CP with CG not working any longer with norm-conserving pseudopotentials.

Fixes issue #340, I hope (no warranty)
QEF · Jul 16, 2021 · 8dd7371 · 8dd7371
1 parent 74dad98
commit 8dd7371
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Showing 2 changed files with 6 additions and 13 deletions.
diff --git a/CPV/src/gram.f90 b/CPV/src/gram.f90
@@ -74,8 +74,6 @@ SUBROUTINE gram_bgrp( betae, bec_bgrp, nkbx, cp_bgrp, ngwx )
             anorm = cscnorm( bec_bgrp, cp_bgrp, ibgrp_i, nbspx_bgrp )
             cp_bgrp(:,ibgrp_i) = cp_bgrp(:,ibgrp_i) / anorm
             bec_bgrp(:,ibgrp_i) = bec_bgrp(:,ibgrp_i) / anorm
-            !CALL dscal( 2*ngw, 1.0d0/anorm, cp_bgrp(1,ibgrp_i), 1 )
-            !CALL dscal( nkbx, 1.0d0/anorm, bec_bgrp(1,ibgrp_i), 1 )
          END IF
       END DO
       END DO
@@ -208,16 +206,11 @@ SUBROUTINE gracsc_bgrp( i, csc, iss, nk )
       IF(  ibgrp_i > 0 ) THEN
          DO ia = 1, nat
             is = ityp(ia)
-            IF( upf(is)%tvanp ) THEN
-               DO iv=1,nh(is)
-                  inl=ofsbeta(ia)+iv
-                  bec_tmp(inl) = 2.d0 * DDOT( 2*ngw, cp_bgrp(1,ibgrp_i), 1, betae(1,inl), 1) &
-                                 - g0 * DBLE(cp_bgrp(1,ibgrp_i) * CONJG(betae(1,inl)))
-               END DO
-            ELSE
-               inl= ofsbeta(ia)
-               bec_tmp( inl + 1: inl + nh(is) ) = 0.0d0
-            END IF
+            DO iv=1,nh(is)
+               inl=ofsbeta(ia)+iv
+               bec_tmp(inl) = 2.d0 * DDOT( 2*ngw, cp_bgrp(1,ibgrp_i), 1, betae(1,inl), 1) &
+                              - g0 * DBLE(cp_bgrp(1,ibgrp_i) * CONJG(betae(1,inl)))
+            END DO
          END DO
          CALL mp_sum( bec_tmp, intra_bgrp_comm )  ! parallel sum over G vectors within a band group
          bec_bgrp( : , ibgrp_i ) = bec_tmp( : )

diff --git a/upflib/ylmr2_gpu.f90 b/upflib/ylmr2_gpu.f90
@@ -6,7 +6,7 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 #define __PGI_1910_WORKAROUND
-! use the CUDA Kernel version insetad of the simple  CUF version
+! use the CUDA Kernel version instead of the simple  CUF version
 ! that for some obscure reason crashes on (obsolescent) PGI v.19.10
 
 module ylmr2_gpum