2003-10-30 21:40:10 +08:00
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!
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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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2003-11-06 01:52:13 +08:00
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MODULE noncollin_module
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2004-01-23 23:08:03 +08:00
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USE kinds, ONLY : DP
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USE parameters, ONLY : ntypx
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2003-10-30 21:40:10 +08:00
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!
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SAVE
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!
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INTEGER :: &
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2003-11-06 01:31:50 +08:00
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baco_ibm_xlf, & ! variable used to avoid a bug in mpxlf_r compiler
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2003-10-30 21:40:10 +08:00
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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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i_cons ! indicator for contrained local quantities
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!
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INTEGER, ALLOCATABLE :: &
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pointlist(:,:), & ! points in the integration volume
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! around atom na
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pointnum(:) ! number of such points
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!
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LOGICAL :: &
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noncolin ! true if noncollinear magnetism is allowed
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!
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REAL (KIND=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), &! constrained values for local variables
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vtcon, &! contribution of the constraining fields to
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! the total energy
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r_m, &! Radius for local integrations
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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 (KIND=DP), ALLOCATABLE :: &
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factlist(:,:), &! weightenig 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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! mcons(:,:), ! constrained values for local variables
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!
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2004-06-09 04:00:04 +08:00
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CONTAINS
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subroutine deallocate_noncol()
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IF ( ALLOCATED( pointlist) ) DEALLOCATE( pointlist )
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IF ( ALLOCATED( factlist ) ) DEALLOCATE( factlist )
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IF ( ALLOCATED( pointnum ) ) DEALLOCATE( pointnum )
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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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end subroutine deallocate_noncol
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!
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2003-11-06 01:52:13 +08:00
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END MODULE noncollin_module
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