_basis	(	TYPE(atom_basis_type),intent(inout)	basis,
		TYPE(section_vals_type),pointer	basis_section,
		INTEGER,intent(in)	zval,
		CHARACTER(LEN=2)	btyp,
		TYPE(cp_error_type),intent(inout)	error
	)

Initialize the basis for the atomic code.

Note:: Highly accurate relativistic universal Gaussian basis set: Dirac-Fock-Coulomb calculations for atomic systems up to nobelium J. Chem. Phys. 101, 6829 (1994); DOI:10.1063/1.468311 G. L. Malli and A. B. F. Da Silva Department of Chemistry, Simon Fraser University, Burnaby, B.C., Canada Yasuyuki Ishikawa Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico

A universal Gaussian basis set is developed that leads to relativistic Dirac-Fock SCF energies of comparable accuracy as that obtained by the accurate numerical finite-difference method (GRASP2 package) [J. Phys. B 25, 1 (1992)]. The Gaussian-type functions of our universal basis set satisfy the relativistic boundary conditions associated with the finite nuclear model for a finite speed of light and conform to the so-called kinetic balance at the nonrelativistic limit. We attribute the exceptionally high accuracy obtained in our calculations to the fact that the representation of the relativistic dynamics of an electron in a spherical ball finite nucleus near the origin in terms of our universal Gaussian basis set is as accurate as that provided by the numerical finite-difference method. Results of the Dirac-Fock-Coulomb energies for a number of atoms up to No (Z=102) and some negative ions are presented and compared with the recent results obtained with the numerical finite-difference method and geometrical Gaussian basis sets by Parpia, Mohanty, and Clementi [J. Phys. B 25, 1 (1992)]. The accuracy of our calculations is estimated to be within a few parts in 109 for all the atomic systems studied.

Definition at line 286 of file atom_types.f90.

References qs_grid_atom::allocate_grid_atom(), CGTO_BASIS, Clementi_geobas(), input_constants::contracted_gto, CPAssert, CPPostcondition, GTO_BASIS, NUM_BASIS, periodic_table::ptable, read_basis_set(), and STO_BASIS.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), and atom_pseudo::atom_pseudo_opt().

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subroutine,public atom_types::init_atom_potential	(	TYPE(atom_potential_type),intent(inout)	potential,
		TYPE(section_vals_type),pointer	potential_section,
		INTEGER,intent(in)	zval,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 2028 of file atom_types.f90.

References CPPostcondition, periodic_table::ptable, and read_gth_potential().

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), and atom_pseudo::atom_pseudo_opt().

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subroutine,public atom_types::read_atom_opt_section	(	TYPE(atom_optimization_type),intent(inout)	optimization,
		TYPE(section_vals_type),pointer	opt_section,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 2002 of file atom_types.f90.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), and atom_pseudo::atom_pseudo_opt().

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subroutine atom_types::read_basis_set	(	CHARACTER(LEN=*),intent(in)	element_symbol,
		TYPE(atom_basis_type),intent(inout)	basis,
		CHARACTER(LEN=*),intent(in)	basis_set_name,
		CHARACTER(LEN=*),intent(in)	basis_set_file,
		TYPE(section_vals_type),pointer	basis_section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 1787 of file atom_types.f90.

References cp_linked_list_val::cp_sll_val_next(), CPPostcondition, mathconstants::dfac, error, string_utilities::remove_word(), input_section_types::section_vals_get(), and input_val_types::val_get().

Referenced by init_atom_basis().

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subroutine atom_types::read_gth_potential	(	CHARACTER(LEN=*),intent(in)	element_symbol,
		TYPE(atom_gthpot_type),intent(inout)	potential,
		CHARACTER(LEN=*),intent(in)	pseudo_name,
		CHARACTER(LEN=*),intent(in)	pseudo_file,
		TYPE(section_vals_type),pointer	potential_section,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 2100 of file atom_types.f90.

References cp_linked_list_val::cp_sll_val_next(), CPPostcondition, error, cp_parser_methods::parser_get_next_line(), string_utilities::remove_word(), input_section_types::section_vals_get(), and input_val_types::val_get().

Referenced by init_atom_potential().

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subroutine,public atom_types::release_atom_basis	(	TYPE(atom_basis_type),intent(inout)	basis,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 648 of file atom_types.f90.

References CPPostcondition.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), atom_kind_orbitals::calculate_atomic_density(), and atom_kind_orbitals::calculate_atomic_orbitals().

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subroutine,public atom_types::release_atom_orbs	(	TYPE(atom_orbitals),pointer	orbs,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 844 of file atom_types.f90.

References CPAssert, and CPPostcondition.

Referenced by release_atom_type().

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subroutine,public atom_types::release_atom_potential	(	TYPE(atom_potential_type),intent(inout)	potential,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 2089 of file atom_types.f90.

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), atom_kind_orbitals::calculate_atomic_density(), and atom_kind_orbitals::calculate_atomic_orbitals().

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subroutine,public atom_types::release_atom_type	(	TYPE(atom_type),pointer	atom,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 711 of file atom_types.f90.

References CPAssert, CPPostcondition, and release_atom_orbs().

Referenced by atom_basis::atom_basis_opt(), atom_energy::atom_energy_opt(), atom_pseudo::atom_pseudo_opt(), atom_kind_orbitals::calculate_atomic_density(), and atom_kind_orbitals::calculate_atomic_orbitals().

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subroutine,public atom_types::release_opgrid	(	TYPE(opgrid_type),pointer	opgrid,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 1009 of file atom_types.f90.

References CPPostcondition.

Referenced by atom_fit::atom_fit_density(), atom_electronic_structure::calculate_atom_restricted(), and atom_electronic_structure::calculate_atom_unrestricted().

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subroutine,public atom_types::release_opmat	(	TYPE(opmat_type),pointer	opmat,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 961 of file atom_types.f90.

References CPPostcondition.

Referenced by atom_electronic_structure::calculate_atom_restricted(), and atom_electronic_structure::calculate_atom_unrestricted().

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subroutine,public atom_types::set_atom	(	TYPE(atom_type),pointer	atom,
		TYPE(atom_basis_type),optional,pointer	basis,
		TYPE(atom_state),optional,pointer	state,
		TYPE(atom_integrals),optional,pointer	integrals,
		TYPE(atom_orbitals),optional,pointer	orbitals,
		TYPE(atom_potential_type),optional,pointer	potential,
		INTEGER,intent(in),optional	zcore,
		LOGICAL,intent(in),optional	pp_calc,
		INTEGER,intent(in),optional	method_type,
		INTEGER,intent(in),optional	relativistic,
		INTEGER,intent(in),optional	coulomb_integral_type,
		INTEGER,intent(in),optional	exchange_integral_type,
		TYPE(cp_error_type),intent(inout)	error
	)