Data Types
interface	pseudopotential_t

Functions/Subroutines
class(pseudopotential_t) function, pointer	pseudopotential_constructor (label, index)
	The factory routine (or constructor) allocates a pointer of the corresponding type and then calls the init routine which is a type-bound procedure of the corresponding type. With this design, also derived classes can use the init routine of the parent class. More...

subroutine	pseudopotential_finalize (spec)

logical pure function	pseudopotential_has_nlcc (spec)

integer pure function	pseudopotential_x_functional (spec)

integer pure function	pseudopotential_c_functional (spec)

real(real64) pure function	pseudopotential_get_radius (spec)
	Return radius of the pseudopotential if this is a pseudo, zero otherwise. More...

integer pure function	pseudopotential_get_user_lloc (spec)

integer pure function	pseudopotential_get_user_lmax (spec)

pure subroutine	pseudopotential_set_user_lmax (spec, ll)

pure subroutine	pseudopotential_set_user_lloc (spec, ll)

character(len=max_path_len) function, public	get_set_directory (set_id)

subroutine, public	read_from_set (spec, set_id, set, read_data)
	Creates a pseudopotential type from a set. More...

subroutine, public	read_from_default_file (iunit, read_data, spec)

subroutine, public	pseudopotential_real_nl_projector (spec, np, x, r, l, lm, i, uV)
	This routine returns the non-local projector and its derivative, built using real spherical harmonics. More...

subroutine, public	pseudopotential_nl_projector (spec, np, x, r, l, lm, i, uV)
	This routine returns the non-local projector, built using spherical harmonics. More...

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

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

logical function	pseudopotential_is_local (spec)

subroutine	pseudopotential_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	pseudopotential_debug (spec, dir, namespace, gmax)

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

logical pure function	pseudopotential_is_ps (this)
	Is the species a pseudopotential derived class or not. More...

logical pure function	pseudopotential_is_ps_with_nlcc (this)
	Is the species a pseudopotential derived class or not with nlcc. More...

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

Variables
integer, parameter, public	species_pseudo = 7
	pseudopotential More...

integer, parameter, public	species_pspio = 110
	pseudopotential parsed by pspio library More...

Function/Subroutine Documentation

◆ pseudopotential_constructor()

class(pseudopotential_t) function, pointer pseudopotential_oct_m::pseudopotential_constructor	(	character(len=*), intent(in)	label,
		integer, intent(in)	index
	)

private

The factory routine (or constructor) allocates a pointer of the corresponding type and then calls the init routine which is a type-bound procedure of the corresponding type. With this design, also derived classes can use the init routine of the parent class.

Definition at line 195 of file pseudopotential.F90.

◆ pseudopotential_finalize()

subroutine pseudopotential_oct_m::pseudopotential_finalize ( type(pseudopotential_t), intent(inout) spec )

private

Definition at line 222 of file pseudopotential.F90.

◆ pseudopotential_has_nlcc()

logical pure function pseudopotential_oct_m::pseudopotential_has_nlcc ( class(pseudopotential_t), intent(in) spec )

private

Definition at line 241 of file pseudopotential.F90.

◆ pseudopotential_x_functional()

integer pure function pseudopotential_oct_m::pseudopotential_x_functional ( class(pseudopotential_t), intent(in) spec )

private

Definition at line 248 of file pseudopotential.F90.

◆ pseudopotential_c_functional()

integer pure function pseudopotential_oct_m::pseudopotential_c_functional ( class(pseudopotential_t), intent(in) spec )

private

Definition at line 273 of file pseudopotential.F90.

◆ pseudopotential_get_radius()

real(real64) pure function pseudopotential_oct_m::pseudopotential_get_radius ( class(pseudopotential_t), intent(in) spec )

private

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

Definition at line 298 of file pseudopotential.F90.

◆ pseudopotential_get_user_lloc()

integer pure function pseudopotential_oct_m::pseudopotential_get_user_lloc ( class(pseudopotential_t), intent(in) spec )

private

Definition at line 305 of file pseudopotential.F90.

◆ pseudopotential_get_user_lmax()

integer pure function pseudopotential_oct_m::pseudopotential_get_user_lmax ( class(pseudopotential_t), intent(in) spec )

private

Definition at line 311 of file pseudopotential.F90.

◆ pseudopotential_set_user_lmax()

pure subroutine pseudopotential_oct_m::pseudopotential_set_user_lmax	(	class(pseudopotential_t), intent(inout)	spec,
		integer, intent(in)	ll
	)

private

Definition at line 317 of file pseudopotential.F90.

◆ pseudopotential_set_user_lloc()

pure subroutine pseudopotential_oct_m::pseudopotential_set_user_lloc	(	class(pseudopotential_t), intent(inout)	spec,
		integer, intent(in)	ll
	)

private

Definition at line 324 of file pseudopotential.F90.

◆ get_set_directory()

character(len=max_path_len) function, public pseudopotential_oct_m::get_set_directory ( integer, intent(in) set_id )

Definition at line 332 of file pseudopotential.F90.

◆ read_from_set()

subroutine, public pseudopotential_oct_m::read_from_set	(	type(pseudopotential_t), intent(inout)	spec,
		integer, intent(in)	set_id,
		type(pseudo_set_t), intent(in)	set,
		integer, intent(out)	read_data
	)

Creates a pseudopotential type from a set.

