An abstract class for species. Derived classes include jellium, all electron, and pseudopotential species. More...

Detailed Description

An abstract class for species. Derived classes include jellium, all electron, and pseudopotential species.

Definition at line 143 of file species.F90.

Inheritance diagram for species_oct_m::species_t:

Public Attributes
logical, public	has_density
	true if the species has an electronic density More...

integer, public	niwfs
	The number of initial wavefunctions. More...

integer, dimension(:, :), allocatable, public	iwf_l

integer, dimension(:, :), allocatable, public	iwf_m

integer, dimension(:, :), allocatable, public	iwf_i

integer, dimension(:, :), allocatable, public	iwf_n
	i, n, l, m as a function of iorb and ispin More...

real(real64), dimension(:), allocatable, public	iwf_j
	j as a function of iorb More...

Private Member Functions
procedure(species_is_local), deferred	is_local
	Is the species local or not. More...

procedure(species_get_iwf_radius), deferred	get_iwf_radius
	Get the wavefunction radius. More...

procedure(species_iwf_fix_qn), deferred	iwf_fix_qn
	Fix the quantum numbers. More...

procedure(species_init_potential), deferred	init_potential
	Some initialization required to get the potential. More...

procedure(species_build), deferred	build
	Build the species. More...

procedure(species_debug), deferred	debug
	Write some debug information. More...

procedure	get_label => species_label

procedure	get_index => species_index

procedure	get_zval => species_zval

procedure	get_z => species_z

procedure	get_vdw_radius => species_vdw_radius

procedure	get_mass => species_mass

procedure	get_hubbard_l => species_hubbard_l

procedure	get_hubbard_u => species_hubbard_u

procedure	get_hubbard_j => species_hubbard_j

procedure	get_hubbard_alpha => species_hubbard_alpha

procedure	set_hubbard_l => species_set_hubbard_l

procedure	set_hubbard_u => species_set_hubbard_u

procedure	set_hubbard_j => species_set_hubbard_j

procedure	set_hubbard_alpha => species_set_hubbard_alpha

procedure	get_niwfs => species_niwfs

procedure	get_iwf_ilm => species_iwf_ilm

procedure	get_iwf_n => species_iwf_n

procedure	get_iwf_j => species_iwf_j

procedure	set_mass => species_set_mass

procedure	set_vdw_radius => species_set_vdw_radius

procedure	set_z => species_set_z

procedure	set_zval => species_set_zval

procedure	get_filename => species_filename

procedure	set_filename => species_set_filename

procedure	is_full => species_is_full

procedure	is_ps => species_is_ps

procedure	is_ps_with_nlcc => species_is_ps_with_nlcc

procedure	represents_real_atom => species_represents_real_atom

procedure	is_user_defined => species_user_defined

Private Attributes
integer	index
	just a counter More...

character(len=label_len)	label
	Identifier for the species. More...

real(real64)	z
	charge of the species More...

real(real64)	z_val
	valence charge of the species – the total charge More...

real(real64)	mass
	mass, in atomic mass units (!= atomic units of mass) More...

real(real64)	vdw_radius
	vdw radius, in atomic length units. More...

character(len=max_path_len)	filename
	for the potential read from a file. More...

integer	hubbard_l
	For the DFT+U, the angular momentum for the applied U. More...

real(real64)	hubbard_u
	For the DFT+U, the effective U. More...

real(real64)	hubbard_j
	For the DFT+U, j (l-1/2 or l+1/2) More...

real(real64)	hubbard_alpha
	For the DFT+U, a potential contraining the occupations. More...

Member Function/Subroutine Documentation

◆ is_local()

procedure(species_is_local), deferred species_oct_m::species_t::is_local

private

Is the species local or not.

Definition at line 169 of file species.F90.

◆ get_iwf_radius()

procedure(species_get_iwf_radius), deferred species_oct_m::species_t::get_iwf_radius

private

Get the wavefunction radius.

Definition at line 170 of file species.F90.

◆ iwf_fix_qn()

procedure(species_iwf_fix_qn), deferred species_oct_m::species_t::iwf_fix_qn

private

Fix the quantum numbers.

Definition at line 171 of file species.F90.

