epot_oct_m Module Reference

Data Types
type	epot_t

Functions/Subroutines
subroutine, public	epot_init (ep, namespace, gr, ions, psolver, ispin, xc_family, kpoints)
subroutine, public	epot_end (ep)
subroutine, public	epot_generate (ep, namespace, mesh, ions, st_d)
logical pure function, public	local_potential_has_density (space, species)
subroutine, public	epot_local_potential (ep, namespace, space, latt, mesh, species, pos, iatom, vpsl)
subroutine, public	epot_precalc_local_potential (ep, namespace, gr, ions)
logical function, public	epot_have_external_potentials (ep)

Variables
integer, parameter, public	norel = 0
integer, parameter, public	spin_orbit = 1
integer, parameter, public	scalar_relativistic_zora = 2
integer, parameter, public	fully_relativistic_zora = 3

Function/Subroutine Documentation

epot_init()

subroutine, public epot_oct_m::epot_init	(	type(epot_t), intent(out)	ep,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(inout)	ions,
		type(poisson_t), intent(in), target	psolver,
		integer, intent(in)	ispin,
		integer, intent(in)	xc_family,
		type(kpoints_t), intent(in)	kpoints
	)

Definition at line 217 of file epot.F90.

epot_end()

subroutine, public epot_oct_m::epot_end

(

type(epot_t), intent(inout)

ep

)

Definition at line 378 of file epot.F90.

epot_generate()

subroutine, public epot_oct_m::epot_generate	(	type(epot_t), intent(inout)	ep,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in), target	mesh,
		type(ions_t), intent(inout), target	ions,
		type(states_elec_dim_t), intent(inout)	st_d
	)

Definition at line 414 of file epot.F90.

local_potential_has_density()

logical pure function, public epot_oct_m::local_potential_has_density	(	class(space_t), intent(in)	space,
		class(species_t), intent(in)	species
	)

Definition at line 478 of file epot.F90.

epot_local_potential()

subroutine, public epot_oct_m::epot_local_potential	(	type(epot_t), intent(in)	ep,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(lattice_vectors_t), intent(in)	latt,
		class(mesh_t), intent(in)	mesh,
		class(species_t), intent(in), target	species,
		real(real64), dimension(1:space%dim), intent(in)	pos,
		integer, intent(in)	iatom,
		real(real64), dimension(:), intent(inout), contiguous	vpsl
	)

Definition at line 487 of file epot.F90.

epot_precalc_local_potential()

subroutine, public epot_oct_m::epot_precalc_local_potential	(	type(epot_t), intent(inout)	ep,
		type(namespace_t), intent(in)	namespace,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	ions
	)

Definition at line 578 of file epot.F90.

epot_have_external_potentials()

logical function, public epot_oct_m::epot_have_external_potentials

(

type(epot_t), intent(in)

ep

)

Definition at line 606 of file epot.F90.

Variable Documentation

norel

integer, parameter, public epot_oct_m::norel = 0

Definition at line 166 of file epot.F90.

spin_orbit

integer, parameter, public epot_oct_m::spin_orbit = 1

Definition at line 166 of file epot.F90.

scalar_relativistic_zora

integer, parameter, public epot_oct_m::scalar_relativistic_zora = 2

Definition at line 166 of file epot.F90.

fully_relativistic_zora

integer, parameter, public epot_oct_m::fully_relativistic_zora = 3

Definition at line 166 of file epot.F90.