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quantum-espresso
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The contribution of the magnetization is not calculated when domag is false. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5962 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-09-22 08:11:47 +00:00
parent ec1125455a
commit b46490c368
1 changed files with 15 additions and 11 deletions
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26
PW/scf_mod.f90
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@ -402,6 +402,7 @@ CONTAINS
USE constants, ONLY : e2, tpi, fpi
USE cell_base, ONLY : omega, tpiba2
USE gvect, ONLY : gg, gstart
USE spin_orb, ONLY : domag
USE control_flags, ONLY : gamma_only
USE paw_onecenter, ONLY : paw_ddot
USE mp_global, ONLY : intra_pool_comm
@ -486,27 +487,30 @@ CONTAINS
!
IF ( gamma_only ) rho_ddot = 2.D0 * rho_ddot
!
fac = e2*fpi / (tpi**2) ! lambda=1 a.u.
!
IF ( gstart == 2 ) THEN
IF (domag) THEN
fac = e2*fpi / (tpi**2) ! lambda=1 a.u.
!
rho_ddot = rho_ddot + &
IF ( gstart == 2 ) THEN
!
rho_ddot = rho_ddot + &
fac * ( REAL( CONJG( rho1%of_g(1,2))*(rho2%of_g(1,2) ) ) + &
REAL( CONJG( rho1%of_g(1,3))*(rho2%of_g(1,3) ) ) + &
REAL( CONJG( rho1%of_g(1,4))*(rho2%of_g(1,4) ) ) )
!
END IF
!
END IF
!
IF ( gamma_only ) fac = 2.D0 * fac
!
DO ig = gstart, gf
IF ( gamma_only ) fac = 2.D0 * fac
!
rho_ddot = rho_ddot + &
DO ig = gstart, gf
!
rho_ddot = rho_ddot + &
fac *( REAL( CONJG( rho1%of_g(ig,2))*(rho2%of_g(ig,2) ) ) + &
REAL( CONJG( rho1%of_g(ig,3))*(rho2%of_g(ig,3) ) ) + &
REAL( CONJG( rho1%of_g(ig,4))*(rho2%of_g(ig,4) ) ) )
!
END DO
!
END DO
END IF
!
END IF
!