mod_fermisurf_basic Module

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public,	parameter	::	ROOT_ANY	=	0
integer,	public,	parameter	::	ROOT_REAL	=	1
integer,	public,	parameter	::	ROOT_IMAG	=	2

Functions

public function get_cubesinfo_filename(nCub3, lintermediate) result(filename)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nCub3(3)
logical,	intent(in)			::	lintermediate

Return Value character(len=256)

Subroutines

public subroutine testpath(inc, lattice, cluster, tgmatrx)

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Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(inout)			::	tgmatrx

public subroutine connect_eigw_in_substeps(inc, lattice, cluster, tgmatrx, nsteps, kends, connection, ksub, eigw, LVeig, RVeig)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nsteps
double precision,	intent(in)			::	kends(3,2)
integer,	intent(out)			::	connection(inc%almso,nsteps+1)
double precision,	intent(out)			::	ksub(3,nsteps+1)
double complex,	intent(out)			::	eigw(inc%almso,nsteps+1)
double complex,	intent(out)			::	LVeig(inc%almso,inc%almso,nsteps+1)
double complex,	intent(out)			::	RVeig(inc%almso,inc%almso,nsteps+1)

public subroutine connect_eigw_in_substeps_memopt(inc, lattice, cluster, tgmatrx, nsteps, kends, connection, ksub, eigw, LVeig, RVeig, nb_bands)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nsteps
double precision,	intent(in)			::	kends(3,2)
integer,	intent(out)			::	connection(inc%neig,nsteps+1)
double precision,	intent(out)			::	ksub(3,nsteps+1)
double complex,	intent(out)			::	eigw(inc%neig,nsteps+1)
double complex,	intent(out)			::	LVeig(inc%almso,inc%neig,nsteps+1)
double complex,	intent(out)			::	RVeig(inc%almso,inc%neig,nsteps+1)
integer,	intent(out)			::	nb_bands

public subroutine roots_along_edge(inc, lattice, cluster, tgmatrx, nsteps, kends, niterate, roottype, rooteps, nroot, lmroot, kroot, LVroot, RVroot, eigwroot, uio, eigwends)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nsteps
double precision,	intent(in)			::	kends(3,2)
integer,	intent(in)			::	niterate
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
integer,	intent(out)			::	nroot
integer,	intent(out)			::	lmroot(inc%nrootmax)
double precision,	intent(out)			::	kroot(3,inc%nrootmax)
double complex,	intent(out)			::	LVroot(inc%almso,inc%almso,inc%nrootmax)
double complex,	intent(out)			::	RVroot(inc%almso,inc%almso,inc%nrootmax)
double complex,	intent(out)			::	eigwroot(inc%almso,inc%nrootmax)
integer,	intent(in)			::	uio
double complex,	intent(out),	optional		::	eigwends(2,inc%nrootmax)

public subroutine roots_along_edge_memopt(inc, lattice, cluster, tgmatrx, nsteps, kends, niterate, roottype, rooteps, nroot, lmroot, kroot, LVroot, RVroot, eigwroot, uio, eigwends)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nsteps
double precision,	intent(in)			::	kends(3,2)
integer,	intent(in)			::	niterate
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
integer,	intent(out)			::	nroot
integer,	intent(out)			::	lmroot(inc%nrootmax)
double precision,	intent(out)			::	kroot(3,inc%nrootmax)
double complex,	intent(out)			::	LVroot(inc%almso,inc%neig,inc%nrootmax)
double complex,	intent(out)			::	RVroot(inc%almso,inc%neig,inc%nrootmax)
double complex,	intent(out)			::	eigwroot(inc%neig,inc%nrootmax)
integer,	intent(in)			::	uio
double complex,	intent(out),	optional		::	eigwends(2,inc%nrootmax)

public subroutine find_roots_any_eigw(almso, nsteps, connection, eigw, roottype, rooteps, anyroot)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	almso
integer,	intent(in)			::	nsteps
integer,	intent(in)			::	connection(almso,nsteps+1)
double complex,	intent(in)			::	eigw(almso,nsteps+1)
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
logical,	intent(out)			::	anyroot

public subroutine find_roots_any_eigw_memopt(neig, reig, nb_bands, nsteps, connection, eigw, roottype, rooteps, anyroot)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	neig
double precision,	intent(in)			::	reig
integer,	intent(in)			::	nb_bands
integer,	intent(in)			::	nsteps
integer,	intent(in)			::	connection(neig,nsteps+1)
double complex,	intent(in)			::	eigw(neig,nsteps+1)
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
logical,	intent(out)			::	anyroot

private subroutine find_roots_lm_eigw(almso, nsteps, connection, eigw, roottype, rooteps, lm1, root_interval)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	almso
integer,	intent(in)			::	nsteps
integer,	intent(in)			::	connection(almso,nsteps+1)
double complex,	intent(in)			::	eigw(almso,nsteps+1)
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
integer,	intent(in)			::	lm1
integer,	intent(out)			::	root_interval

