orbitalset_utils_oct_m Module Reference

Functions/Subroutines
integer function, public	orbitalset_utils_count (species, iselect)
subroutine, public	orbitalset_init_intersite (this, namespace, space, ind, ions, der, psolver, os, nos, maxnorbs, rcut, kpt, has_phase, sm_poisson, basis_from_states)
subroutine, public	dorbitalset_utils_getorbitals (namespace, os, ions, mesh, use_mesh, normalize)
subroutine, public	dorbitalset_get_center_of_mass (os, space, mesh, latt)
subroutine, public	zorbitalset_utils_getorbitals (namespace, os, ions, mesh, use_mesh, normalize)
subroutine, public	zorbitalset_get_center_of_mass (os, space, mesh, latt)

Variables
integer, parameter, public	sm_poisson_direct = 0
integer, parameter, public	sm_poisson_isf = 1
integer, parameter, public	sm_poisson_psolver = 2
integer, parameter, public	sm_poisson_fft = 3

Function/Subroutine Documentation

orbitalset_utils_count()

integer function, public orbitalset_utils_oct_m::orbitalset_utils_count	(	class(species_t), intent(in)	species,
		integer, intent(in), optional	iselect
	)

Definition at line 157 of file orbitalset_utils.F90.

orbitalset_init_intersite()

subroutine, public orbitalset_utils_oct_m::orbitalset_init_intersite	(	type(orbitalset_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		integer, intent(in)	ind,
		type(ions_t), intent(in)	ions,
		type(derivatives_t), intent(in)	der,
		type(poisson_t), intent(in)	psolver,
		type(orbitalset_t), dimension(:), intent(inout)	os,
		integer, intent(in)	nos,
		integer, intent(in)	maxnorbs,
		real(real64), intent(in)	rcut,
		type(distributed_t), intent(in)	kpt,
		logical, intent(in)	has_phase,
		integer, intent(in)	sm_poisson,
		logical, intent(in)	basis_from_states
	)

Parameters

[in,out]

os

inout as this is also in orbs

Definition at line 177 of file orbitalset_utils.F90.

dorbitalset_utils_getorbitals()

subroutine, public orbitalset_utils_oct_m::dorbitalset_utils_getorbitals	(	type(namespace_t), intent(in)	namespace,
		type(orbitalset_t), intent(inout)	os,
		type(ions_t), intent(in)	ions,
		type(mesh_t), intent(in)	mesh,
		logical, intent(in)	use_mesh,
		logical, intent(in)	normalize
	)

Definition at line 497 of file orbitalset_utils.F90.

dorbitalset_get_center_of_mass()

subroutine, public orbitalset_utils_oct_m::dorbitalset_get_center_of_mass	(	type(orbitalset_t), intent(inout)	os,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt
	)

Definition at line 528 of file orbitalset_utils.F90.

zorbitalset_utils_getorbitals()

subroutine, public orbitalset_utils_oct_m::zorbitalset_utils_getorbitals	(	type(namespace_t), intent(in)	namespace,
		type(orbitalset_t), intent(inout)	os,
		type(ions_t), intent(in)	ions,
		type(mesh_t), intent(in)	mesh,
		logical, intent(in)	use_mesh,
		logical, intent(in)	normalize
	)

Definition at line 697 of file orbitalset_utils.F90.

zorbitalset_get_center_of_mass()

subroutine, public orbitalset_utils_oct_m::zorbitalset_get_center_of_mass	(	type(orbitalset_t), intent(inout)	os,
		class(space_t), intent(in)	space,
		type(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt
	)

Definition at line 728 of file orbitalset_utils.F90.

Variable Documentation

sm_poisson_direct

integer, parameter, public orbitalset_utils_oct_m::sm_poisson_direct = 0

Definition at line 148 of file orbitalset_utils.F90.

sm_poisson_isf

integer, parameter, public orbitalset_utils_oct_m::sm_poisson_isf = 1

Definition at line 148 of file orbitalset_utils.F90.

sm_poisson_psolver

integer, parameter, public orbitalset_utils_oct_m::sm_poisson_psolver = 2

Definition at line 148 of file orbitalset_utils.F90.

sm_poisson_fft

integer, parameter, public orbitalset_utils_oct_m::sm_poisson_fft = 3

Definition at line 148 of file orbitalset_utils.F90.