mod_calconfs Module

Uses

- mod_ioformat

Variables

Type	Visibility	Attributes		Name		Initial
integer,	private,	parameter	::	SPCZMAX	=	1
integer,	private,	parameter	::	SPCXY0	=	2
integer,	private,	parameter	::	ROT_NO	=	0
integer,	private,	parameter	::	ROT_FULLBZ	=	1
integer,	private,	parameter	::	ROT_SPEC	=	2
logical,	private,	save	::	cfg_read	=	.false.
type(cfg_TYPE),	private,	save	::	cfg

Derived Types

type, private :: cfg_TYPE

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	N1	=	16
integer,	public		::	lspin	=	-1
integer,	public		::	lfvel	=	-1
integer,	public		::	lrashba	=	-1
integer,	public		::	lspinperatom	=	-1
integer,	public		::	ltorqperatom	=	-1
integer,	public		::	ltorq	=	-1
integer,	public		::	lspinflux	=	-1
integer,	public		::	lalpha	=	-1
integer,	public		::	nsqa	=	-1
integer,	public		::	mode	=	-1
integer,	public		::	rotatemode	=	-1
integer,	public		::	ilayer	=	-1
double precision,	public		::	dk_fv	=	-1d0
logical,	public		::	saveeigv	=	.false.
logical,	public		::	simpson	=	.false.
integer,	public		::	N2	=	3
integer,	public,	allocatable	::	ispincomb(:)
double precision,	public,	allocatable	::	nvect(:,:)

Functions

public function get_nsqa()

Arguments

None

Return Value integer

Subroutines

public subroutine calc_on_fsurf_inputcard(inc, lattice, cluster, tgmatrx, nkpts, kpoints)

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(inout)			::	nkpts
double precision,	intent(inout),		allocatable	::	kpoints(:,:)

public subroutine calc_on_fsurf(inc, lattice, cluster, tgmatrx, nkpts, kpoints, fermivelocity, spinvalue, save_eigv, spinvec, spinvec_atom, torqvalue, torqvalue_atom, spinflux_atom, alphavalue)

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)			::	nkpts
double precision,	intent(in)			::	kpoints(3,nkpts)
double precision,	intent(inout),		allocatable	::	fermivelocity(:,:)
double precision,	intent(inout),		allocatable	::	spinvalue(:,:,:)
logical,	intent(in),	optional		::	save_eigv
double precision,	intent(inout),		allocatable	::	spinvec(:,:,:,:)
double precision,	intent(inout),		allocatable	::	spinvec_atom(:,:,:,:)
double precision,	intent(inout),		allocatable	::	torqvalue(:,:,:)
double precision,	intent(inout),		allocatable	::	torqvalue_atom(:,:,:,:)
double precision,	intent(inout),		allocatable	::	spinflux_atom(:,:,:,:)
double precision,	intent(inout),		allocatable	::	alphavalue(:,:,:)

public subroutine calc_spinvalue_state(inc, tgmatrx, rveig_in, spin_value, eigvect_rot)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
double complex,	intent(in)			::	rveig_in(inc%almso,inc%ndegen)
double precision,	intent(out)			::	spin_value(inc%ndegen,cfg%nsqa)
double complex,	intent(out),	optional		::	eigvect_rot(inc%lmmaxso,inc%natypd,inc%ndegen,cfg%nsqa)

private subroutine calc_spinvalue_state_generalized(inc, tgmatrx, rveig_in, spin_value, spinvec, spinvec_atom, torq_value, torq_value_atom, spinflux_atom, alpha_value, eigvect_rot)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(tgmatrx_TYPE),	intent(in)			::	tgmatrx
double complex,	intent(in)			::	rveig_in(inc%almso,inc%ndegen)
double precision,	intent(out)			::	spin_value(inc%ndegen,cfg%nsqa)
double precision,	intent(inout),		allocatable	::	spinvec(:,:,:)
double precision,	intent(inout),		allocatable	::	spinvec_atom(:,:,:)
double precision,	intent(inout),		allocatable	::	torq_value(:,:)
double precision,	intent(inout),		allocatable	::	torq_value_atom(:,:,:)
double precision,	intent(inout),		allocatable	::	spinflux_atom(:,:,:)
double precision,	intent(inout),		allocatable	::	alpha_value(:,:)
double complex,	intent(inout),	optional		::	eigvect_rot(:,:,:,:)

private subroutine calc_fermivel_new(inc, lattice, cluster, tgmatrx, kpoint, eigw_in, LVin, RVin, fermi_velocity)

