Commit 61f307b0 authored by giannozz's avatar giannozz

Spin polarization is rho(up)-rho(dw), not the other way round!

Check on unchecked variable removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12171 c92efa57-630b-4861-b058-cf58834340f0
parent b82a157f
......@@ -61,7 +61,7 @@ SUBROUTINE potinit()
REAL(DP) :: charge ! the starting charge
REAL(DP) :: etotefield !
REAL(DP) :: fact
INTEGER :: is, ios
INTEGER :: is
LOGICAL :: exst
CHARACTER(LEN=256) :: filename
!
......@@ -89,21 +89,14 @@ SUBROUTINE potinit()
CALL read_rho ( rho, nspin )
ELSE
!
! ... force theorem: read rho only from lsda calculation,
! ... set noncolinear magnetization from angles
! ... 'force theorem' calculation of MAE: read rho only from previous
! ... lsda calculation, set noncolinear magnetization from angles
!
CALL read_rho ( rho%of_r, 2 )
CALL nc_magnetization_from_lsda ( dfftp%nnr, nspin, rho%of_r )
END IF
!
IF ( ios /= 0 ) THEN
!
WRITE( stdout, '(/5X,"Error reading from file :"/5X,A,/)' ) &
TRIM( filename )
!
CALL errore ( 'potinit' , 'reading starting density', ios)
!
ELSE IF ( lscf ) THEN
IF ( lscf ) THEN
!
WRITE( stdout, '(/5X, &
& "The initial density is read from file :"/5X,A,/)' ) &
......@@ -288,7 +281,7 @@ SUBROUTINE nc_magnetization_from_lsda ( nnr, nspin, rho )
! On input, rho(1)=rho_up, rho(2)=rho_down
! Set rho(1)=rho_tot, rho(3)=rho_up-rho_down=magnetization
!
rho(:,3) = rho(:,2)-rho(:,1)
rho(:,3) = rho(:,1)-rho(:,2)
rho(:,1) = rho(:,1)+rho(:,2)
!
! now set rho(2)=magn*sin(theta)*cos(phi) x
......
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