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