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
double precision,	intent(in)			::	kpoint(3)
double complex,	intent(in)			::	eigw_in
double complex,	intent(in)			::	LVin(inc%almso)
double complex,	intent(in)			::	RVin(inc%almso)
double precision,	intent(out)			::	fermi_velocity(3)

private subroutine calc_fermivel(inc, lattice, cluster, tgmatrx, kpoint, eigw_in, LVin, RVin, fermi_velocity)

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
double precision,	intent(in)			::	kpoint(3)
double complex,	intent(in)			::	eigw_in
double complex,	intent(in)			::	LVin(inc%almso)
double complex,	intent(in)			::	RVin(inc%almso)
double precision,	intent(out)			::	fermi_velocity(3)

private subroutine read_cfg(force_spinread)

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in),	optional		::	force_spinread

private subroutine convert_nvect(angrep, dtmpin, nvect)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	angrep
double precision,	intent(in)			::	dtmpin(3)
double precision,	intent(out)			::	nvect(3)

private subroutine save_fermivelocity(filemode, nkpts, fermivel, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
double precision,	intent(in)			::	fermivel(3,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_spinvalue(filemode, nkpts, nsqa, ndegen, ispincomb, nvect, spinval, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nsqa
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	ispincomb(nsqa)
double precision,	intent(in)			::	nvect(3,nsqa)
double precision,	intent(in)			::	spinval(ndegen,nsqa,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_spinvec(filemode, nkpts, nsqa, ndegen, ispincomb, nvect, spinvec, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nsqa
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	ispincomb(nsqa)
double precision,	intent(in)			::	nvect(3,nsqa)
double precision,	intent(in)			::	spinvec(3,ndegen,nsqa,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_spinvec_atom(filemode, nkpts, ndegen, natyp, spinvec_atom, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	natyp
double precision,	intent(in)			::	spinvec_atom(3,natyp,ndegen,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_torqvalue(filemode, nkpts, ndegen, torqval, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	ndegen
double precision,	intent(in)			::	torqval(3,ndegen,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_torqvalue_atom(filemode, nkpts, ndegen, natyp, torqval_atom, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	natyp
double precision,	intent(in)			::	torqval_atom(3,natyp,ndegen,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_spinflux_atom(filemode, nkpts, ndegen, natyp, spinflux_atom, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	natyp
double precision,	intent(in)			::	spinflux_atom(3,natyp,ndegen,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

private subroutine save_alpha(filemode, nkpts, ndegen, alpha, nsym, isym)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	filemode
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	ndegen
double precision,	intent(in)			::	alpha(3,ndegen,nkpts)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)

public subroutine calculate_response_functions_CRTA_int(nsym, isym, rotmat, alat, BZVol, ndeg, natyp, nkpts, areas, fermivel, torqval, torqval_atom, spinvec_atom, spinflux)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
double precision,	intent(in)			::	rotmat(64,3,3)
double precision,	intent(in)			::	alat
double precision,	intent(in)			::	BZVol
integer,	intent(in)			::	ndeg
integer,	intent(in)			::	natyp
integer,	intent(in)			::	nkpts
double precision,	intent(in)			::	areas(nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
double precision,	intent(in),		allocatable	::	torqval(:,:,:)
double precision,	intent(in),		allocatable	::	torqval_atom(:,:,:,:)
double precision,	intent(in),		allocatable	::	spinvec_atom(:,:,:,:)
double precision,	intent(in),		allocatable	::	spinflux(:,:,:,:)

public subroutine calculate_response_functions_CRTA_vis(nBZdim, nsym, isym, rotmat, alat, BZVol, ndeg, natyp, nkpts, nkpts_all, kpt2irr, irr2kpt, kpoints, fermivel, torqval, torqval_atom, spinvec_atom, spinflux)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nBZdim
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
double precision,	intent(in)			::	rotmat(64,3,3)
double precision,	intent(in)			::	alat
double precision,	intent(in)			::	BZVol
integer,	intent(in)			::	ndeg
integer,	intent(in)			::	natyp
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nkpts_all
integer,	intent(in)			::	kpt2irr(nkpts_all)
integer,	intent(in)			::	irr2kpt(nkpts)
double precision,	intent(in)			::	kpoints(3,nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
double precision,	intent(in),		allocatable	::	torqval(:,:,:)
double precision,	intent(in),		allocatable	::	torqval_atom(:,:,:,:)
double precision,	intent(in),		allocatable	::	spinvec_atom(:,:,:,:)
double precision,	intent(in),		allocatable	::	spinflux(:,:,:,:)

