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polarisation: bug fix Frank Uhlig

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svn-origin-rev: 16729
This commit is contained in:
Marcella Iannuzzi 2016-03-24 10:13:37 +00:00
parent a3551660da
commit 0948657a02
1 changed files with 5 additions and 3 deletions
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8
src/qs_linres_polar_utils.F
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@ -234,6 +234,7 @@ CONTAINS
INTEGER :: handle, i, ispin, nspins, &
output_unit, z
LOGICAL :: do_raman
REAL(dp) :: ptmp
REAL(dp), DIMENSION(:, :), POINTER :: polar, polar_tmp
TYPE(cell_type), POINTER :: cell
TYPE(cp_fm_p_type), DIMENSION(:, :), &
@ -283,10 +284,11 @@ CONTAINS
DO z=1,3 !dipole directions
DO ispin=1,dft_control%nspins
!SL compute trace
CALL cp_fm_trace(psi1_dBerry(i,ispin)%matrix,mo_derivs(z,ispin)%matrix,polar_tmp(i,z))
polar_tmp(i,z)=polar_tmp(i,z) + polar_tmp(i,z)
ptmp=0.0_dp
CALL cp_fm_trace(psi1_dBerry(i,ispin)%matrix,mo_derivs(z,ispin)%matrix,ptmp)
polar_tmp(i,z)=polar_tmp(i,z) + ptmp
END DO
polar_tmp(i,z) = polar_tmp(i,z)/(twopi * twopi)
polar_tmp(i,z) = 2.0_dp*polar_tmp(i,z)/(twopi * twopi)
END DO
END DO !spin