Detailed Description

Definition at line 147 of file pseudopotential.F90.

Inheritance diagram for pseudopotential_oct_m::pseudopotential_t:

Public Attributes
type(ps_t), allocatable, public	ps

integer, public	pseudopotential_set_id
	to which set this pseudopotential belongs More...

logical, public	pseudopotential_set_initialized

type(pseudo_set_t), public	pseudopotential_set

Public Attributes inherited from species_oct_m::species_t
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	has_nlcc => pseudopotential_has_nlcc

procedure	x_functional => pseudopotential_x_functional

procedure	c_functional => pseudopotential_c_functional

procedure	get_radius => pseudopotential_get_radius
	Return radius of the pseudopotential if this is a pseudo, zero otherwise. More...

procedure	iwf_fix_qn => pseudopotential_iwf_fix_qn
	set up quantum numbers of orbitals More...

procedure	get_iwf_radius => pseudopotential_get_iwf_radius
	Return radius outside which orbital is less than threshold value 0.001. More...

procedure	is_local => pseudopotential_is_local

procedure	debug => pseudopotential_debug

procedure	build => pseudopotential_build

procedure	init_potential => pseudopotential_init_potential
	This routine performs some operations on the pseudopotential functions (filtering, etc), some of which depend on the grid cutoff value. More...

procedure	get_user_lmax => pseudopotential_get_user_lmax

procedure	get_user_lloc => pseudopotential_get_user_lloc

procedure	set_user_lmax => pseudopotential_set_user_lmax

procedure	set_user_lloc => pseudopotential_set_user_lloc

procedure	is_ps => pseudopotential_is_ps
	Is the species a pseudopotential derived class or not. More...

procedure	is_ps_with_nlcc => pseudopotential_is_ps_with_nlcc
	Is the species a pseudopotential derived class or not with nlcc. More...

procedure	represents_real_atom => pseudopotential_represents_real_atom
	Is the species representing an atomic species or not. More...

final	pseudopotential_finalize

Private Attributes
integer	type
	PSPIO or internal pseudopotential. More...

logical	nlcc
	true if we have non-local core corrections More...

integer	user_lmax
	For the TM pseudos, user defined lmax. More...

integer	user_llocal
	For the TM pseudos, used defined llocal. More...

Member Function/Subroutine Documentation

◆ has_nlcc()

procedure pseudopotential_oct_m::pseudopotential_t::has_nlcc

private

Definition at line 163 of file pseudopotential.F90.

◆ x_functional()

procedure pseudopotential_oct_m::pseudopotential_t::x_functional

private

Definition at line 164 of file pseudopotential.F90.

◆ c_functional()

procedure pseudopotential_oct_m::pseudopotential_t::c_functional

private

Definition at line 165 of file pseudopotential.F90.

◆ get_radius()

procedure pseudopotential_oct_m::pseudopotential_t::get_radius

private

Return radius of the pseudopotential if this is a pseudo, zero otherwise.

Definition at line 166 of file pseudopotential.F90.

◆ iwf_fix_qn()

procedure pseudopotential_oct_m::pseudopotential_t::iwf_fix_qn

private

set up quantum numbers of orbitals

Definition at line 167 of file pseudopotential.F90.

◆ get_iwf_radius()

procedure pseudopotential_oct_m::pseudopotential_t::get_iwf_radius

private

Return radius outside which orbital is less than threshold value 0.001.

Parameters

[in]	ii	principal quantum number
[in]	is	spin component

Definition at line 168 of file pseudopotential.F90.

◆ is_local()

procedure pseudopotential_oct_m::pseudopotential_t::is_local

private

Definition at line 169 of file pseudopotential.F90.

◆ debug()

procedure pseudopotential_oct_m::pseudopotential_t::debug

private

Definition at line 170 of file pseudopotential.F90.

◆ build()

procedure pseudopotential_oct_m::pseudopotential_t::build

private

Definition at line 171 of file pseudopotential.F90.

◆ init_potential()

procedure pseudopotential_oct_m::pseudopotential_t::init_potential

private

This routine performs some operations on the pseudopotential functions (filtering, etc), some of which depend on the grid cutoff value.

