[Q-e-commits] r8240 - in trunk/espresso: Doc Modules

[giannozz at democritos.it]

Author: giannozz
Date: 2011-11-14 17:32:44 +0100 (Mon, 14 Nov 2011)
New Revision: 8240

Modified:
   trunk/espresso/Doc/release-notes
   trunk/espresso/Modules/fft_interfaces.f90
Log:
Bug 70 (CP + USPP + OPENMP - MPI) fixed, thanks to Fabio Affinito.


Modified: trunk/espresso/Doc/release-notes
===================================================================
--- trunk/espresso/Doc/release-notes	2011-11-13 21:43:05 UTC (rev 8239)
+++ trunk/espresso/Doc/release-notes	2011-11-14 16:32:44 UTC (rev 8240)
@@ -14,6 +14,7 @@
 
 Fixed in svn version
 
+   * CP + OpenMP without MPI wasn't working with ultrasoft pseudopotentials
    * Bug in CASINO to UPF converter
    * Bug in k-point generation in the noncollinear case
    * ESM with spin polarization fixed

Modified: trunk/espresso/Modules/fft_interfaces.f90
===================================================================
--- trunk/espresso/Modules/fft_interfaces.f90	2011-11-13 21:43:05 UTC (rev 8239)
+++ trunk/espresso/Modules/fft_interfaces.f90	2011-11-14 16:32:44 UTC (rev 8240)
@@ -165,8 +165,14 @@
                           dffts%isind, dffts%iplw )
 #endif
       ELSE IF( grid_type == 'Box' ) THEN
+#if defined __OPENMP && defined __FFTW
+         call cft_b_omp( f, dfftb%nr1, dfftb%nr2, dfftb%nr3, &
+                            dfftb%nr1x, dfftb%nr2x, dfftb%nr3x, &
+                            dfftb%imin3( ia ), dfftb%imax3( ia ), 1 )
+#else
          call cfft3d( f, dfftb%nr1, dfftb%nr2, dfftb%nr3, &
                          dfftb%nr1x, dfftb%nr2x, dfftb%nr3x, 1)
+#endif
       END IF
 
 #endif