◆ init_potential()

procedure(species_init_potential), deferred species_oct_m::species_t::init_potential

private

Some initialization required to get the potential.

Definition at line 172 of file species.F90.

◆ build()

procedure(species_build), deferred species_oct_m::species_t::build

private

Build the species.

Definition at line 173 of file species.F90.

◆ debug()

procedure(species_debug), deferred species_oct_m::species_t::debug

private

Write some debug information.

Definition at line 176 of file species.F90.

◆ get_label()

procedure species_oct_m::species_t::get_label

private

Definition at line 177 of file species.F90.

◆ get_index()

procedure species_oct_m::species_t::get_index

private

Definition at line 178 of file species.F90.

◆ get_zval()

procedure species_oct_m::species_t::get_zval

private

Definition at line 179 of file species.F90.

◆ get_z()

procedure species_oct_m::species_t::get_z

private

Definition at line 180 of file species.F90.

◆ get_vdw_radius()

procedure species_oct_m::species_t::get_vdw_radius

private

Definition at line 181 of file species.F90.

◆ get_mass()

procedure species_oct_m::species_t::get_mass

private

Definition at line 182 of file species.F90.

◆ get_hubbard_l()

procedure species_oct_m::species_t::get_hubbard_l

private

Definition at line 183 of file species.F90.

◆ get_hubbard_u()

procedure species_oct_m::species_t::get_hubbard_u

private

Definition at line 184 of file species.F90.

◆ get_hubbard_j()

procedure species_oct_m::species_t::get_hubbard_j

private

Definition at line 185 of file species.F90.

◆ get_hubbard_alpha()

procedure species_oct_m::species_t::get_hubbard_alpha

private

Definition at line 186 of file species.F90.

◆ set_hubbard_l()

procedure species_oct_m::species_t::set_hubbard_l

private

Definition at line 187 of file species.F90.

◆ set_hubbard_u()

procedure species_oct_m::species_t::set_hubbard_u

private

Definition at line 188 of file species.F90.

◆ set_hubbard_j()

procedure species_oct_m::species_t::set_hubbard_j

private

Definition at line 189 of file species.F90.

◆ set_hubbard_alpha()

procedure species_oct_m::species_t::set_hubbard_alpha

private

Definition at line 190 of file species.F90.

◆ get_niwfs()

procedure species_oct_m::species_t::get_niwfs

private

Definition at line 191 of file species.F90.

◆ get_iwf_ilm()

procedure species_oct_m::species_t::get_iwf_ilm

private

Definition at line 192 of file species.F90.

◆ get_iwf_n()

procedure species_oct_m::species_t::get_iwf_n

private

Definition at line 193 of file species.F90.

◆ get_iwf_j()

procedure species_oct_m::species_t::get_iwf_j

private

Definition at line 194 of file species.F90.

◆ set_mass()

procedure species_oct_m::species_t::set_mass

private

Definition at line 195 of file species.F90.

◆ set_vdw_radius()

procedure species_oct_m::species_t::set_vdw_radius

private

Definition at line 196 of file species.F90.

◆ set_z()

procedure species_oct_m::species_t::set_z

private

Definition at line 197 of file species.F90.

◆ set_zval()

procedure species_oct_m::species_t::set_zval

private

Definition at line 198 of file species.F90.

◆ get_filename()

procedure species_oct_m::species_t::get_filename

private

Definition at line 199 of file species.F90.

◆ set_filename()

procedure species_oct_m::species_t::set_filename

private

Definition at line 200 of file species.F90.

◆ is_full()

procedure species_oct_m::species_t::is_full

private

Definition at line 201 of file species.F90.

◆ is_ps()

procedure species_oct_m::species_t::is_ps

private

Definition at line 202 of file species.F90.

◆ is_ps_with_nlcc()

procedure species_oct_m::species_t::is_ps_with_nlcc

private

Definition at line 203 of file species.F90.

◆ represents_real_atom()

procedure species_oct_m::species_t::represents_real_atom

private

Definition at line 204 of file species.F90.

◆ is_user_defined()

procedure species_oct_m::species_t::is_user_defined

private

Definition at line 205 of file species.F90.

Member Data Documentation

◆ index

integer species_oct_m::species_t::index

private

just a counter

Definition at line 145 of file species.F90.

