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Oops ... GTH broken by last commit

This commit is contained in:
Paolo Giannozzi 2023-09-22 22:27:30 +02:00
parent 2ab4daac80
commit 02c81691d9
1 changed files with 12 additions and 12 deletions
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24
upflib/vloc_mod.f90
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@ -387,7 +387,7 @@ CONTAINS
!$acc kernels
dvloc(igl0:ngl) = fpi*upf(nt)%zp*e2 / omega / (tpiba2*gl(igl0:ngl))**2
!$acc end kernels
RETURN
!
ELSE IF ( upf(nt)%is_gth ) THEN
!
! special case: GTH pseudopotential
@ -400,18 +400,18 @@ CONTAINS
!
CALL interp_dvloc( nt, ngl, igl0, gl, tpiba2, dvloc )
!
END IF
! In ESM, vloc and dvloc have only short term.
IF ( .NOT. modified_coulomb ) THEN
!$acc parallel loop
DO igl = igl0, ngl
! subtract the long-range term
! 2D cutoff: do not re-add LR part here re-added later in stres_loc)
g2a = gl(igl) * tpiba2 / 4.d0
dvloc(igl) = dvloc(igl) + fpi/omega * upf(nt)%zp * e2 * EXP(-g2a) * &
! In ESM, vloc and dvloc have only short term.
IF ( .NOT. modified_coulomb ) THEN
!$acc parallel loop
DO igl = igl0, ngl
! subtract the long-range term
! 2D cutoff: do not re-add LR part here re-added later in stres_loc)
g2a = gl(igl) * tpiba2 / 4.d0
dvloc(igl) = dvloc(igl) + fpi/omega * upf(nt)%zp * e2 * EXP(-g2a) *&
(g2a + 1.d0) / (gl(igl)*tpiba2)**2
ENDDO
ENDIF
END DO
END IF
END IF
!$acc end data
!
END SUBROUTINE dvloc_of_g