mod_symmetries Module

Uses

- mod_pointgrp
- mod_findgroup
- mod_mympi

Derived Types

type, public :: symmetries_TYPE

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	N	=	5
integer,	public		::	nsym_used
integer,	public		::	nsym_found
double precision,	public		::	rotmat(64,3,3)
character(len=10),	public		::	rotname(64)
integer,	public,	allocatable	::	isym_used(:)
integer,	public,	allocatable	::	isym_found(:)
integer,	public,	allocatable	::	isym_notused(:)

Functions

public function points_in_wedge(nfaces, nvec, dscal, npts, points, mode)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nfaces
double precision,	intent(in)			::	nvec(3,nfaces)
double precision,	intent(in)			::	dscal(nfaces)
integer,	intent(in)			::	npts
double precision,	intent(in)			::	points(3,npts)
character(len=*),	intent(in)			::	mode

Return Value logical

public function singlepoint_in_wedge(nfaces, nvec, dscal, point)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nfaces
double precision,	intent(in)			::	nvec(3,nfaces)
double precision,	intent(in)			::	dscal(nfaces)
double precision,	intent(in)			::	point(3)

Return Value logical

Subroutines

public subroutine unfold_visarrays(nkpts_all, nkpts_irr, kpt2irr_in, kpoints_in, kpt2irr_out, irr2kpt_out, kpoints_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nkpts_all
integer,	intent(in)			::	nkpts_irr
integer,	intent(in)			::	kpt2irr_in(nkpts_all)
double precision,	intent(in)			::	kpoints_in(3,nkpts_irr)
integer,	intent(out),		allocatable	::	kpt2irr_out(:)
integer,	intent(out),		allocatable	::	irr2kpt_out(:)
double precision,	intent(out),		allocatable	::	kpoints_out(:,:)

public subroutine expand_visarrays(nsym, nkpts1, nkpts_irr1, kpt2irr1, irr2kpt1, kpt2irr, irr2kpt)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	nkpts1
integer,	intent(in)			::	nkpts_irr1
integer,	intent(in)			::	kpt2irr1(nkpts1)
integer,	intent(in)			::	irr2kpt1(nkpts_irr1)
integer,	intent(out),		allocatable	::	kpt2irr(:)
integer,	intent(out),		allocatable	::	irr2kpt(:)

public subroutine expand_areas(nsym, nkpts_in, areas_in, areas_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	nkpts_in
double precision,	intent(in)			::	areas_in(nkpts_in)
double precision,	intent(out),		allocatable	::	areas_out(:)

public subroutine expand_spinvalues(nsym, ndegen, nsqa, nkpts_in, spinval_in, spinval_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	nsqa
integer,	intent(in)			::	nkpts_in
double precision,	intent(in)			::	spinval_in(ndegen,nsqa,nkpts_in)
double precision,	intent(out),		allocatable	::	spinval_out(:,:,:)

public subroutine expand_torqvalues(nsym, ndegen, nkpts_in, torqval_in, torqval_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nsym
integer,	intent(in)			::	ndegen
integer,	intent(in)			::	nkpts_in
double precision,	intent(in)			::	torqval_in(3,ndegen,nkpts_in)
double precision,	intent(out),		allocatable	::	torqval_out(:,:,:)

public subroutine rotate_kpoints(rotmat, nkpts_in, kpoints_in, nsym, isym, nkpts_out, kpoints_out)

Arguments

Type	Intent	Optional	Attributes		Name
double precision,	intent(in)			::	rotmat(64,3,3)
integer,	intent(in)			::	nkpts_in
double precision,	intent(in)			::	kpoints_in(3,nkpts_in)
integer,	intent(in)			::	nsym
integer,	intent(in)			::	isym(nsym)
integer,	intent(out)			::	nkpts_out
double precision,	intent(out),		allocatable	::	kpoints_out(:,:)

public subroutine get_2DIBZwedge_lines(recbv, nsym, rotmat, isym, nBZlines, nvec, dscal, bounds)

Arguments

Type	Intent	Optional	Attributes		Name
double precision,	intent(in)			::	recbv(3,3)
integer,	intent(in)			::	nsym
double precision,	intent(in)			::	rotmat(64,3,3)
integer,	intent(in)			::	isym(nsym)
integer,	intent(out)			::	nBZlines
double precision,	intent(out),		allocatable	::	nvec(:,:)
double precision,	intent(out),		allocatable	::	dscal(:)
double precision,	intent(out)			::	bounds(3,2)

public subroutine get_IBZwedge_faces(recbv, nsym, rotmat, isym, nfaces, nvec, dscal, bounds)

Arguments

Type	Intent	Optional	Attributes		Name
double precision,	intent(in)			::	recbv(3,3)
integer,	intent(in)			::	nsym
double precision,	intent(in)			::	rotmat(64,3,3)
integer,	intent(in)			::	isym(nsym)
integer,	intent(out)			::	nfaces
double precision,	intent(out),		allocatable	::	nvec(:,:)
double precision,	intent(out),		allocatable	::	dscal(:)
double precision,	intent(out)			::	bounds(3,2)

public subroutine set_symmetries(inc, lattice, symmetries)

Arguments

Type	Intent	Optional	Attributes		Name
type(inc_TYPE),	intent(in)			::	inc
type(lattice_TYPE),	intent(in)			::	lattice
type(symmetries_TYPE),	intent(out)			::	symmetries

private subroutine read_sym_inp(rotname, nsym, isymindex)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=10),	intent(in)			::	rotname(64)
integer,	intent(out)			::	nsym
integer,	intent(out),		allocatable	::	isymindex(:)