Fixed timing "chidiago" in davidson_diago. Removed comments. Restart in Wfreq...

Fixed timing "chidiago" in davidson_diago. Removed comments. Restart in Wfreq working at all points.

Wfreq/solve_gfreq.f90

@@ -489,13 +489,13 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
         ENDIF
         !
         DO iks = 1, k_grid%nps ! KPOINT-SPIN (INTEGRAL OVER K')
+           IF (ikks==bksks%lastdone_ks .AND. ib==bksks%lastdone_band .AND. iks <= bksks%lastdone_ksc) CYCLE
            !
            ik = k_grid%ip(iks)
            !
            time_spent(1) = get_clock( 'glanczos' ) 
            !
            CALL q_grid%find( k_grid%p_cart(:,ikk) - k_grid%p_cart(:,ik), 1, 'cart', iq, g0 )
-           IF (ikks==bksks%lastdone_ks .AND. ib==bksks%lastdone_band .AND. iks <= bksks%lastdone_ksc) CYCLE
            !
            CALL preallocate_solvegfreq_q( iks_l2g(ikks), iks_l2g(iks), qp_bandrange(1), qp_bandrange(2), pert)
            !

Wfreq/solve_wfreq.f90

@@ -899,9 +899,6 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
            !
            ! PSIC
            !
-!        IF(gamma_only) THEN
-!           CALL SINGLEBAND_invfft(npw,evc(1,iv),npwx,psic,dffts%nnr) 
-!        ELSE
            IF(noncolin) THEN
               CALL single_invfft_k(dffts,npwkq,npwx,evckpq(1     ,iv),psick_nc(1,1),'Wave',igk_k(1,ikqs))
               CALL single_invfft_k(dffts,npwkq,npwx,evckpq(npwx+1,iv),psick_nc(1,2),'Wave',igk_k(1,ikqs))
@@ -939,13 +936,6 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
                  ENDDO
                  !
                  ! Bring it to R-space
-!                 IF(gamma_only) THEN
-!                    CALL SINGLEBAND_invfft(npwq,pertg(1),npwx,pertr,dffts%nnr)
-!                    DO ir=1,dffts%nnr 
-!                       pertr(ir)=psic(ir)*pertr(ir)
-!                    ENDDO
-!                    CALL SINGLEBAND_fwfft(npw,pertr,dffts%nnr,dvpsi(1,ip),npwx)
-!                 ELSE
                  IF(noncolin) THEN
                     CALL single_invfft_k(dffts,npwq,npwqx,pertg(1),pertr,'Wave',igq_q(1,iq))
                     DO ir=1,dffts%nnr 

Wstat/davidson_diago.f90

@@ -517,10 +517,6 @@ SUBROUTINE davidson_diago_k ( )
   lastdone_iq = 0
   l_restart_q_done = .FALSE.
   !
-  CALL start_clock( 'chidiago' )
-  time_spent(1)=get_clock( 'chidiago' )
-  CALL get_clock_called( 'stern' , sternop_ncalls(1) )
-  !
   ! ... DISTRIBUTE nvecx
   !
   pert=idistribute()
@@ -562,6 +558,10 @@ SUBROUTINE davidson_diago_k ( )
   !
   QPOINTS_LOOP: &
   DO iq = 1, q_grid%np
+     !
+     CALL start_clock( 'chidiago' )
+     time_spent(1)=get_clock( 'chidiago' )
+     CALL get_clock_called( 'stern' , sternop_ncalls(1) )
      !
      nbase  = nvec
      conv   = .FALSE.
@@ -659,7 +659,7 @@ SUBROUTINE davidson_diago_k ( )
         ENDDO
         !
         pccg_res_tr2 = -1._DP
-        !CALL dfpt_q ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) 
+        !
         CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) 
         dav_iter = -1
         CALL wstat_restart_write( dav_iter, notcnv, nbase, ew, hr_distr, vr_distr, iq)
@@ -699,7 +699,7 @@ SUBROUTINE davidson_diago_k ( )
         ENDDO
         !
         pccg_res_tr2 = MIN(0.01_DP,1000000._DP*tr2_dfpt)
-        !CALL dfpt_q ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) 
+        !
         CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) 
         ! 
         ! </ EXTRA STEP >
@@ -795,7 +795,7 @@ SUBROUTINE davidson_diago_k ( )
         ! Apply operator with DFPT
         !
         pccg_res_tr2 = tr2_dfpt
-        !CALL dfpt_q ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) 
+        !
         CALL dfpt ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, iq ) 
         !
         ! ... update the reduced hamiltonian
@@ -900,6 +900,8 @@ SUBROUTINE davidson_diago_k ( )
         !
      END DO iterate
   !
+  CALL stop_clock( 'chidiago' )
+  !
   ENDDO QPOINTS_LOOP ! iq
   !
   DEALLOCATE( conv )
@@ -912,8 +914,6 @@ SUBROUTINE davidson_diago_k ( )
   DEALLOCATE( dng )
   DEALLOCATE( dvg )
   !
-  CALL stop_clock( 'chidiago' )
-  !
   RETURN
   !
 END SUBROUTINE