allelectron_oct_m::allelectron_t Type Reference

An abstract type for all electron species. More...

Detailed Description

An abstract type for all electron species.

Definition at line 143 of file allelectron.F90.

Inheritance diagram for allelectron_oct_m::allelectron_t:

Public Attributes
type(valconf_t), public	conf
	Needed for the occupations. More...
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	get_sigma => allelectron_sigma
procedure	get_omega => allelectron_omega
procedure	set_sigma => allelectron_set_sigma
procedure	iwf_fix_qn => allelectron_iwf_fix_qn
	set up quantum numbers of orbitals More...
procedure	get_iwf_radius => allelectron_get_iwf_radius
	Return radius outside which orbital is less than threshold value 0.001. More...
procedure	is_local => allelectron_is_local
procedure	init_potential => allelectron_init_potential
	This routine performs some operations on the pseudopotential functions (filtering, etc), some of which depend on the grid cutoff value. More...
procedure	debug => allelectron_debug
procedure	build => allelectron_build
procedure	is_full => allelectron_is_full
	Is the species an all-electron derived class or not. More...
procedure	represents_real_atom => allelectron_represents_real_atom
	Is the species representing an atomic species or not. More...

Private Attributes
real(real64)	omega
	harmonic frequency for Hermite polynomials More...
real(real64)	sigma = -M_ONE
	If we have an all-electron atom: More...

Member Function/Subroutine Documentation

get_sigma()

procedure allelectron_oct_m::allelectron_t::get_sigma

private

Definition at line 152 of file allelectron.F90.

get_omega()

procedure allelectron_oct_m::allelectron_t::get_omega

private

Definition at line 153 of file allelectron.F90.

set_sigma()

procedure allelectron_oct_m::allelectron_t::set_sigma

private

Definition at line 154 of file allelectron.F90.

iwf_fix_qn()

procedure allelectron_oct_m::allelectron_t::iwf_fix_qn

private

set up quantum numbers of orbitals

Definition at line 155 of file allelectron.F90.

get_iwf_radius()

procedure allelectron_oct_m::allelectron_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 156 of file allelectron.F90.

is_local()

procedure allelectron_oct_m::allelectron_t::is_local

private

Definition at line 157 of file allelectron.F90.

init_potential()

procedure allelectron_oct_m::allelectron_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 158 of file allelectron.F90.

debug()

procedure allelectron_oct_m::allelectron_t::debug

private

Definition at line 159 of file allelectron.F90.

build()

procedure allelectron_oct_m::allelectron_t::build

private

Definition at line 160 of file allelectron.F90.

is_full()

procedure allelectron_oct_m::allelectron_t::is_full

private

Is the species an all-electron derived class or not.

Definition at line 161 of file allelectron.F90.

represents_real_atom()

procedure allelectron_oct_m::allelectron_t::represents_real_atom

private

Is the species representing an atomic species or not.

Definition at line 162 of file allelectron.F90.

Member Data Documentation

omega

real(real64) allelectron_oct_m::allelectron_t::omega

private

harmonic frequency for Hermite polynomials

Definition at line 146 of file allelectron.F90.

sigma

real(real64) allelectron_oct_m::allelectron_t::sigma = -M_ONE

private

If we have an all-electron atom:

Definition at line 147 of file allelectron.F90.

conf

type(valconf_t), public allelectron_oct_m::allelectron_t::conf

Needed for the occupations.

Definition at line 149 of file allelectron.F90.

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

• species/allelectron.F90