------------------------------------------------------------ revno: 387 committer: Alberto Garcia branch nick: siesta-3.0 timestamp: Fri 2014-04-25 14:31:44 +0200 message: Fix bug when reading spin-polarized deformation charge When reading a spin-polarized deformation charge (in netCDF form) the added atomic-superposition charge was too large by a factor of two. modified: Src/dhscf.F ------------------------------------------------------------ revno: 386 committer: Alberto Garcia branch nick: siesta-3.0 timestamp: Fri 2014-01-31 15:50:03 +0100 message: Allow the handling of ghosts of synthetic atoms Species with "atomic number" < -200 are now correctly treated as ghosts of synthetic atoms. modified: Docs/siesta.tex Src/atm_transfer.f Src/atom.f Src/chemical.f Src/periodic_table.f ------------------------------------------------------------ revno: 385 committer: Alberto Garcia branch nick: siesta-3.0 timestamp: Fri 2013-08-30 12:00:46 +0200 message: Cosmetic fix in output statement * In routine m_partial_charges.F, an extra comma was confusing the IBM compiler. (Thanks to Jeff Hammond and Fabiano Corsetti) modified: Src/m_partial_charges.F ------------------------------------------------------------ revno: 384 committer: Alberto Garcia branch nick: siesta-3.0 timestamp: Wed 2013-07-31 14:46:52 +0200 message: Avoid allocation of auxiliary index arrays in the general case * Some auxiliary index arrays intended only for O(N) calculations were allocated unconditionally. This has been fixed. modified: Src/initparallel.F ------------------------------------------------------------ revno: 383 committer: Alberto Garcia branch nick: siesta-3.0 timestamp: Thu 2013-05-02 15:52:25 +0200 message: Update to gnubands program (Nick P. Andersen) Added a fermi shift flag (-F), and energy range flags (-e -E) to specify in which range one needs the window. This energy range specification can be used at the same time as the band-index specification. Fixed a bug when printing for spin-polarized calculations. modified. Util/Bands/new.gnubands.f90