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quantum-espresso
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Subroutine poles uses now the minimum-image convention when calculating 

the dipole moment. That way one don't have to worry about placing the
molecule/cluster in the center of the cell. [silviu]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2499 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
silviu 2005-11-21 23:41:29 +00:00
parent 039537519a
commit 3c4de1ea01
1 changed files with 5 additions and 3 deletions
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8
CPV/cplib.f90
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@ -4155,7 +4155,7 @@
!
! Note: rhortot id the TOTAL charge density, i.e. spin up + down
!
USE cell_base, ONLY : a1, a2, a3, omega
USE cell_base, ONLY : a1, a2, a3, ainv, omega
USE electrons_base, ONLY : qbac
USE grid_dimensions, ONLY : nr1, nr2, nr3, nr1x, nr2x, nnr=> nnrx
USE ions_base, ONLY : nat, zv, ityp
@ -4178,7 +4178,7 @@
!
REAL(KIND=DP) :: quad(6), coc(3), tot_charge, ionic_dipole(3)
REAL(KIND=DP) :: ax,ay,az,XG0,YG0,ZG0,X,Y,Z,D,rzero,x0,y0,z0
REAL(KIND=DP) :: pass1, pass2, pass3
REAL(KIND=DP) :: pass1, pass2, pass3, rin(3),rout(3)
REAL(KIND=DP), ALLOCATABLE :: dip(:)
INTEGER :: ix,ir, i, j, k
!
@ -4223,7 +4223,9 @@
IF (ix.EQ.1) D=X
IF (ix.EQ.2) D=Y
IF (ix.EQ.3) D=Z
dip(ir)=(D-coc(ix))*rhortot(ir)
rin(ix) = D-coc(ix)
call pbc(rin,a1,a2,a3,ainv,rout)
dip(ir)=rout(ix)*rhortot(ir)
ir=ir+1
END DO
END DO