Definition at line 172 of file pseudopotential.F90.

◆ get_user_lmax()

procedure pseudopotential_oct_m::pseudopotential_t::get_user_lmax

private

Definition at line 173 of file pseudopotential.F90.

◆ get_user_lloc()

procedure pseudopotential_oct_m::pseudopotential_t::get_user_lloc

private

Definition at line 174 of file pseudopotential.F90.

◆ set_user_lmax()

procedure pseudopotential_oct_m::pseudopotential_t::set_user_lmax

private

Definition at line 175 of file pseudopotential.F90.

◆ set_user_lloc()

procedure pseudopotential_oct_m::pseudopotential_t::set_user_lloc

private

Definition at line 176 of file pseudopotential.F90.

◆ is_ps()

procedure pseudopotential_oct_m::pseudopotential_t::is_ps

private

Is the species a pseudopotential derived class or not.

Definition at line 177 of file pseudopotential.F90.

◆ is_ps_with_nlcc()

procedure pseudopotential_oct_m::pseudopotential_t::is_ps_with_nlcc

private

Is the species a pseudopotential derived class or not with nlcc.

Definition at line 178 of file pseudopotential.F90.

◆ represents_real_atom()

procedure pseudopotential_oct_m::pseudopotential_t::represents_real_atom

private

Is the species representing an atomic species or not.

Definition at line 179 of file pseudopotential.F90.

◆ pseudopotential_finalize()

final pseudopotential_oct_m::pseudopotential_t::pseudopotential_finalize

finalprivate

Definition at line 180 of file pseudopotential.F90.

Member Data Documentation

◆ type

integer pseudopotential_oct_m::pseudopotential_t::type

private

PSPIO or internal pseudopotential.

Definition at line 150 of file pseudopotential.F90.

◆ nlcc

logical pseudopotential_oct_m::pseudopotential_t::nlcc

private

true if we have non-local core corrections

Definition at line 151 of file pseudopotential.F90.

◆ ps

type(ps_t), allocatable, public pseudopotential_oct_m::pseudopotential_t::ps

Definition at line 153 of file pseudopotential.F90.

◆ user_lmax

integer pseudopotential_oct_m::pseudopotential_t::user_lmax

private

For the TM pseudos, user defined lmax.

Definition at line 155 of file pseudopotential.F90.

◆ user_llocal

integer pseudopotential_oct_m::pseudopotential_t::user_llocal

private

For the TM pseudos, used defined llocal.

Definition at line 156 of file pseudopotential.F90.

◆ pseudopotential_set_id

integer, public pseudopotential_oct_m::pseudopotential_t::pseudopotential_set_id

to which set this pseudopotential belongs

Definition at line 158 of file pseudopotential.F90.

◆ pseudopotential_set_initialized

logical, public pseudopotential_oct_m::pseudopotential_t::pseudopotential_set_initialized

Definition at line 159 of file pseudopotential.F90.

◆ pseudopotential_set

type(pseudo_set_t), public pseudopotential_oct_m::pseudopotential_t::pseudopotential_set

Definition at line 160 of file pseudopotential.F90.

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

species/pseudopotential.F90

Detailed Description

Public Attributes

Private Member Functions

Private Attributes

Member Function/Subroutine Documentation

◆ has_nlcc()

◆ x_functional()

◆ c_functional()

◆ get_radius()

◆ iwf_fix_qn()

◆ get_iwf_radius()

◆ is_local()

◆ debug()

◆ build()

◆ init_potential()

◆ get_user_lmax()

◆ get_user_lloc()

◆ set_user_lmax()

◆ set_user_lloc()

◆ is_ps()

◆ is_ps_with_nlcc()

◆ represents_real_atom()

◆ pseudopotential_finalize()

Member Data Documentation

◆ type

◆ nlcc

◆ ps

◆ user_lmax

◆ user_llocal

◆ pseudopotential_set_id

◆ pseudopotential_set_initialized

◆ pseudopotential_set