Little voodoo change in paw_onecenter to prevent extremely uncommond but

strange problems with more recent versions of openmpi libraries.

Removed unnecessary debug prints from gener_pseudo

LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5061 c92efa57-630b-4861-b058-cf58834340f0

PW/paw_onecenter.f90

@@ -82,7 +82,7 @@ SUBROUTINE PAW_potential(becsum, d, energy, e_cmp)
    ! Some initialization
    becfake(:,:,:) = 0._dp
    d(:,:,:) = 0._dp
-   IF(present(energy)) energy_tot = 0._dp
+   energy_tot = 0._dp
    !
    ! Parallel: divide tasks among all the processor for this image
    ! (i.e. all the processors except for NEB and similar)
@@ -140,8 +140,8 @@ SUBROUTINE PAW_potential(becsum, d, energy, e_cmp)
             ! Then the XC one:
             CALL PAW_xc_potential(i, rho_lm, rho_core, v_lm, energy)
             !IF (present(energy)) write(*,*) 'X',i%a,i_what,sgn*energy
-            IF (present(energy))energy_tot = energy_tot + sgn*energy
-            IF (present(e_cmp)) e_cmp(ia, XC, i_what) = energy
+            IF (present(energy)) energy_tot = energy_tot + sgn*energy
+            IF (present(e_cmp))  e_cmp(ia, XC, i_what) = energy
             savedv_lm(:,:,:) = savedv_lm(:,:,:) + v_lm(:,:,:)
             !
             spins: DO is = 1, nspin
@@ -184,8 +184,8 @@ SUBROUTINE PAW_potential(becsum, d, energy, e_cmp)
 
 #ifdef __PARA
     ! recollect D coeffs and total one-center energy
+    CALL mp_sum(energy_tot, intra_image_comm)
     CALL mp_sum(d, intra_image_comm)
-    IF ( present(energy) ) CALL mp_sum(energy_tot, intra_image_comm)
 #endif
     ! put energy back in the output variable
     IF ( present(energy) ) energy = energy_tot

PW/setup.f90

@@ -271,8 +271,8 @@ SUBROUTINE setup()
      END IF
      !
      IF ( ABS( iocc - nelec ) > 1D-5 ) &
-        CALL errore( 'setup', 'strange occupations:'//&
-                     'number of electrons from occupations is wrong', 1 )
+        CALL errore( 'setup', 'strange occupations: '//&
+                     'number of electrons from occupations is wrong.', 1 )
      !
   END IF
   !

atomic/gener_pseudo.f90

@@ -480,7 +480,7 @@ subroutine gener_pseudo
         wrk(1:grid%mesh)=( betas(1:grid%mesh,ns) ) ** 2
         normr(ns) = int_0_inf_dr ( wrk, grid, grid%mesh, 2*lls(ns)+2 )
      end do
-     write (*,*) normr(1:nbeta)
+     !write (*,*) normr(1:nbeta)
      fac = pi /grid%r(grid%mesh) * 2._dp/pi
      norm(:) = 0._dp
      nmax = int ( 20 * grid%r(grid%mesh) / pi )
@@ -562,7 +562,7 @@ subroutine gener_pseudo
         wrk(1:grid%mesh)=( psipsus(1:grid%mesh,ns) *exp(-0.04*grid%r2(1:grid%mesh)) )** 2
         normr(ns) = int_0_inf_dr ( wrk, grid, grid%mesh, 2*lls(ns)+2 )
      end do
-     write (*,*) normr(1:nwfs)
+     !write (*,*) normr(1:nwfs)
      fac = pi /grid%r(grid%mesh) * 2._dp/pi
      norm(:) = 0._dp
      nmax = int ( 10 * grid%r(grid%mesh) /pi )
@@ -577,7 +577,7 @@ subroutine gener_pseudo
         write (19,'(15f12.6)') q, (work(ns), ns=1,nwfs)
         write (29,'(15f12.6)') q, (norm(ns)/normr(ns), ns=1,nwfs)
      end do
-     write (*,*) norm(1:nwfs)
+     !write (*,*) norm(1:nwfs)
      close (29)
      close (19)
      !
@@ -609,7 +609,7 @@ subroutine gener_pseudo
         wrk(1:grid%mesh)=( phis(1:grid%mesh,ns) *exp(-0.04*grid%r2(1:grid%mesh)) )** 2
         normr(ns) = int_0_inf_dr ( wrk, grid, grid%mesh, 2*lls(ns)+2 )
      end do
-     write (*,*) normr(1:nwfs)
+     !write (*,*) normr(1:nwfs)
      fac = pi /grid%r(grid%mesh) * 2._dp/pi
      norm(:) = 0._dp
      nmax = int (10 * grid%r(grid%mesh) /pi)