atomic_orbital_oct_m Module Reference

Functions/Subroutines
real(real64) function, public	atomic_orbital_get_radius (species, mesh, iorb, ispin, truncation, threshold)
subroutine, public	atomic_orbital_init_submesh (namespace, space, latt, center, mesh, sm, radius)
	Initialize a submesh given a center and a radius. More...
subroutine, public	dget_atomic_orbital (namespace, space, latt, pos, species, mesh, sm, ii, ll, jj, os, orbind, radius, d_dim, use_mesh, normalize, index_shift)
	This routine returns the atomic orbital basis – provided by the pseudopotential structure in geo. More...
subroutine, public	datomic_orbital_get_submesh (species, submesh, ii, ll, mm, ispin, phi, derivative)
subroutine, public	datomic_orbital_get_submesh_safe (species, submesh, ii, ll, mm, ispin, phi)
subroutine, public	zget_atomic_orbital (namespace, space, latt, pos, species, mesh, sm, ii, ll, jj, os, orbind, radius, d_dim, use_mesh, normalize, index_shift)
	This routine returns the atomic orbital basis – provided by the pseudopotential structure in geo. More...
subroutine, public	zatomic_orbital_get_submesh (species, submesh, ii, ll, mm, ispin, phi, derivative)
subroutine, public	zatomic_orbital_get_submesh_safe (species, submesh, ii, ll, mm, ispin, phi)

Variables
character(len=1), dimension(0:3), parameter, public	l_notation = (/ 's', 'p', 'd', 'f' /)
integer, parameter, public	max_l = 4

Function/Subroutine Documentation

atomic_orbital_get_radius()

real(real64) function, public atomic_orbital_oct_m::atomic_orbital_get_radius	(	class(species_t), intent(in)	species,
		type(mesh_t), intent(in)	mesh,
		integer, intent(in)	iorb,
		integer, intent(in)	ispin,
		integer(int64), intent(in)	truncation,
		real(real64), intent(in)	threshold
	)

Definition at line 162 of file atomic_orbital.F90.

atomic_orbital_init_submesh()

subroutine, public atomic_orbital_oct_m::atomic_orbital_init_submesh	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	center,
		class(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(inout)	sm,
		real(real64), intent(in)	radius
	)

Initialize a submesh given a center and a radius.

Parameters

[in]	center	Atomic position (spacedim)
[in,out]	sm	Submesh
[in]	radius	Radius of the submesh

Definition at line 204 of file atomic_orbital.F90.

dget_atomic_orbital()

subroutine, public atomic_orbital_oct_m::dget_atomic_orbital	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	pos,
		class(species_t), intent(in)	species,
		class(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(inout)	sm,
		integer, intent(in)	ii,
		integer, intent(in)	ll,
		real(real64), intent(in)	jj,
		type(orbitalset_t), intent(inout)	os,
		integer, intent(in)	orbind,
		real(real64), intent(in)	radius,
		integer, intent(in)	d_dim,
		logical, intent(in)	use_mesh,
		logical, intent(in)	normalize,
		integer, intent(in), optional	index_shift
	)

This routine returns the atomic orbital basis – provided by the pseudopotential structure in geo.

Parameters

[in]	pos	spacedim
[in]	index_shift	In order to accumulate the orbitals from two consecutive calls, we can

Definition at line 351 of file atomic_orbital.F90.

datomic_orbital_get_submesh()

subroutine, public atomic_orbital_oct_m::datomic_orbital_get_submesh	(	class(species_t), intent(in), target	species,
		type(submesh_t), intent(in)	submesh,
		integer, intent(in)	ii,
		integer, intent(in)	ll,
		integer, intent(in)	mm,
		integer, intent(in)	ispin,
		real(real64), dimension(:), intent(out), contiguous	phi,
		logical, intent(in), optional	derivative
	)

Parameters

[in]	species	The species.
[in]	submesh	The submesh descriptor where the orbital will be calculated.
[in]	ispin	The spin index.
[out]	phi	The function defined in the mesh where the orbitals is returned.
[in]	derivative	If present and .true. returns the derivative of the orbital.

Definition at line 472 of file atomic_orbital.F90.

datomic_orbital_get_submesh_safe()

subroutine, public atomic_orbital_oct_m::datomic_orbital_get_submesh_safe	(	class(species_t), intent(in), target	species,
		type(submesh_t), intent(in)	submesh,
		integer, intent(in)	ii,
		integer, intent(in)	ll,
		integer, intent(in)	mm,
		integer, intent(in)	ispin,
		real(real64), dimension(:), intent(out), contiguous	phi
	)

Parameters

[in]	species	The species.
[in]	submesh	The submesh descriptor where the orbital will be calculated.
[in]	ispin	The spin index.
[out]	phi	The function defined in the mesh where the orbitals is returned.

Definition at line 631 of file atomic_orbital.F90.

zget_atomic_orbital()

subroutine, public atomic_orbital_oct_m::zget_atomic_orbital	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	pos,
		class(species_t), intent(in)	species,
		class(mesh_t), intent(in)	mesh,
		type(submesh_t), intent(inout)	sm,
		integer, intent(in)	ii,
		integer, intent(in)	ll,
		real(real64), intent(in)	jj,
		type(orbitalset_t), intent(inout)	os,
		integer, intent(in)	orbind,
		real(real64), intent(in)	radius,
		integer, intent(in)	d_dim,
		logical, intent(in)	use_mesh,
		logical, intent(in)	normalize,
		integer, intent(in), optional	index_shift
	)

This routine returns the atomic orbital basis – provided by the pseudopotential structure in geo.

Parameters

[in]	pos	spacedim
[in]	index_shift	In order to accumulate the orbitals from two consecutive calls, we can

Definition at line 782 of file atomic_orbital.F90.

zatomic_orbital_get_submesh()

subroutine, public atomic_orbital_oct_m::zatomic_orbital_get_submesh	(	class(species_t), intent(in), target	species,
		type(submesh_t), intent(in)	submesh,
		integer, intent(in)	ii,
		integer, intent(in)	ll,
		integer, intent(in)	mm,
		integer, intent(in)	ispin,
		complex(real64), dimension(:), intent(out), contiguous	phi,
		logical, intent(in), optional	derivative
	)

Parameters

[in]	species	The species.
[in]	submesh	The submesh descriptor where the orbital will be calculated.
[in]	ispin	The spin index.
[out]	phi	The function defined in the mesh where the orbitals is returned.
[in]	derivative	If present and .true. returns the derivative of the orbital.

Definition at line 903 of file atomic_orbital.F90.

zatomic_orbital_get_submesh_safe()

subroutine, public atomic_orbital_oct_m::zatomic_orbital_get_submesh_safe	(	class(species_t), intent(in), target	species,
		type(submesh_t), intent(in)	submesh,
		integer, intent(in)	ii,
		integer, intent(in)	ll,
		integer, intent(in)	mm,
		integer, intent(in)	ispin,
		complex(real64), dimension(:), intent(out), contiguous	phi
	)

Parameters

[in]	species	The species.
[in]	submesh	The submesh descriptor where the orbital will be calculated.
[in]	ispin	The spin index.
[out]	phi	The function defined in the mesh where the orbitals is returned.

Definition at line 1069 of file atomic_orbital.F90.

Variable Documentation

l_notation

character(len=1), dimension(0:3), parameter, public atomic_orbital_oct_m::l_notation = (/ 's', 'p', 'd', 'f' /)

Definition at line 154 of file atomic_orbital.F90.

max_l

integer, parameter, public atomic_orbital_oct_m::max_l = 4

Definition at line 157 of file atomic_orbital.F90.