mirror of https://gitlab.com/QEF/q-e.git
100 lines
3.2 KiB
Fortran
100 lines
3.2 KiB
Fortran
!
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! Copyright (C) 2005 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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subroutine report_mag
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!----------------------------------------------------------------------------
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! This subroutine prints out information about the local magnetization
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! and/or charge, integrated around the atomic positions at points which
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! are calculated in make_pointlists
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!
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, tau, ityp
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USE io_global, ONLY : stdout
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use constants, ONLY : pi
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USE scf, ONLY : rho
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use noncollin_module
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USE lsda_mod, ONLY : nspin
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implicit none
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real(DP) :: theta,phi,norm,norm1
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integer :: ipol,iat
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real (DP) :: r1_loc(nat), m1_loc(nspin-1,nat)
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!
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! get_local integrates on the previously determined points
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!
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call get_locals(r1_loc,m1_loc,rho%of_r)
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do iat = 1,nat
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if (noncolin) then
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!
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! norm is the length of the magnetic moment vector
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!
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norm= dsqrt(m1_loc(1,iat)**2+m1_loc(2,iat)**2+m1_loc(3,iat)**2)
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!
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! norm1 is the length of the projection of the mm vector into
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! the xy plane
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!
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norm1 = dsqrt(m1_loc(1,iat)**2+m1_loc(2,iat)**2)
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! calculate the polar angles of the magnetic moment
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if(norm.gt.1.d-10) then
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theta = acos(m1_loc(3,iat)/norm)
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if (norm1.gt.1.d-10) then
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phi = acos(m1_loc(1,iat)/norm1)
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if (m1_loc(2,iat).lt.0.d0) phi = - phi
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else
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phi = 2.d0*pi
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endif
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else
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theta = 2.d0*pi
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phi = 2.d0*pi
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endif
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! go to degrees
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theta = theta*180.d0/pi
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phi = phi*180.d0/pi
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end if
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WRITE( stdout,1010)
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WRITE( stdout,1011) iat,(tau(ipol,iat),ipol=1,3)
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WRITE( stdout,1014) r1_loc (iat)
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if (noncolin) then
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WRITE( stdout,1012) (m1_loc(ipol,iat),ipol=1,3)
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WRITE( stdout,1018) (m1_loc(ipol,iat)/r1_loc(iat),ipol=1,3)
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WRITE( stdout,1013) norm,theta,phi
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if (i_cons.eq.1) then
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WRITE( stdout,1015) (mcons(ipol,ityp(iat)),ipol=1,3)
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else if (i_cons.eq.2) then
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WRITE( stdout,1017) 180.d0 * acos(mcons(3,ityp(iat)))/pi
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endif
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else
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WRITE( stdout,1012) m1_loc(1,iat)
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WRITE( stdout,1018) m1_loc(1,iat)/r1_loc(iat)
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if (i_cons.eq.1) WRITE( stdout,1015) mcons(1,ityp(iat))
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endif
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WRITE( stdout,1010)
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enddo
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1010 format (/,1x,78('='))
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1011 format (5x,'atom number ',i4,' relative position : ',3f9.4)
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1012 format (5x,'magnetization : ',3f12.6)
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1013 format (5x,'polar coord.: r, theta, phi [deg] : ',3f12.6)
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1014 format (5x,'charge : ',f12.6)
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1018 format (5x,'magnetization/charge:',3f12.6)
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1015 format (5x,'constrained moment : ',3f12.6)
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1017 format (5x,'constrained theta [deg] : ',f12.6)
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end subroutine report_mag
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