Commit 38a3bd24 by Francois Gygi

bugfix in NonLocalPotential.C


git-svn-id: http://qboxcode.org/svn/qb/trunk@344 cba15fb0-1239-40c8-b417-11db7ca47a34
parent f9b32d76
......@@ -3,7 +3,7 @@
// NonLocalPotential.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: NonLocalPotential.C,v 1.16 2005-01-04 22:05:24 fgygi Exp $
// $Id: NonLocalPotential.C,v 1.17 2005-01-10 22:36:08 fgygi Exp $
#include "NonLocalPotential.h"
#include "blas.h"
......@@ -1053,7 +1053,7 @@ double NonLocalPotential::energy(bool compute_hpsi, SlaterDet& dsd,
tmap["fnl_allreduce"].start();
// Allreduce fnl partial sum
MPI_Comm basis_comm = basis_.context().comm();
double fnl_size = nprnaloc*nstloc;
int fnl_size = nprnaloc*nstloc;
MPI_Allreduce(&fnl_loc[0],&fnl_buf[0],fnl_size,
MPI_DOUBLE,MPI_SUM,basis_comm);
tmap["fnl_allreduce"].stop();
......
......@@ -7,6 +7,9 @@ preferrable to use a single-column context when nst is small to avoid
memory problems.
--------------------------------------------------------------------------------
rel1_23_3
NonLocalPotential.C: fixed bug: double fnl_size should be int fnl_size.
--------------------------------------------------------------------------------
rel1_23_2
FourierTransform.C: Fixed bug #39: When unit cells are non-orthogonal, the
transforms along x are not done correctly. Bounds including all non-zero
......@@ -24,7 +27,7 @@ New implementation of NonLocalPotential::energy, recomputing anl array at
every call.
Modified IonicStepper to make ekin and temp virtual. Implemented only in
MDIonicStepper.
-------------------------------------------------------------------------------- rel1_23_0 Added SDA algorithm for atoms dynamics: Anderson acceleration of SD. New implementation of NonLocalPotential::energy, recomputing anl array at every call. Modified IonicStepper to make ekin and temp virtual. Implemented only in MDIonicStepper. -------------------------------------------------------------------------------- rel1_22_0 BOSampleStepper.C: new implementation of Kerker-Anderson charge mixing. new variables charge_mix_rcut and charge_mix_coeff introduced: determine
--------------------------------------------------------------------------------
rel1_22_0
BOSampleStepper.C: new implementation of Kerker-Anderson charge mixing.
new variables charge_mix_rcut and charge_mix_coeff introduced: determine
......
......@@ -3,10 +3,10 @@
// release.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: release.C,v 1.17 2005-01-04 22:09:33 fgygi Exp $
// $Id: release.C,v 1.18 2005-01-10 22:36:08 fgygi Exp $
#include "release.h"
std::string release(void)
{
return std::string("1.23.2");
return std::string("1.23.3");
}
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