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

Data Types
type	atom_basis_type
	Provides all information about a basis set. More...

type	atom_ecppot_type

type	atom_gthpot_type
	Provides all information about a pseudopotential. More...

type	atom_hfx_type
	Provides info about hartree-fock exchange (For now, we only support potentials that can be represented with Coulomb and longrange-coulomb potential) More...

type	atom_integrals

type	atom_optimization_type
	Information on optimization procedure. More...

type	atom_orbitals
	Holds atomic orbitals and energies. More...

type	atom_p_type

type	atom_potential_type

type	atom_sgppot_type

type	atom_state
	Provides all information on states and occupation. More...

type	atom_type
	Provides all information about an atomic kind. More...

type	eri
	Holds atomic integrals. More...

type	opgrid_type
	Operator grids. More...

type	opmat_type
	Operator matrices. More...

interface	read_ecp_potential

Functions/Subroutines
subroutine, public	init_atom_basis (basis, basis_section, zval, btyp)
	Initialize the basis for the atomic code.

subroutine, public	init_atom_basis_default_pp (basis)
	...

subroutine, public	atom_basis_gridrep (basis, gbasis, r, rab)
	...

subroutine, public	release_atom_basis (basis)
	...

subroutine, public	create_atom_type (atom)
	...

subroutine, public	release_atom_type (atom)
	...

subroutine, public	set_atom (atom, basis, state, integrals, orbitals, potential, zcore, pp_calc, do_zmp, doread, read_vxc, method_type, relativistic, coulomb_integral_type, exchange_integral_type, fmat)
	...

subroutine, public	create_atom_orbs (orbs, mbas, mo)
	...

subroutine, public	release_atom_orbs (orbs)
	...

subroutine, public	setup_hf_section (hf_frac, do_hfx, atom, xc_section, extype)
	...

subroutine, public	create_opmat (opmat, n, lmax)
	...

subroutine, public	release_opmat (opmat)
	...

subroutine, public	create_opgrid (opgrid, grid)
	...

subroutine, public	release_opgrid (opgrid)
	...

subroutine, public	clementi_geobas (zval, cval, aval, ngto, ival)
	...

subroutine, public	read_atom_opt_section (optimization, opt_section)
	...

subroutine, public	init_atom_potential (potential, potential_section, zval)
	...

subroutine, public	release_atom_potential (potential)
	...

logical function, public	atom_compare_grids (grid1, grid2)
	...

Variables
integer, parameter, public	lmat = 5

integer, parameter, public	gto_basis = 100

integer, parameter, public	cgto_basis = 101

integer, parameter, public	sto_basis = 102

integer, parameter, public	num_basis = 103

Detailed Description

Define the atom type and its sub types.

Author: jgh

Date: 03.03.2008

Version: 1.0

Function/Subroutine Documentation

◆ init_atom_basis()

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
	)

Initialize the basis for the atomic code.

Parameters

basis	...
basis_section	...
zval	...
btyp	...

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 382 of file atom_types.F.

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◆ init_atom_basis_default_pp()

subroutine, public atom_types::init_atom_basis_default_pp ( type(atom_basis_type), intent(inout) basis )

...

Parameters

basis ...

Definition at line 720 of file atom_types.F.

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◆ atom_basis_gridrep()

subroutine, public atom_types::atom_basis_gridrep	(	type(atom_basis_type), intent(in)	basis,
		type(atom_basis_type), intent(inout)	gbasis,
		real(kind=dp), dimension(:), intent(in)	r,
		real(kind=dp), dimension(:), intent(in)	rab
	)

...

Parameters

basis	...
gbasis	...
r	...
rab	...

Definition at line 797 of file atom_types.F.

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◆ release_atom_basis()

subroutine, public atom_types::release_atom_basis ( type(atom_basis_type), intent(inout) basis )

...

Parameters

basis ...

Definition at line 930 of file atom_types.F.

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◆ create_atom_type()

subroutine, public atom_types::create_atom_type ( type(atom_type), pointer atom )

...

Parameters

atom ...

Definition at line 964 of file atom_types.F.

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◆ release_atom_type()

subroutine, public atom_types::release_atom_type ( type(atom_type), pointer atom )

...

Parameters

atom ...

Definition at line 988 of file atom_types.F.

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◆ set_atom()

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,
		logical, intent(in), optional	do_zmp,
		logical, intent(in), optional	doread,
		logical, intent(in), optional	read_vxc,
		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(opmat_type), optional, pointer	fmat
	)

...

Parameters

atom	...
basis	...
state	...
integrals	...
orbitals	...
potential	...
zcore	...
pp_calc	...
do_zmp	...
doread	...
read_vxc	...
method_type	...
relativistic	...
coulomb_integral_type	...
exchange_integral_type	...
fmat	...

