aim_star – NECI

type, private, extends(aim) :: aim_star

Variables

k_to_sym sym_to_k mult_table inv_table

Type-Bound Procedures

get_nsites get_ndim get_nconnect_max is_periodic_x is_periodic_y get_site_index get_neighbors get_num_neighbors get_spinorb_neighbors is_k_space print_lat add_k_vec inv_k_vec get_sym subtract_k_vec get_sym_from_k set_sym get_name dispersion_rel dispersion_rel_orb dispersion_rel_spin_orb dot_prod get_k_vec get_r_vec round_sym map_k_vec get_orb_from_k_vec init_hop_cache_bounds get_n_imps get_n_bath is_impurity_site is_bath_site get_impurities get_bath set_length calc_nsites initialize_sites is_periodic get_length

Source Code

aim_star

Components

Type	Visibility	Attributes		Name
integer,	public,	allocatable	::	k_to_sym(:,:,:)
integer,	public,	allocatable	::	sym_to_k(:,:)
integer,	public,	allocatable	::	mult_table(:,:)
integer,	public,	allocatable	::	inv_table(:)

Type-Bound Procedures

procedure, public :: get_nsites

private elemental function get_nsites(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this

Return Value integer

procedure, public :: get_ndim

private elemental function get_ndim(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this

Return Value integer

procedure, public :: get_nconnect_max

private function get_nconnect_max(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this

Return Value integer

procedure, public :: is_periodic_x

private function is_periodic_x(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this

Return Value logical

procedure, public :: is_periodic_y

private function is_periodic_y(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this

Return Value logical

procedure, public :: get_site_index

private function get_site_index(this, ind)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	ind

Return Value integer

procedure, public :: get_neighbors => get_neighbors_lattice

private function get_neighbors_lattice(this, ind) result(neighbors)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	ind

Return Value integer, allocatable, (:)

procedure, public :: get_num_neighbors => get_num_neighbors_lattice

private function get_num_neighbors_lattice(this, ind) result(n_neighbors)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	ind

Return Value integer

procedure, public :: get_spinorb_neighbors => get_spinorb_neighbors_lat

private function get_spinorb_neighbors_lat(this, spinorb) result(neighbors)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	spinorb

Return Value integer, allocatable, (:)

procedure, public :: is_k_space

private function is_k_space(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this

Return Value logical

procedure, public :: print_lat

private subroutine print_lat(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this

procedure, public :: add_k_vec

private pure function add_k_vec(this, k_1, k_2) result(k_out)

Arguments

Type	Intent		Name
class(lattice),	intent(in)	::	this
integer,	intent(in)	::	k_1(3)
integer,	intent(in)	::	k_2(3)

Return Value integer, (3)

procedure, public :: inv_k_vec

private function inv_k_vec(this, k) result(k_inv)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	k(3)

Return Value integer, (3)

procedure, public :: get_sym

private pure function get_sym(this, orb) result(sym)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this
integer,	intent(in)			::	orb

Return Value integer

procedure, public :: subtract_k_vec

private function subtract_k_vec(this, k_1, k_2) result(k_out)

Arguments

Type	Intent		Name
class(lattice)		::	this
integer,	intent(in)	::	k_1(3)
integer,	intent(in)	::	k_2(3)

Return Value integer, (3)

procedure, public :: get_sym_from_k

private pure function get_sym_from_k(this, k) result(sym)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this
integer,	intent(in)			::	k(3)

Return Value integer

procedure, public :: set_sym

private subroutine set_sym(this, orb, sym)

Arguments

Type	Intent		Name
class(lattice)		::	this
integer,	intent(in)	::	orb
integer,	intent(in)	::	sym

procedure, public :: get_name

private function get_name(this) result(lattice_name)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this

Return Value character(len=NAME_LEN)

procedure, public :: dispersion_rel => dispersion_rel_not_implemented

private function dispersion_rel_not_implemented(this, k_vec) result(disp)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	k_vec(3)

Return Value real(kind=dp)

procedure, public :: dispersion_rel_orb

private function dispersion_rel_orb(this, orb) result(disp)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	orb

Return Value real(kind=dp)

procedure, public :: dispersion_rel_spin_orb

private function dispersion_rel_spin_orb(this, orb) result(disp)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	orb

Return Value real(kind=dp)

procedure, public :: dot_prod => dot_prod_not_implemented

private function dot_prod_not_implemented(this, k_vec, r_vec) result(dot)

Arguments

Type	Intent		Name
class(lattice)		::	this
integer,	intent(in)	::	k_vec(3)
integer,	intent(in)	::	r_vec(3)

Return Value real(kind=dp)

procedure, public :: get_k_vec

private pure function get_k_vec(this, orb) result(k_vec)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this
integer,	intent(in)			::	orb

Return Value integer, (3)

procedure, public :: get_r_vec

private function get_r_vec(this, orb) result(r_vec)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice)				::	this
integer,	intent(in)			::	orb

Return Value integer, (3)

procedure, public :: round_sym

private elemental function round_sym(this, sym_in) result(sym_out)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this
type(BasisFN),	intent(in)			::	sym_in

Return Value type(BasisFN)

procedure, public :: map_k_vec

private pure function map_k_vec(this, k_in) result(k_out)

Arguments

Type	Intent	Optional	Attributes		Name
class(lattice),	intent(in)			::	this
integer,	intent(in)			::	k_in(3)

