[Octopus-devel] cvs commit: marques/octopus/src Makefile.am
broad.F90 casida.F90
centergeom.F90 cross_section.F90 curv_briggs.F90 curv_gygi.F90
curv_modine.F90 curvlinear.F90 derivatives.F90 eigen.F90 fftw2.F90
fftw3.F90 geom_opt.F90 geometry.F90 gs.F90 h.F90 hs.F90 io.F90 ...
cvsusers at tddft.org
cvsusers at tddft.org
Sun Dec 4 21:16:00 WET 2005
marques 2005/12/04 21:16:00 WET
Modified files:
octopus/src Makefile.am broad.F90 casida.F90
centergeom.F90 cross_section.F90
curv_briggs.F90 curv_gygi.F90
curv_modine.F90 curvlinear.F90
derivatives.F90 eigen.F90 fftw2.F90
fftw3.F90 geom_opt.F90 geometry.F90
gs.F90 h.F90 hs.F90 io.F90 lasers.F90
linear_response.F90 main.F90 math.F90
messages.F90 mix.F90 mpi_debug.F90
multicomm.F90 ode_solver.F90
opt_control.F90 out.F90 out_inc.F90
phonon_spectrum.F90 phonons.F90
poisson_multigrid.F90 profiling.F90
restart.F90 restart_inc.F90
root_solver.F90 rotational_strength.F90
run.F90 scalar_mesh.F90 scf.F90
simul_box.F90 sparskit.F90 specie.F90
spectrum.F90 states.F90 static_pol.F90
static_pol_lr.F90 systm.F90 td.F90
td_write.F90 units.F90 unocc.F90 v_ks.F90
wave_matching.F90 xc.F90 xc_functl.F90
xyz_adjust.F90 xyz_file.F90 xyzanim.F90
Log:
*) I finally cleaned the run.F90 file. The reason is that, with the new changes
allowing for multi-parallelization, the ability to, e.g., run the gs if the
td calculation did not find the restart wave-functions had to be removed,
as there could be inconsistencies in the paralellization method. Now, if you
want to run both the gs and td in the same file, use the %CalculationMode
block.
*) I changed slightly the initialization of the old syslabels stuff, allowing
for sensible defaults for the variables. Now the only thing you really have
to say are the CalculationModes for each run. This implied changing the order
of the lines in the block (now modes, labels, and the order). You may have
to change you input files to reflect this change.
*) To make this multilpe runs useful, they had (sometimes) to share the same
tmp directory (otehrwise, one couldn't start a td calculation after a gs).
Until now they all had different tmps. Now by default they have all the same
"tmp", but this can be changed by the variable TmpDir.
*) I rename "syslabels" to "datasets". The reason is that ABINIT has this
multiple datasets for years, and they work more our less like ours. So I
thought it was a good idea to make the names more compatible.
Revision Changes Path
1.198 +5 -5 marques/octopus/src/Makefile.am
1.28 +4 -4 marques/octopus/src/broad.F90
1.45 +12 -13 marques/octopus/src/casida.F90
1.14 +4 -3 marques/octopus/src/centergeom.F90
1.20 +4 -4 marques/octopus/src/cross_section.F90
1.10 +2 -2 marques/octopus/src/curv_briggs.F90
1.17 +2 -2 marques/octopus/src/curv_gygi.F90
1.10 +2 -2 marques/octopus/src/curv_modine.F90
1.18 +2 -1 marques/octopus/src/curvlinear.F90
1.46 +2 -2 marques/octopus/src/derivatives.F90
1.74 +2 -2 marques/octopus/src/eigen.F90
1.27 +2 -2 marques/octopus/src/fftw2.F90
1.32 +2 -2 marques/octopus/src/fftw3.F90
1.47 +8 -13 marques/octopus/src/geom_opt.F90
1.53 +2 -2 marques/octopus/src/geometry.F90
1.38 +34 -33 marques/octopus/src/gs.F90
1.106 +2 -2 marques/octopus/src/h.F90
1.8 +4 -4 marques/octopus/src/hs.F90
1.40 +47 -19 marques/octopus/src/io.F90
1.40 +2 -2 marques/octopus/src/lasers.F90
1.20 +2 -2 marques/octopus/src/linear_response.F90
1.73 +17 -17 marques/octopus/src/main.F90
1.51 +2 -2 marques/octopus/src/math.F90
1.30 +2 -2 marques/octopus/src/messages.F90
1.67 +2 -2 marques/octopus/src/mix.F90
1.2 +2 -2 marques/octopus/src/mpi_debug.F90
1.14 +2 -2 marques/octopus/src/multicomm.F90
1.5 +3 -2 marques/octopus/src/ode_solver.F90
1.56 +6 -5 marques/octopus/src/opt_control.F90
1.49 +3 -3 marques/octopus/src/out.F90
1.74 +46 -33 marques/octopus/src/out_inc.F90
1.15 +4 -4 marques/octopus/src/phonon_spectrum.F90
1.40 +7 -12 marques/octopus/src/phonons.F90
1.24 +3 -2 marques/octopus/src/poisson_multigrid.F90
1.14 +3 -3 marques/octopus/src/profiling.F90
1.20 +2 -2 marques/octopus/src/restart.F90
1.33 +7 -7 marques/octopus/src/restart_inc.F90
1.7 +3 -2 marques/octopus/src/root_solver.F90
1.19 +4 -4 marques/octopus/src/rotational_strength.F90
1.127 +30 -162 marques/octopus/src/run.F90
1.10 +3 -2 marques/octopus/src/scalar_mesh.F90
1.126 +3 -2 marques/octopus/src/scf.F90
1.16 +2 -2 marques/octopus/src/simul_box.F90
1.7 +3 -2 marques/octopus/src/sparskit.F90
1.98 +2 -2 marques/octopus/src/specie.F90
1.63 +2 -2 marques/octopus/src/spectrum.F90
1.151 +2 -2 marques/octopus/src/states.F90
1.49 +10 -14 marques/octopus/src/static_pol.F90
1.41 +87 -114 marques/octopus/src/static_pol_lr.F90
1.88 +2 -2 marques/octopus/src/systm.F90
1.146 +20 -28 marques/octopus/src/td.F90
1.91 +3 -2 marques/octopus/src/td_write.F90
1.27 +2 -2 marques/octopus/src/units.F90
1.71 +29 -28 marques/octopus/src/unocc.F90
1.26 +2 -2 marques/octopus/src/v_ks.F90
1.8 +11 -13 marques/octopus/src/wave_matching.F90
1.75 +2 -2 marques/octopus/src/xc.F90
1.23 +2 -2 marques/octopus/src/xc_functl.F90
1.11 +3 -2 marques/octopus/src/xyz_adjust.F90
1.15 +2 -2 marques/octopus/src/xyz_file.F90
1.23 +4 -4 marques/octopus/src/xyzanim.F90
More information about the Octopus-devel
mailing list