private subroutine calculate_torkance_CRTA_vis_simpson2D(nsym, isym, rotmat, alat, BZVol, ndeg, nkpts, nkpts_all, kpt2irr, irr2kpt, kpoints, fermivel, torqval)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
double precision,	intent(in)			::	rotmat(64,3,3)
double precision,	intent(in)			::	alat
double precision,	intent(in)			::	BZVol
integer,	intent(in)			::	ndeg
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nkpts_all
integer,	intent(in)			::	kpt2irr(nkpts_all)
integer,	intent(in)			::	irr2kpt(nkpts)
double precision,	intent(in)			::	kpoints(3,nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
double precision,	intent(in)			::	torqval(3,ndeg,nkpts)

public subroutine order_lines(kpt2irr, nkpts_all, kpt2irr_ord, band_indices, nkpts_band, nbands)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	kpt2irr(nkpts_all)
integer,	intent(in)			::	nkpts_all
integer,	intent(out)			::	kpt2irr_ord(nkpts_all)
integer,	intent(out)			::	band_indices(nkpts_all)
integer,			allocatable	::	nkpts_band(:)
integer,	intent(out)			::	nbands

private recursive subroutine traceback_band(i_ord, i_band, i, kpt2irr, nkpts_all, kpt2irr_ord, band_indices, i_ord_new)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	i_ord
integer,	intent(in)			::	i_band
integer,	intent(in)			::	i
integer,	intent(in)			::	kpt2irr(nkpts_all)
integer,	intent(in)			::	nkpts_all
integer,	intent(out)			::	kpt2irr_ord(nkpts_all)
integer,	intent(out)			::	band_indices(nkpts_all)
integer				::	i_ord_new

public subroutine calculate_spinmixing_int(nsym, ndeg, nsqa, nkpts, areas, fermivel, spinval, spinmix, dos, printout, BZVol)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	ndeg
integer,	intent(in)			::	nsqa
integer,	intent(in)			::	nkpts
double precision,	intent(in)			::	areas(nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
double precision,	intent(in)			::	spinval(ndeg,nsqa,nkpts)
double precision,	intent(out)			::	spinmix(nsqa)
double precision,	intent(out)			::	dos
logical,	intent(in)			::	printout
double precision,	intent(in),	optional		::	BZVol

public subroutine calculate_dos_int(nsym, isym, rotmat, alat, BZVol, nkpts, areas, fermivel, BZdim)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
double precision,	intent(in)			::	rotmat(64,3,3)
double precision,	intent(in)			::	alat
double precision,	intent(in)			::	BZVol
integer,	intent(in)			::	nkpts
double precision,	intent(in)			::	areas(nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
integer,	intent(in)			::	BZdim

public subroutine calculate_spinmixing_vis(nsym, ndeg, nsqa, nkpts, nkpts_all, kpt2irr, kpoints, fermivel, spinval, spinmix, dos, printout, BZVol, nBZdim)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	ndeg
integer,	intent(in)			::	nsqa
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nkpts_all
integer,	intent(in)			::	kpt2irr(nkpts_all)
double precision,	intent(in)			::	kpoints(3,nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
double precision,	intent(in)			::	spinval(ndeg,nsqa,nkpts)
double precision,	intent(out)			::	spinmix(nsqa)
double precision,	intent(out)			::	dos
logical,	intent(in)			::	printout
double precision,	intent(in)			::	BZVol
integer,	intent(in)			::	nBZdim

private subroutine calculate_dos_vis(nsym, nkpts, nkpts_all, kpt2irr, kpoints, fermivel, dos, printout, BZVol)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nkpts_all
integer,	intent(in)			::	kpt2irr(nkpts_all)
double precision,	intent(in)			::	kpoints(3,nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)
double precision,	intent(out)			::	dos
logical,	intent(in)			::	printout
double precision,	intent(in),	optional		::	BZVol

private subroutine calculate_and_save_weights(nkpts, nsym, isym, areas, fermivel)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nkpts
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
double precision,	intent(in)			::	areas(nkpts)
double precision,	intent(in)			::	fermivel(3,nkpts)