Data Types
type	allelectron_t
	An abstract type for all electron species. More...

interface	full_anc_t

interface	full_delta_t

interface	full_gaussian_t

interface	soft_coulomb_t

Functions/Subroutines
class(soft_coulomb_t) function, pointer	soft_coulomb_constructor (label, index)

class(full_anc_t) function, pointer	full_anc_constructor (label, index, a)
	Constructor for full_anc_t. More...

class(full_delta_t) function, pointer	full_delta_constructor (label, index, sigma)
	Constructor for full_delta_t. More...

class(full_gaussian_t) function, pointer	full_gaussian_constructor (label, index, sigma)
	Constructor for full_gaussian_t. More...

real(real64) pure function	allelectron_sigma (spec)

pure subroutine	allelectron_set_sigma (spec, sigma)

real(real64) pure function	allelectron_omega (spec)

real(real64) pure function	full_anc_a (spec)

real(real64) pure function	full_anc_b (spec)

pure subroutine	full_anc_set_a (spec, a)

real(real64) pure function	soft_coulomb_softening (spec)
	Get the softening parameter. More...

pure subroutine	soft_coulomb_set_softening (spec, soft)
	Set the softening parameter. More...

subroutine	allelectron_iwf_fix_qn (spec, namespace, nspin, dim)
	set up quantum numbers of orbitals More...

real(real64) function	allelectron_get_iwf_radius (spec, ii, is, threshold)
	Return radius outside which orbital is less than threshold value 0.001. More...

logical pure function	allelectron_is_local (spec)

subroutine	allelectron_init_potential (this, namespace, grid_cutoff, filter)
	This routine performs some operations on the pseudopotential functions (filtering, etc), some of which depend on the grid cutoff value. More...

subroutine	allelectron_debug (spec, dir, namespace, gmax)

subroutine	allelectron_build (spec, namespace, ispin, dim, print_info)

logical pure function	allelectron_is_full (this)
	Is the species an all-electron derived class or not. More...

logical pure function	allelectron_represents_real_atom (spec)
	Is the species representing an atomic species or not. More...

Variables
real(real64)	alpha_p

type(logrid_t), pointer	grid_p

Function/Subroutine Documentation

◆ soft_coulomb_constructor()

class(soft_coulomb_t) function, pointer allelectron_oct_m::soft_coulomb_constructor	(	character(len=*), intent(in)	label,
		integer, intent(in)	index
	)

private

Definition at line 224 of file allelectron.F90.

◆ full_anc_constructor()

class(full_anc_t) function, pointer allelectron_oct_m::full_anc_constructor	(	character(len=*), intent(in)	label,
		integer, intent(in)	index,
		real(real64), intent(in)	a
	)

private

Constructor for full_anc_t.

Returns: Created species

Parameters

[in] a a parameter for the ANC potential

Definition at line 244 of file allelectron.F90.

◆ full_delta_constructor()

class(full_delta_t) function, pointer allelectron_oct_m::full_delta_constructor	(	character(len=*), intent(in)	label,
		integer, intent(in)	index,
		real(real64), intent(in)	sigma
	)

private

Constructor for full_delta_t.

Returns: Created species

Definition at line 266 of file allelectron.F90.

◆ full_gaussian_constructor()

class(full_gaussian_t) function, pointer allelectron_oct_m::full_gaussian_constructor	(	character(len=*), intent(in)	label,
		integer, intent(in)	index,
		real(real64), intent(in)	sigma
	)

private

Constructor for full_gaussian_t.

Returns: Created species

Definition at line 286 of file allelectron.F90.

◆ allelectron_sigma()

real(real64) pure function allelectron_oct_m::allelectron_sigma ( class(allelectron_t), intent(in) spec )

private

Definition at line 306 of file allelectron.F90.

◆ allelectron_set_sigma()

pure subroutine allelectron_oct_m::allelectron_set_sigma	(	class(allelectron_t), intent(inout)	spec,
		real(real64), intent(in)	sigma
	)

private

Definition at line 312 of file allelectron.F90.

◆ allelectron_omega()

real(real64) pure function allelectron_oct_m::allelectron_omega ( class(allelectron_t), intent(in) spec )

private

Definition at line 319 of file allelectron.F90.

