mirror of https://gitlab.com/QEF/q-e.git
Unpredictable Ngm in phonons
Apparently in parallel phonon calculations the local value of 'ngm' may vary between a q-vector and the following one. This may lead to OOB in the 2D case. May be related to issue 488.
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@ -32,6 +32,7 @@ MODULE Coul_cut_2D_ph
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!
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!
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PUBLIC :: cutoff_fact_qg, cutoff_lr_Vlocq, cutoff_localq
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PUBLIC :: deallocate_2d_arrays
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CONTAINS
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!
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@ -228,4 +229,10 @@ subroutine cutoff_dynmat0 (dynwrk, rhog)
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ENDDO
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return
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end subroutine cutoff_dynmat0
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subroutine deallocate_2d_arrays ()
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IF ( allocated(cutoff_2D_qg) ) DEALLOCATE(cutoff_2D_qg)
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IF ( allocated(lr_Vlocq) ) DEALLOCATE(lr_Vlocq)
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end subroutine deallocate_2d_arrays
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END MODULE Coul_cut_2D_ph
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@ -45,6 +45,7 @@ subroutine deallocate_phq
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USE qpoint_aux, ONLY : ikmks, ikmkmqs, becpt, alphapt
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USE becmod, ONLY : deallocate_bec_type
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USE nc_mag_aux, ONLY : int1_nc_save, deeq_nc_save
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USE Coul_cut_2D_ph, ONLY : deallocate_2d_arrays
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IMPLICIT NONE
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INTEGER :: ik, ipol
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@ -194,6 +195,6 @@ subroutine deallocate_phq
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!
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ENDIF
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RETURN
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call deallocate_2d_arrays ()
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end subroutine deallocate_phq
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@ -130,7 +130,7 @@ SUBROUTINE phq_init()
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! component of the cutoff of the COulomb interaction
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IF (do_cutoff_2D) call cutoff_fact_qg()
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! in 2D calculations the long range part of vlocq(g) (erf/r part)
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! was not re-added in g-space because everything is caclulated in
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! was not re-added in g-space because everything is calculated in
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! radial coordinates, which is not compatible with 2D cutoff.
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! It will be re-added each time vlocq(g) is used in the code.
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! Here, this cutoff long-range part of vlocq(g) is computed only once
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