◆ label

character(len=label_len) species_oct_m::species_t::label

private

Identifier for the species.

Definition at line 147 of file species.F90.

◆ z

real(real64) species_oct_m::species_t::z

private

charge of the species

Definition at line 148 of file species.F90.

◆ z_val

real(real64) species_oct_m::species_t::z_val

private

valence charge of the species – the total charge

Definition at line 149 of file species.F90.

◆ mass

real(real64) species_oct_m::species_t::mass

private

mass, in atomic mass units (!= atomic units of mass)

Definition at line 151 of file species.F90.

◆ vdw_radius

real(real64) species_oct_m::species_t::vdw_radius

private

vdw radius, in atomic length units.

Definition at line 152 of file species.F90.

◆ has_density

logical, public species_oct_m::species_t::has_density

true if the species has an electronic density

Definition at line 154 of file species.F90.

◆ filename

character(len=max_path_len) species_oct_m::species_t::filename

private

for the potential read from a file.

Definition at line 156 of file species.F90.

◆ niwfs

integer, public species_oct_m::species_t::niwfs

The number of initial wavefunctions.

Definition at line 159 of file species.F90.

◆ iwf_l

integer, dimension(:, :), allocatable, public species_oct_m::species_t::iwf_l

Definition at line 160 of file species.F90.

◆ iwf_m

integer, dimension(:, :), allocatable, public species_oct_m::species_t::iwf_m

Definition at line 160 of file species.F90.

◆ iwf_i

integer, dimension(:, :), allocatable, public species_oct_m::species_t::iwf_i

Definition at line 160 of file species.F90.

◆ iwf_n

integer, dimension(:, :), allocatable, public species_oct_m::species_t::iwf_n

i, n, l, m as a function of iorb and ispin

Definition at line 160 of file species.F90.

◆ iwf_j

real(real64), dimension(:), allocatable, public species_oct_m::species_t::iwf_j

j as a function of iorb

Definition at line 161 of file species.F90.

◆ hubbard_l

integer species_oct_m::species_t::hubbard_l

private

For the DFT+U, the angular momentum for the applied U.

Definition at line 163 of file species.F90.

◆ hubbard_u

real(real64) species_oct_m::species_t::hubbard_u

private

For the DFT+U, the effective U.

Definition at line 164 of file species.F90.

◆ hubbard_j

real(real64) species_oct_m::species_t::hubbard_j

private

For the DFT+U, j (l-1/2 or l+1/2)

Definition at line 165 of file species.F90.

◆ hubbard_alpha

real(real64) species_oct_m::species_t::hubbard_alpha

private

For the DFT+U, a potential contraining the occupations.

Definition at line 166 of file species.F90.

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

species/species.F90

Detailed Description

Public Attributes

Private Member Functions

Private Attributes

Member Function/Subroutine Documentation

◆ is_local()

◆ get_iwf_radius()

◆ iwf_fix_qn()

◆ init_potential()

◆ build()

◆ debug()

◆ get_label()

◆ get_index()

◆ get_zval()

◆ get_z()

◆ get_vdw_radius()

◆ get_mass()

◆ get_hubbard_l()

◆ get_hubbard_u()

◆ get_hubbard_j()

◆ get_hubbard_alpha()

◆ set_hubbard_l()

◆ set_hubbard_u()

◆ set_hubbard_j()

◆ set_hubbard_alpha()

◆ get_niwfs()

◆ get_iwf_ilm()

◆ get_iwf_n()

◆ get_iwf_j()

◆ set_mass()

◆ set_vdw_radius()

◆ set_z()

◆ set_zval()

◆ get_filename()

◆ set_filename()

◆ is_full()

◆ is_ps()

◆ is_ps_with_nlcc()

◆ represents_real_atom()

◆ is_user_defined()

Member Data Documentation

◆ index

◆ label

◆ z

◆ z_val

◆ mass

◆ vdw_radius

◆ has_density

◆ filename

◆ niwfs

◆ iwf_l

◆ iwf_m

◆ iwf_i

◆ iwf_n

◆ iwf_j

◆ hubbard_l

◆ hubbard_u

◆ hubbard_j

◆ hubbard_alpha