◆ full_anc_a()

real(real64) pure function allelectron_oct_m::full_anc_a ( class(full_anc_t), intent(in) spec )

private

Definition at line 325 of file allelectron.F90.

◆ full_anc_b()

real(real64) pure function allelectron_oct_m::full_anc_b ( class(full_anc_t), intent(in) spec )

private

Definition at line 331 of file allelectron.F90.

◆ full_anc_set_a()

pure subroutine allelectron_oct_m::full_anc_set_a	(	class(full_anc_t), intent(inout)	spec,
		real(real64), intent(in)	a
	)

private

Definition at line 337 of file allelectron.F90.

◆ soft_coulomb_softening()

real(real64) pure function allelectron_oct_m::soft_coulomb_softening ( class(soft_coulomb_t), intent(in) spec )

private

Get the softening parameter.

Definition at line 345 of file allelectron.F90.

◆ soft_coulomb_set_softening()

pure subroutine allelectron_oct_m::soft_coulomb_set_softening	(	class(soft_coulomb_t), intent(inout)	spec,
		real(real64), intent(in)	soft
	)

private

Set the softening parameter.

Definition at line 352 of file allelectron.F90.

◆ allelectron_iwf_fix_qn()

subroutine allelectron_oct_m::allelectron_iwf_fix_qn	(	class(allelectron_t), intent(inout)	spec,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	nspin,
		integer, intent(in)	dim
	)

private

set up quantum numbers of orbitals

Definition at line 361 of file allelectron.F90.

◆ allelectron_get_iwf_radius()

real(real64) function allelectron_oct_m::allelectron_get_iwf_radius	(	class(allelectron_t), intent(in)	spec,
		integer, intent(in)	ii,
		integer, intent(in)	is,
		real(real64), intent(in), optional	threshold
	)

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 479 of file allelectron.F90.

◆ allelectron_is_local()

logical pure function allelectron_oct_m::allelectron_is_local ( class(allelectron_t), intent(in) spec )

private

Definition at line 516 of file allelectron.F90.

◆ allelectron_init_potential()

subroutine allelectron_oct_m::allelectron_init_potential	(	class(allelectron_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		real(real64), intent(in)	grid_cutoff,
		integer, intent(in)	filter
	)

private

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

Definition at line 527 of file allelectron.F90.

◆ allelectron_debug()

subroutine allelectron_oct_m::allelectron_debug	(	class(allelectron_t), intent(in)	spec,
		character(len=*), intent(in)	dir,
		type(namespace_t), intent(in)	namespace,
		real(real64), intent(in)	gmax
	)

private

Definition at line 613 of file allelectron.F90.

◆ allelectron_build()

subroutine allelectron_oct_m::allelectron_build	(	class(allelectron_t), intent(inout)	spec,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	ispin,
		integer, intent(in)	dim,
		logical, intent(in), optional	print_info
	)

private

Definition at line 651 of file allelectron.F90.

◆ allelectron_is_full()

logical pure function allelectron_oct_m::allelectron_is_full ( class(allelectron_t), intent(in) this )

private

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

Definition at line 750 of file allelectron.F90.

◆ allelectron_represents_real_atom()

logical pure function allelectron_oct_m::allelectron_represents_real_atom ( class(allelectron_t), intent(in) spec )

private

Is the species representing an atomic species or not.

Definition at line 763 of file allelectron.F90.

Variable Documentation

◆ alpha_p

real(real64) allelectron_oct_m::alpha_p

private

Definition at line 217 of file allelectron.F90.

◆ grid_p

type(logrid_t), pointer allelectron_oct_m::grid_p

private

Definition at line 218 of file allelectron.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ soft_coulomb_constructor()

◆ full_anc_constructor()

◆ full_delta_constructor()

◆ full_gaussian_constructor()

◆ allelectron_sigma()

◆ allelectron_set_sigma()

◆ allelectron_omega()

◆ full_anc_a()

◆ full_anc_b()

◆ full_anc_set_a()

◆ soft_coulomb_softening()

◆ soft_coulomb_set_softening()

◆ allelectron_iwf_fix_qn()

◆ allelectron_get_iwf_radius()

◆ allelectron_is_local()

◆ allelectron_init_potential()

◆ allelectron_debug()

◆ allelectron_build()

◆ allelectron_is_full()

◆ allelectron_represents_real_atom()

Variable Documentation

◆ alpha_p

◆ grid_p