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quantum-espresso
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This commit is contained in:
Paolo Giannozzi 2021-09-08 20:48:25 +02:00
parent 6b6ff18244
commit 9c894a5f4b
1 changed files with 1 additions and 1 deletions
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PW/src/vloc_of_g.f90
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@ -116,7 +116,7 @@ SUBROUTINE vloc_of_g( mesh, msh, rab, r, vloc_at, zp, tpiba2, ngl, &
aux (ir) = aux1 (ir) * sin (gx * r (ir) ) / gx
enddo
call simpson (msh, aux, rab, vlcp)
IF ( .not. ( do_comp_esm .and. ( esm_bc .ne. 'pbc' ) .and. &
IF ( .not. ( do_comp_esm .and. ( esm_bc .ne. 'pbc' ) ) .and. &
.not. do_cutoff_2D ) THEN
!
! here we re-add the analytic fourier transform of the erf function