private subroutine find_roots_lm_eigw_memopt(neig, reig, nsteps, connection, eigw, roottype, rooteps, lm1, root_interval)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	neig
double precision,	intent(in)			::	reig
integer,	intent(in)			::	nsteps
integer,	intent(in)			::	connection(neig,nsteps+1)
double complex,	intent(in)			::	eigw(neig,nsteps+1)
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
integer,	intent(in)			::	lm1
integer,	intent(out)			::	root_interval

public subroutine compare_two_eigv_in_substeps(inc, lattice, cluster, tgmatrx, nsteps, kends, lm_in, LV1all, RV2ref, eigw2ref, match)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nsteps
double precision,	intent(in)			::	kends(3,2)
integer,	intent(in)			::	lm_in
double complex,	intent(in)			::	LV1all(inc%almso,inc%almso)
double complex,	intent(in)			::	RV2ref(inc%almso)
double complex,	intent(in)			::	eigw2ref
logical,	intent(out)			::	match

public subroutine compare_two_eigv_in_substeps_memopt(inc, lattice, cluster, tgmatrx, nsteps, kends, lm_in, LV1all, RV2ref, eigw2ref, match)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nsteps
double precision,	intent(in)			::	kends(3,2)
integer,	intent(in)			::	lm_in
double complex,	intent(in)			::	LV1all(inc%almso,inc%neig)
double complex,	intent(in)			::	RV2ref(inc%almso)
double complex,	intent(in)			::	eigw2ref
logical,	intent(out)			::	match

public subroutine unroll_ixyz(ixyz, nCub3, ii3)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ixyz
integer,	intent(in)			::	nCub3(3)
integer,	intent(out)			::	ii3(3)

public subroutine save_cubesfile(nCub3, nmarked, imarked, lintermediate)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nCub3(3)
integer,	intent(in)			::	nmarked
integer,	intent(in)			::	imarked(nmarked)
logical,	intent(in),	optional		::	lintermediate

public subroutine read_cubesfile(nCub3, nmarked, imarked, nCub3_intermediate)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(out)			::	nCub3(3)
integer,	intent(out)			::	nmarked
integer,	intent(out),		allocatable	::	imarked(:)
integer,	intent(in),	optional		::	nCub3_intermediate(3)

public subroutine mark_cubes_FScross(inc, lattice, cluster, tgmatrx, nCub3, nsteps, nverts, nedges, diag_ids, bounds, roottype, rooteps, nmarked, imarked)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nCub3(3)
integer,	intent(in)			::	nsteps
integer,	intent(in)			::	nverts
integer,	intent(in)			::	nedges
integer,	intent(in)			::	diag_ids(2,nedges)
double precision,	intent(in)			::	bounds(3,2)
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
integer,	intent(inout)			::	nmarked
integer,	intent(inout),		allocatable	::	imarked(:)

public subroutine mark_cubes_FScross_memopt(inc, lattice, cluster, tgmatrx, nCub3, nsteps, nverts, nedges, diag_ids, bounds, roottype, rooteps, nmarked, imarked)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(cluster_TYPE),	intent(in)			::	cluster
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
integer,	intent(in)			::	nCub3(3)
integer,	intent(in)			::	nsteps
integer,	intent(in)			::	nverts
integer,	intent(in)			::	nedges
integer,	intent(in)			::	diag_ids(2,nedges)
double precision,	intent(in)			::	bounds(3,2)
integer,	intent(in)			::	roottype
double precision,	intent(in)			::	rooteps
integer,	intent(inout)			::	nmarked
integer,	intent(inout),		allocatable	::	imarked(:)

public subroutine generate_cubevertices(nCub3, cubeid, bounds, kverts)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nCub3(3)
integer,	intent(in)			::	cubeid
double precision,	intent(in)			::	bounds(3,2)
double precision,	intent(out)			::	kverts(3,8)

public subroutine generate_squarevertices(nCub3, cubeid, bounds, kverts)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nCub3(3)
integer,	intent(in)			::	cubeid
double precision,	intent(in)			::	bounds(3,2)
double precision,	intent(out)			::	kverts(3,4)

public subroutine save_kpointsfile_vis(nkpts, nkpts_irr, kpoints, nsym, isym, kpt2irr, irr2kpt, vis2int, filenamein)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nkpts_irr
double precision,	intent(in)			::	kpoints(3,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
integer,	intent(in)			::	kpt2irr(nkpts)
integer,	intent(in)			::	irr2kpt(nkpts_irr)
integer,	intent(in),	optional		::	vis2int(nkpts)
character(len=*),	intent(in),	optional		::	filenamein

public subroutine save_kpointsfile_int(nkpts, kpoints, areas, nsym, isym, filenamein)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nkpts
double precision,	intent(in)			::	kpoints(3,nkpts)
double precision,	intent(in)			::	areas(nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
character(len=*),	intent(in),	optional		::	filenamein

public subroutine find_kpoints_irredset(bounds, nkpts, kpoints, nkpts_irr, kpt2irr, irr2kpt)

Arguments

Type	Intent	Optional	Attributes		Name
double precision,	intent(in)			::	bounds(3,2)
integer,	intent(in)			::	nkpts
double precision,	intent(in)			::	kpoints(3,nkpts)
integer,	intent(out)			::	nkpts_irr
integer,	intent(out),		allocatable	::	kpt2irr(:)
integer,	intent(out),		allocatable	::	irr2kpt(:)