Seious bug: LSDA + Gamma-only + task groups = bad charge, due to work space

not correctly reset to zero after each k-point


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7296 c92efa57-630b-4861-b058-cf58834340f0

Doc/release-notes

@@ -38,6 +38,8 @@ Fixed in CVS version:
     should be given in KBar as stated in the documentation!
   * CP: incorrect stress calculated in the spin-polarized case 
   * CPPP: spurious line in all versions since 4.2 was causing an error
+  * PW: LSDA + Gamma tricks + task groups = not working.
+        Also: pw.x -ntg 1 was activating task groups (harmless)
   * PW: corrected an old bug for Berry's phase finite electric field 
         calculations with non-orthorombic simulation cells. Also fixed 
         an old but minor bug on averaging of Berry phases between strings

Doc/user_guide.tex

@@ -927,7 +927,9 @@ Note about Bader's analysis: on
 \texttt{http://theory.cm.utexas.edu/bader/} one can find a software that performs
 Bader's analysis starting from charge on a regular grid. The required 
 "cube" format can be produced by \qe\ using  \texttt{pp.x} (info by G. Lapenna
-who has successfully used this technique). This code should perform 
+who has successfully used this technique, but adds: ``Problems occur with polar 
+X-H bonds or in all cases where the zero-flux of density comes too close to 
+atoms described with pseudo-potentials"). This code should perform 
 decomposition into Voronoi polyhedra as well, in place of obsolete
 code  \texttt{voronoy.x} (removed from distribution since v.4.2).
 

PW/make.depend

@@ -253,7 +253,7 @@ compute_becsum.o : ../Modules/wavefunctions.o
 compute_becsum.o : becmod.o
 compute_becsum.o : buffers.o
 compute_becsum.o : noncol.o
-compute_becsum.o : paw_onecenter.o
+compute_becsum.o : paw_symmetry.o
 compute_becsum.o : pwcom.o
 compute_becsum.o : scf_mod.o
 compute_deff.o : ../Modules/ions_base.o
@@ -367,6 +367,7 @@ electrons.o : io_rho_xml.o
 electrons.o : newd.o
 electrons.o : noncol.o
 electrons.o : paw_onecenter.o
+electrons.o : paw_symmetry.o
 electrons.o : pwcom.o
 electrons.o : scf_mod.o
 eqvect.o : ../Modules/kind.o
@@ -753,6 +754,7 @@ iweights.o : noncol.o
 kernel_table.o : ../Modules/constants.o
 kernel_table.o : ../Modules/io_files.o
 kernel_table.o : ../Modules/kind.o
+kernel_table.o : ../Modules/wrappers.o
 kpoint_grid.o : ../Modules/input_parameters.o
 kpoint_grid.o : ../Modules/io_global.o
 kpoint_grid.o : ../Modules/kind.o
@@ -939,11 +941,9 @@ paw_init.o : ../Modules/random_numbers.o
 paw_init.o : ../Modules/uspp.o
 paw_init.o : noncol.o
 paw_init.o : paw_symmetry.o
-paw_init.o : paw_onecenter.o
 paw_init.o : pwcom.o
 paw_init.o : scf_mod.o
 paw_onecenter.o : ../Modules/atom.o
-paw_onecenter.o : ../Modules/cell_base.o
 paw_onecenter.o : ../Modules/constants.o
 paw_onecenter.o : ../Modules/funct.o
 paw_onecenter.o : ../Modules/io_global.o
@@ -956,10 +956,22 @@ paw_onecenter.o : ../Modules/radial_grids.o
 paw_onecenter.o : ../Modules/uspp.o
 paw_onecenter.o : noncol.o
 paw_onecenter.o : pwcom.o
-paw_onecenter.o : symm_base.o
+paw_symmetry.o : ../Modules/cell_base.o
+paw_symmetry.o : ../Modules/constants.o
+paw_symmetry.o : ../Modules/io_global.o
+paw_symmetry.o : ../Modules/ions_base.o
+paw_symmetry.o : ../Modules/kind.o
+paw_symmetry.o : ../Modules/mp.o
+paw_symmetry.o : ../Modules/mp_global.o
+paw_symmetry.o : ../Modules/uspp.o
+paw_symmetry.o : noncol.o
+paw_symmetry.o : pwcom.o
+paw_symmetry.o : symm_base.o
 plugin_forces.o : ../Modules/io_files.o
 plugin_forces.o : ../Modules/io_global.o
 plugin_forces.o : ../Modules/kind.o
+plugin_forces.o : ../Modules/mp.o
+plugin_forces.o : ../Modules/mp_global.o
 plugin_forces.o : ../Modules/plugin_flags.o
 plugin_initialization.o : ../Modules/io_files.o
 plugin_initialization.o : ../Modules/io_global.o
@@ -1453,7 +1465,7 @@ sum_band.o : ../Modules/wavefunctions.o
 sum_band.o : becmod.o
 sum_band.o : buffers.o
 sum_band.o : noncol.o
-sum_band.o : paw_onecenter.o
+sum_band.o : paw_symmetry.o
 sum_band.o : pwcom.o
 sum_band.o : realus.o
 sum_band.o : scf_mod.o
@@ -1476,6 +1488,7 @@ summary.o : ../Modules/mp.o
 summary.o : ../Modules/mp_global.o
 summary.o : ../Modules/printout_base.o
 summary.o : ../Modules/uspp.o
+summary.o : kernel_table.o
 summary.o : noncol.o
 summary.o : pwcom.o
 summary.o : symm_base.o

PW/sum_band.f90

@@ -264,15 +264,15 @@ SUBROUTINE sum_band()
           ALLOCATE( tg_psi( v_siz ) )
           ALLOCATE( tg_rho( v_siz ) )
           !
-          tg_rho = 0.0_DP
-          !
           incr  = 2 * nogrp
           !
        END IF
        !
        k_loop: DO ik = 1, nks
           !
+          IF( use_task_groups ) tg_rho = 0.0_DP
           IF ( lsda ) current_spin = isk(ik)
+          !
           npw = ngk(ik)
           !
           IF ( nks > 1 ) THEN