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!
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
!
MODULE noncollin_module
USE kinds, ONLY : DP
USE parameters, ONLY : ntypx
!
SAVE
!
INTEGER :: &
npol, & ! number of coordinates of wfc
report, & ! print the local quantities (magnet. and rho)
! every #report iterations
nspin_lsda = 1, & ! =1 when nspin=1,4 =2 when nspin=2
nspin_mag = 1, & ! =1 when nspin=1,4 (domag=.false.), =2 when
! nspin=2, =4 nspin=4 (domag=.true.)
nspin_gga = 1, & ! =1 when nspin=1,4 (domag=.false.)
! =2 when nspin=2,4 (domag=.true.) (needed with gga)
i_cons = 0 ! indicator for constrained local quantities
!
INTEGER, ALLOCATABLE :: &
! ! when spherical (non-overlapping) integration
pointlist(:) ! regions are defined around atoms this index
! says for each point in the fft grid to which
! atom it is assigned (0 if no atom is selected)
!
LOGICAL :: &
noncolin, & ! true if noncollinear magnetism is allowed
lsign=.FALSE. ! if true use the sign feature to calculate
! rhoup and rhodw
!
REAL (DP) :: &
angle1(ntypx), &! Define the polar coordinates of the starting
angle2(ntypx), &! magnetization's direction for each atom
mcons(3,ntypx)=0.d0, &! constrained values for local variables
magtot_nc(3), &! total magnetization
bfield(3)=0.d0, &! magnetic field used in some cases
vtcon, &! contribution of the constraining fields to
! the total energy
r_m(ntypx) = 0.0d0, &! Radius for local integrations for each type
lambda ! prefactor in the penalty functional
! for constraints
!
REAL (DP), ALLOCATABLE :: &
factlist(:), &! weight factors for local integrations
m_loc(:,:) ! local integrated magnetization
REAL(DP) :: &
ux(3) ! versor for deciding signs in gga
!
CONTAINS
!
!------------------------------------------------------------------------
SUBROUTINE deallocate_noncol()
!------------------------------------------------------------------------
!
IF ( ALLOCATED( pointlist) ) DEALLOCATE( pointlist )
IF ( ALLOCATED( factlist ) ) DEALLOCATE( factlist )
IF ( ALLOCATED( m_loc ) ) DEALLOCATE( m_loc )
!
END SUBROUTINE deallocate_noncol
!
END MODULE noncollin_module
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