atom_types::atom_type Type Reference

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

Data Fields
integer	z = 0
integer	zcore = 0
logical	pp_calc = .FALSE.
logical	do_zmp = .FALSE.
logical	doread = .FALSE.
logical	read_vxc = .FALSE.
logical	dm = .FALSE.
character(len=default_string_length)	ext_file = ""
character(len=default_string_length)	ext_vxc_file = ""
character(len=default_string_length)	zmp_restart_file = ""
integer	method_type = do_rks_atom
integer	relativistic = do_nonrel_atom
integer	coulomb_integral_type = do_analytic
integer	exchange_integral_type = do_analytic
real(kind=dp)	lambda = 0.0_dp
real(kind=dp)	rho_diff_integral = 0.0_dp
real(kind=dp)	weight = 0.0_dp
real(kind=dp)	zmpgrid_tol = 0.0_dp
real(kind=dp)	zmpvxcgrid_tol = 0.0_dp
type(atom_basis_type), pointer	basis => NULL()
type(atom_potential_type), pointer	potential => NULL()
type(atom_state), pointer	state => NULL()
type(atom_integrals), pointer	integrals => NULL()
type(atom_orbitals), pointer	orbitals => NULL()
type(atom_energy_type)	energy = atom_energy_type()
type(atom_optimization_type)	optimization = atom_optimization_type()
type(section_vals_type), pointer	xc_section => NULL()
type(section_vals_type), pointer	zmp_section => NULL()
type(opmat_type), pointer	fmat => NULL()
type(atom_hfx_type)	hfx_pot = atom_hfx_type()

Detailed Description

Provides all information about an atomic kind.

Definition at line 290 of file atom_types.F.

Field Documentation

z

integer atom_types::atom_type::z = 0

Definition at line 291 of file atom_types.F.

zcore

integer atom_types::atom_type::zcore = 0

Definition at line 292 of file atom_types.F.

pp_calc

logical atom_types::atom_type::pp_calc = .FALSE.

Definition at line 293 of file atom_types.F.

do_zmp

logical atom_types::atom_type::do_zmp = .FALSE.

Definition at line 295 of file atom_types.F.

doread

logical atom_types::atom_type::doread = .FALSE.

Definition at line 295 of file atom_types.F.

read_vxc

logical atom_types::atom_type::read_vxc = .FALSE.

Definition at line 295 of file atom_types.F.

dm

logical atom_types::atom_type::dm = .FALSE.

Definition at line 295 of file atom_types.F.

ext_file

character(len=default_string_length) atom_types::atom_type::ext_file = ""

Definition at line 296 of file atom_types.F.

ext_vxc_file

character(len=default_string_length) atom_types::atom_type::ext_vxc_file = ""

Definition at line 296 of file atom_types.F.

zmp_restart_file

character(len=default_string_length) atom_types::atom_type::zmp_restart_file = ""

Definition at line 296 of file atom_types.F.

method_type

integer atom_types::atom_type::method_type = do_rks_atom

Definition at line 299 of file atom_types.F.

relativistic

integer atom_types::atom_type::relativistic = do_nonrel_atom

Definition at line 300 of file atom_types.F.

coulomb_integral_type

integer atom_types::atom_type::coulomb_integral_type = do_analytic

Definition at line 301 of file atom_types.F.

exchange_integral_type

integer atom_types::atom_type::exchange_integral_type = do_analytic

Definition at line 302 of file atom_types.F.

lambda

real(kind=dp) atom_types::atom_type::lambda = 0.0_dp

Definition at line 304 of file atom_types.F.

rho_diff_integral

real(kind=dp) atom_types::atom_type::rho_diff_integral = 0.0_dp

Definition at line 305 of file atom_types.F.

weight

real(kind=dp) atom_types::atom_type::weight = 0.0_dp

Definition at line 306 of file atom_types.F.

zmpgrid_tol

real(kind=dp) atom_types::atom_type::zmpgrid_tol = 0.0_dp

Definition at line 306 of file atom_types.F.

zmpvxcgrid_tol

real(kind=dp) atom_types::atom_type::zmpvxcgrid_tol = 0.0_dp

Definition at line 306 of file atom_types.F.

basis

type(atom_basis_type), pointer atom_types::atom_type::basis => NULL()

Definition at line 308 of file atom_types.F.

potential

type(atom_potential_type), pointer atom_types::atom_type::potential => NULL()

Definition at line 309 of file atom_types.F.

state

type(atom_state), pointer atom_types::atom_type::state => NULL()

Definition at line 310 of file atom_types.F.

integrals

type(atom_integrals), pointer atom_types::atom_type::integrals => NULL()

Definition at line 311 of file atom_types.F.

orbitals

type(atom_orbitals), pointer atom_types::atom_type::orbitals => NULL()

Definition at line 312 of file atom_types.F.

energy

type(atom_energy_type) atom_types::atom_type::energy = atom_energy_type()

Definition at line 313 of file atom_types.F.

optimization

type(atom_optimization_type) atom_types::atom_type::optimization = atom_optimization_type()

Definition at line 314 of file atom_types.F.

xc_section

type(section_vals_type), pointer atom_types::atom_type::xc_section => NULL()

Definition at line 315 of file atom_types.F.

zmp_section

type(section_vals_type), pointer atom_types::atom_type::zmp_section => NULL()

Definition at line 315 of file atom_types.F.

fmat

type(opmat_type), pointer atom_types::atom_type::fmat => NULL()

Definition at line 316 of file atom_types.F.

hfx_pot

type(atom_hfx_type) atom_types::atom_type::hfx_pot = atom_hfx_type()

Definition at line 317 of file atom_types.F.

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The documentation for this type was generated from the following file:

• atom_types.F