Parameters

[in,out]	spec	Newly created pseudopotential
[in]	set_id	ID of the set to be used
[in]	set	pseudopotential set to use
[out]	read_data	Error code

Definition at line 367 of file pseudopotential.F90.

◆ read_from_default_file()

subroutine, public pseudopotential_oct_m::read_from_default_file	(	integer, intent(in)	iunit,
		integer, intent(inout)	read_data,
		class(pseudopotential_t), intent(inout)	spec
	)

Definition at line 403 of file pseudopotential.F90.

◆ pseudopotential_real_nl_projector()

subroutine, public pseudopotential_oct_m::pseudopotential_real_nl_projector	(	class(pseudopotential_t), intent(in)	spec,
		integer, intent(in)	np,
		real(real64), dimension(:,:), intent(in)	x,
		real(real64), dimension(:), intent(in)	r,
		integer, intent(in)	l,
		integer, intent(in)	lm,
		integer, intent(in)	i,
		real(real64), dimension(:), intent(out)	uV
	)

This routine returns the non-local projector and its derivative, built using real spherical harmonics.

Parameters

[in]	x	(3, np_part)
[in]	r	(np_part)
[out]	uv	(np)

Definition at line 447 of file pseudopotential.F90.

◆ pseudopotential_nl_projector()

subroutine, public pseudopotential_oct_m::pseudopotential_nl_projector	(	class(pseudopotential_t), intent(in)	spec,
		integer, intent(in)	np,
		real(real64), dimension(:,:), intent(in)	x,
		real(real64), dimension(:), intent(in)	r,
		integer, intent(in)	l,
		integer, intent(in)	lm,
		integer, intent(in)	i,
		complex(real64), dimension(:), intent(out)	uV
	)

This routine returns the non-local projector, built using spherical harmonics.

Parameters

[in]	x	(3, np_part)
[in]	r	(np_part)
[out]	uv	(np)

Definition at line 476 of file pseudopotential.F90.

◆ pseudopotential_iwf_fix_qn()

subroutine pseudopotential_oct_m::pseudopotential_iwf_fix_qn	(	class(pseudopotential_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 504 of file pseudopotential.F90.

◆ pseudopotential_get_iwf_radius()

real(real64) function pseudopotential_oct_m::pseudopotential_get_iwf_radius	(	class(pseudopotential_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 539 of file pseudopotential.F90.

◆ pseudopotential_is_local()

logical function pseudopotential_oct_m::pseudopotential_is_local ( class(pseudopotential_t), intent(in) spec )

private

Definition at line 557 of file pseudopotential.F90.

◆ pseudopotential_init_potential()

subroutine pseudopotential_oct_m::pseudopotential_init_potential	(	class(pseudopotential_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 573 of file pseudopotential.F90.

◆ pseudopotential_debug()

subroutine pseudopotential_oct_m::pseudopotential_debug	(	class(pseudopotential_t), intent(in)	spec,
		character(len=*), intent(in)	dir,
		type(namespace_t), intent(in)	namespace,
		real(real64), intent(in)	gmax
	)

private

Definition at line 636 of file pseudopotential.F90.

◆ pseudopotential_build()

subroutine pseudopotential_oct_m::pseudopotential_build	(	class(pseudopotential_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 679 of file pseudopotential.F90.

◆ pseudopotential_is_ps()

logical pure function pseudopotential_oct_m::pseudopotential_is_ps ( class(pseudopotential_t), intent(in) this )

private

Is the species a pseudopotential derived class or not.

Definition at line 727 of file pseudopotential.F90.

◆ pseudopotential_is_ps_with_nlcc()

logical pure function pseudopotential_oct_m::pseudopotential_is_ps_with_nlcc ( class(pseudopotential_t), intent(in) this )

private

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

Definition at line 735 of file pseudopotential.F90.

◆ pseudopotential_represents_real_atom()

logical pure function pseudopotential_oct_m::pseudopotential_represents_real_atom ( class(pseudopotential_t), intent(in) spec )

private

Is the species representing an atomic species or not.

Definition at line 743 of file pseudopotential.F90.

Variable Documentation

◆ species_pseudo

integer, parameter, public pseudopotential_oct_m::species_pseudo = 7

pseudopotential

Definition at line 143 of file pseudopotential.F90.

◆ species_pspio

integer, parameter, public pseudopotential_oct_m::species_pspio = 110

pseudopotential parsed by pspio library

Definition at line 143 of file pseudopotential.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ pseudopotential_constructor()

◆ pseudopotential_finalize()

◆ pseudopotential_has_nlcc()

◆ pseudopotential_x_functional()

◆ pseudopotential_c_functional()

◆ pseudopotential_get_radius()

◆ pseudopotential_get_user_lloc()

◆ pseudopotential_get_user_lmax()

◆ pseudopotential_set_user_lmax()

◆ pseudopotential_set_user_lloc()

◆ get_set_directory()

◆ read_from_set()

◆ read_from_default_file()

◆ pseudopotential_real_nl_projector()

◆ pseudopotential_nl_projector()

◆ pseudopotential_iwf_fix_qn()

◆ pseudopotential_get_iwf_radius()

◆ pseudopotential_is_local()

◆ pseudopotential_init_potential()

◆ pseudopotential_debug()

◆ pseudopotential_build()

◆ pseudopotential_is_ps()

◆ pseudopotential_is_ps_with_nlcc()

◆ pseudopotential_represents_real_atom()

Variable Documentation

◆ species_pseudo

◆ species_pspio