Return Value integer, (3)

procedure, public :: get_orb_from_k_vec

private function get_orb_from_k_vec(this, k_in, spin) result(orb)

Arguments

Type	Intent	Optional		Name
class(lattice)			::	this
integer,	intent(in)		::	k_in(3)
integer,	intent(in),	optional	::	spin

Return Value integer

procedure, public :: init_hop_cache_bounds

private subroutine init_hop_cache_bounds(this, r_min, r_max)

Arguments

Type	Intent	Optional		Name
class(lattice)			::	this
integer,	intent(out),	optional	::	r_min(3)
integer,	intent(out),	optional	::	r_max(3)

procedure, public :: get_n_imps

private function get_n_imps(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim)				::	this

Return Value integer

procedure, public :: get_n_bath

private function get_n_bath(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim)				::	this

Return Value integer

procedure, public :: is_impurity_site

private function is_impurity_site(this, ind)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim)				::	this
integer,	intent(in)			::	ind

Return Value logical

procedure, public :: is_bath_site

private function is_bath_site(this, ind)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim)				::	this
integer,	intent(in)			::	ind

Return Value logical

procedure, public :: get_impurities

private function get_impurities(this) result(imp_sites)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim)				::	this

Return Value integer, (this%n_imps)

procedure, public :: get_bath

private function get_bath(this) result(bath_sites)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim)				::	this

Return Value integer, (this%n_bath)

procedure, private, :: set_length => set_length_aim_star

private subroutine set_length_aim_star(this, length_x, length_y, length_z)

Arguments

Type	Intent	Optional		Name
class(aim_star)			::	this
integer,	intent(in)		::	length_x
integer,	intent(in)		::	length_y
integer,	intent(in),	optional	::	length_z

procedure, private, :: calc_nsites => calc_nsites_aim_star

private function calc_nsites_aim_star(this, length_x, length_y, length_z) result(n_sites)

Arguments

Type	Intent	Optional		Name
class(aim_star)			::	this
integer,	intent(in)		::	length_x
integer,	intent(in)		::	length_y
integer,	intent(in),	optional	::	length_z

Return Value integer

procedure, private, :: initialize_sites => init_sites_aim_star

private subroutine init_sites_aim_star(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim_star)				::	this

procedure, public :: is_periodic => is_periodic_aim_star

private pure function is_periodic_aim_star(this, dimen)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim_star),	intent(in)			::	this
integer,	intent(in),	optional		::	dimen

Return Value logical

procedure, public :: get_length => get_length_aim_star

private pure function get_length_aim_star(this, dimen)

Arguments

Type	Intent	Optional	Attributes		Name
class(aim_star),	intent(in)			::	this
integer,	intent(in),	optional		::	dimen

Return Value integer

Source Code

    type, extends(aim) :: aim_star
        private

    contains
        private

        procedure :: set_length => set_length_aim_star
        procedure :: calc_nsites => calc_nsites_aim_star
        procedure :: initialize_sites => init_sites_aim_star

        procedure, public :: is_periodic => is_periodic_aim_star
        procedure, public :: get_length => get_length_aim_star

    end type aim_star

aim_star Derived Type

Contents

Variables

Type-Bound Procedures

Source Code

type, private, extends(aim) :: aim_star

Contents

Variables

Type-Bound Procedures

Source Code

Components

Type-Bound Procedures

procedure, public :: get_nsites

private elemental function get_nsites(this)

Arguments

Return Value integer

procedure, public :: get_ndim

private elemental function get_ndim(this)

Arguments

Return Value integer

procedure, public :: get_nconnect_max

private function get_nconnect_max(this)

Arguments

Return Value integer

procedure, public :: is_periodic_x

private function is_periodic_x(this)

Arguments

Return Value logical

procedure, public :: is_periodic_y

private function is_periodic_y(this)

Arguments

Return Value logical

procedure, public :: get_site_index

private function get_site_index(this, ind)

Arguments

Return Value integer

procedure, public :: get_neighbors => get_neighbors_lattice

private function get_neighbors_lattice(this, ind) result(neighbors)

Arguments

Return Value integer, allocatable, (:)

procedure, public :: get_num_neighbors => get_num_neighbors_lattice

private function get_num_neighbors_lattice(this, ind) result(n_neighbors)

Arguments

Return Value integer

procedure, public :: get_spinorb_neighbors => get_spinorb_neighbors_lat

private function get_spinorb_neighbors_lat(this, spinorb) result(neighbors)

Arguments

Return Value integer, allocatable, (:)

procedure, public :: is_k_space

private function is_k_space(this)

Arguments

Return Value logical

procedure, public :: print_lat

private subroutine print_lat(this)

Arguments

procedure, public :: add_k_vec

private pure function add_k_vec(this, k_1, k_2) result(k_out)

Arguments

Return Value integer, (3)

procedure, public :: inv_k_vec

private function inv_k_vec(this, k) result(k_inv)

Arguments

Return Value integer, (3)

procedure, public :: get_sym

private pure function get_sym(this, orb) result(sym)

Arguments

Return Value integer

procedure, public :: subtract_k_vec

private function subtract_k_vec(this, k_1, k_2) result(k_out)

Arguments

Return Value integer, (3)

procedure, public :: get_sym_from_k

private pure function get_sym_from_k(this, k) result(sym)

Arguments

Return Value integer

procedure, public :: set_sym

private subroutine set_sym(this, orb, sym)

Arguments

procedure, public :: get_name

private function get_name(this) result(lattice_name)