Add printout of CG subroutines' timings when CG is used. Note that for

aesthetical reasons one may want to move logical 'tcg' from 'cg_module'
to 'control_flags' since otherwise the 'cg_module' is needed in a lot
of places just for 'tcg' variable.

 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2986 c92efa57-630b-4861-b058-cf58834340f0

CPV/cg.f90

@@ -110,5 +110,19 @@ CONTAINS
     RETURN
   END SUBROUTINE cg_update
 
+  SUBROUTINE print_clock_tcg()
+  CALL print_clock( 'runcg_uspp')
+  CALL print_clock( 'inner_loop')
+  CALL print_clock( 'rotate' )
+  CALL print_clock( 'calcmt' )
+  CALL print_clock( 'calcm' )
+  CALL print_clock( 'pc2' )
+  CALL print_clock( 'pcdaga2' )
+  CALL print_clock( 'set_x_minus1' )
+  CALL print_clock( 'xminus1' )
+  CALL print_clock( 'emass_p_tpa' )
+  CALL print_clock( 'mxma' )
+  return
+  END SUBROUTINE print_clock_tcg
 
 END MODULE cg_module

CPV/cg_sub.f90

@@ -115,6 +115,7 @@
       integer :: maxiter3
 !
 !
+      call start_clock('runcg_uspp')
       newscheme=.false.
       firstiter=.true.
 
@@ -863,4 +864,6 @@
         deallocate( hpsi,hpsi0,gi,hi) 
         deallocate( s_minus1,k_minus1)
        if(ionode) close(37)!for debug and tuning purposes
-END SUBROUTINE
+       call stop_clock('runcg_uspp')
+       return
+     END SUBROUTINE runcg_uspp

CPV/cglib.f90

@@ -21,6 +21,7 @@
       real(8) zmat(nudx,nudx,nspin), fmat(nudx,nudx,nspin),        &
    &                fdiag(nx)
 
+      call start_clock('calcmt')
       do iss=1,nspin
        nss=nupdwn(iss)
        istart=iupdwn(iss)
@@ -35,6 +36,7 @@
        end do
       end do
 
+      call stop_clock('calcmt')
       return
       end subroutine calcmt
 
@@ -56,6 +58,7 @@
       real(8) bec(nhsa,n), becdiag(nhsa,n)
       complex(8) c0(ngw,nx), c0diag(ngw,nx)
 
+      CALL start_clock( 'rotate' )
       c0diag(1:ngw,1:nx)=0.d0
         do iss=1,nspin
          nss=nupdwn(iss)
@@ -81,6 +84,7 @@
          end do
         end do
         end do
+      CALL stop_clock( 'rotate' )
       return
       end subroutine rotate
 
@@ -128,6 +132,7 @@
       real(8) zmat(nudx,nudx,nspin), fmat(nudx,nudx,nspin),         &
     &   fdiag(nx)
 
+      call start_clock('calcm')
       do iss=1,nspin
        nss=nupdwn(iss)
        istart=iupdwn(iss)
@@ -142,6 +147,7 @@
        end do
       end do
 
+      call stop_clock('calcm')
       return
       end subroutine calcm
 
@@ -206,6 +212,7 @@ subroutine pc2(a,beca,b,becb)
       integer is, iv, jv, ia, inl, jnl, i, j,ig
       real(kind=DP) sca
       real(kind=DP)  becp(nhsa)
+      CALL start_clock( 'pc2' )
       do i=1,n
          becp(:)=0.d0
          do j=1,n
@@ -251,6 +258,7 @@ subroutine pc2(a,beca,b,becb)
          enddo
          becb(:,i)=becb(:,i)-becp(:)
       enddo
+      CALL stop_clock( 'pc2' )
       return
       end subroutine pc2
 
@@ -285,6 +293,7 @@ subroutine pc2(a,beca,b,becb)
       integer is, iv, jv, ia, inl, jnl, i, j,ig
       real(8) sca
       !
+      call start_clock('pcdaga2')
       do i=1,n
          do j=1,n
             sca=0.
@@ -309,6 +318,7 @@ subroutine pc2(a,beca,b,becb)
             endif
          enddo
       enddo
+      call stop_clock('pcdaga2')
       return
       end subroutine pcdaga2
 
@@ -347,6 +357,7 @@ subroutine pc2(a,beca,b,becb)
       integer ipiv(nhsavb),info, lwork
       real(DP) work(nhsavb)
 
+      call start_clock('set_x_minus1')
       lwork=nhsavb
 
       allocate(q_matrix(nhsavb,nhsavb),c_matrix(nhsavb,nhsavb))
@@ -422,6 +433,7 @@ subroutine pc2(a,beca,b,becb)
       CALL DGEMM('N','N',nhsavb,nhsavb,nhsavb,-1.0d0,c_matrix,nhsavb,q_matrix,nhsavb,0.0d0,m_minus1,nhsavb)
 
       deallocate(q_matrix,c_matrix)
+      call stop_clock('set_x_minus1')
       return
     end subroutine set_x_minus1
 !
@@ -463,7 +475,7 @@ subroutine pc2(a,beca,b,becb)
 !      real(dp) qtemp(nhsavb,n) ! automatic array
 !
 
-
+      call start_clock('xminus1')
       if (nvb.gt.0) then
 !calculates beck
          if (do_k) then
@@ -539,6 +551,7 @@ subroutine pc2(a,beca,b,becb)
             end do
          endif
       endif
+      call stop_clock('xminus1')
       return
      end subroutine xminus1
 
@@ -552,12 +565,13 @@ subroutine pc2(a,beca,b,becb)
 
        real(DP) :: x
 
+       call start_clock('emass_p_tpa')
        do i = 1, ngw
 
           x=0.5d0*tpiba2*ggp(i)/emaec
           ema0bg(i) = 1.d0/(1.d0+(16.d0*x**4)/(27.d0+18.d0*x+12.d0*x**2+8.d0*x**3))
        end do
-
+       call stop_clock('emass_p_tpa')
       RETURN
       END SUBROUTINE emass_precond_tpa
 

CPV/cpr.f90

@@ -831,6 +831,7 @@ SUBROUTINE terminate_run()
   USE kinds,             ONLY : DP
   USE io_global,         ONLY : stdout, ionode
   USE cp_main_variables, ONLY : acc
+  USE cg_module,                ONLY : tcg, print_clock_tcg
   !
   IMPLICIT NONE
   !
@@ -875,6 +876,7 @@ SUBROUTINE terminate_run()
   CALL print_clock( 'fftw' )
   CALL print_clock( 'fftb' )
   CALL print_clock( 'rsg' )
+  if (tcg) call print_clock_tcg()
   !
 1974 FORMAT( 1X,2I5,3F10.4,2X,3F10.4 )
 1975 FORMAT( /1X,'Scaled coordinates '/1X,'species',' atom #' )

CPV/inner_loop.f90

@@ -130,6 +130,7 @@
       REAL(DP)               :: deltaxmin
       REAL(DP)               :: xinit
  
+      CALL start_clock( 'inner_loop' )
       ! initializes variables
       fion2( :, : )= 0.D0
       npt=10
@@ -509,7 +510,8 @@
         enever=etot
   
      END DO INNERLOOP
-
+     CALL stop_clock( 'inner_loop' )
+     return
 !====================================================================      
    END SUBROUTINE inner_loop
 !====================================================================