Definition at line 1028 of file atom_types.F.

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◆ create_atom_orbs()

subroutine, public atom_types::create_atom_orbs	(	type(atom_orbitals), pointer	orbs,
		integer, intent(in)	mbas,
		integer, intent(in)	mo
	)

...

Parameters

orbs	...
mbas	...
mo	...

Definition at line 1075 of file atom_types.F.

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◆ release_atom_orbs()

subroutine, public atom_types::release_atom_orbs ( type(atom_orbitals), pointer orbs )

...

Parameters

orbs ...

Definition at line 1124 of file atom_types.F.

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◆ setup_hf_section()

subroutine, public atom_types::setup_hf_section	(	real(kind=dp), intent(out)	hf_frac,
		logical, intent(out)	do_hfx,
		type(atom_type), intent(in), pointer	atom,
		type(section_vals_type), pointer	xc_section,
		integer, intent(in)	extype
	)

...

Parameters

hf_frac	...
do_hfx	...
atom	...
xc_section	...
extype	...

Definition at line 1190 of file atom_types.F.

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◆ create_opmat()

subroutine, public atom_types::create_opmat	(	type(opmat_type), pointer	opmat,
		integer, dimension(0:lmat), intent(in)	n,
		integer, intent(in), optional	lmax
	)

...

Parameters

opmat	...
n	...
lmax	...

Definition at line 1360 of file atom_types.F.

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◆ release_opmat()

subroutine, public atom_types::release_opmat ( type(opmat_type), pointer opmat )

...

Parameters

opmat ...

Definition at line 1388 of file atom_types.F.

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◆ create_opgrid()

subroutine, public atom_types::create_opgrid	(	type(opgrid_type), pointer	opgrid,
		type(grid_atom_type), pointer	grid
	)

...

Parameters

opgrid	...
grid	...

Definition at line 1405 of file atom_types.F.

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◆ release_opgrid()

subroutine, public atom_types::release_opgrid ( type(opgrid_type), pointer opgrid )

...

Parameters

opgrid ...

Definition at line 1428 of file atom_types.F.

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◆ clementi_geobas()

subroutine, public atom_types::clementi_geobas	(	integer, intent(in)	zval,
		real(dp), intent(out)	cval,
		real(dp), intent(out)	aval,
		integer, dimension(0:lmat), intent(out)	ngto,
		integer, dimension(0:lmat), intent(out)	ival
	)

...

Parameters

zval	...
cval	...
aval	...
ngto	...
ival	...

Definition at line 1448 of file atom_types.F.

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◆ read_atom_opt_section()

subroutine, public atom_types::read_atom_opt_section	(	type(atom_optimization_type), intent(inout)	optimization,
		type(section_vals_type), pointer	opt_section
	)

...

Parameters

optimization	...
opt_section	...

Definition at line 2417 of file atom_types.F.

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◆ init_atom_potential()

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
	)

...

Parameters

potential	...
potential_section	...
zval	...

Definition at line 2443 of file atom_types.F.

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◆ release_atom_potential()

subroutine, public atom_types::release_atom_potential ( type(atom_potential_type), intent(inout) potential )

...

Parameters

potential ...

Definition at line 2543 of file atom_types.F.

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◆ atom_compare_grids()

logical function, public atom_types::atom_compare_grids	(	type(grid_atom_type)	grid1,
		type(grid_atom_type)	grid2
	)

...

Parameters

grid1	...
grid2	...

Returns: ...

Definition at line 3136 of file atom_types.F.

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Variable Documentation

◆ lmat

integer, parameter, public atom_types::lmat = 5

Definition at line 67 of file atom_types.F.

◆ gto_basis

integer, parameter, public atom_types::gto_basis = 100

Definition at line 69 of file atom_types.F.

◆ cgto_basis

integer, parameter, public atom_types::cgto_basis = 101

Definition at line 69 of file atom_types.F.

◆ sto_basis

integer, parameter, public atom_types::sto_basis = 102

Definition at line 69 of file atom_types.F.

◆ num_basis

integer, parameter, public atom_types::num_basis = 103

Definition at line 69 of file atom_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ init_atom_basis()

◆ init_atom_basis_default_pp()

◆ atom_basis_gridrep()

◆ release_atom_basis()

◆ create_atom_type()

◆ release_atom_type()

◆ set_atom()

◆ create_atom_orbs()

◆ release_atom_orbs()

◆ setup_hf_section()

◆ create_opmat()

◆ release_opmat()

◆ create_opgrid()

◆ release_opgrid()

◆ clementi_geobas()

◆ read_atom_opt_section()

◆ init_atom_potential()

◆ release_atom_potential()

◆ atom_compare_grids()

Variable Documentation

◆ lmat

◆ gto_basis

◆ cgto_basis

◆ sto_basis

◆ num_basis