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kkudin a21dd7679e Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG) 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2945 c92efa57-630b-4861-b058-cf58834340f0
 		2006-03-23 04:02:58 +00:00
..
Makefile - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
adjef.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
atoms_type.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
berryion.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
bessel.f90 Minor changes to error messages 2005-09-24 10:07:57 +00:00
bforceion.f90 Just added some comments 2005-10-25 21:41:44 +00:00
brillouin.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cg.f90 Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG) 2006-03-23 04:02:58 +00:00
cg_sub.f90 Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG) 2006-03-23 04:02:58 +00:00
cglib.f90 Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG) 2006-03-23 04:02:58 +00:00
chargedensity.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
chargemix.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
chi2.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_fes_grads.f90 Fixed several bugs in the code used to compute free-energy barriers (for both 2006-02-27 20:06:23 +00:00
compute_scf.f90 Fixed several bugs in the code used to compute free-energy barriers (for both 2006-02-27 20:06:23 +00:00
cp_emass.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cp_fpmd.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
cp_restart.f90 Introduce logic to save the last print counter. Designed to avoid double printing 2006-03-23 02:17:22 +00:00
cp_version.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
cplib.f90 - bug fixed in vofrho 2006-03-22 16:51:56 +00:00
cplib_meta.f90 - fft drivers reorganization, elimination of redundant subroutines 2006-02-14 10:23:58 +00:00
cpr.f90 - adding changes needed to compute Self Interaction Correction 2006-03-16 17:58:40 +00:00
cpr_mod.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
cprstart.f90 - program_name is no more used in the definition of 2006-02-28 11:01:27 +00:00
cprsub.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
dealloc.f90 - more Blue Geen stuff, task groups initialization subroutine. 2006-03-08 09:03:27 +00:00
dforceb.f90 Just added some comments 2005-10-25 21:41:44 +00:00
diis.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
efermi.f90 variable entrospin is correctely assigned 2006-03-08 16:50:57 +00:00
efield.f90 Added second Berry's phase el. field 2006-02-01 18:01:04 +00:00
eigs0.f90 - bug fix in fill_qrl, to be further examined 2006-03-10 16:02:42 +00:00
electrons.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
emptystates.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +00:00
ensemble_dft.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
entropy.f90 "enthropy" => "entropy" ! 2005-10-19 13:57:54 +00:00
environment.f90 - adding changes needed to compute Self Interaction Correction 2006-03-16 17:58:40 +00:00
exch_corr.f90 - adding changes needed to compute Self Interaction Correction 2006-03-16 17:58:40 +00:00
fft.f90 __AIX (IBM machines with essl) split into __AIX and __ESSL 2006-03-16 18:04:33 +00:00
fftdrv.f90 - adding Task Groups fft driver (Blue Gene) 2006-03-09 09:57:03 +00:00
fnl.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
forceconv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
forces.f90 - fft drivers reorganization, elimination of redundant subroutines 2006-02-14 10:23:58 +00:00
fpmdpp.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
fromscra.f90 - bug fixed in vofrho 2006-03-22 16:51:56 +00:00
geninv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
greenf.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gsmesh.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
gtable.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
guess.f90 - call to diagonalize 2006-02-07 13:49:06 +00:00
indices.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init.f90 Fixed several bugs in the code used to compute free-energy barriers (for both 2006-02-27 20:06:23 +00:00
init_run.f90 - bug fixed in vofrho 2006-03-22 16:51:56 +00:00
inner_loop.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
input.f90 1) link disk_io to reduce_io in CP, when disk_io='low' in CP the charge 2006-03-17 19:36:47 +00:00
ions.f90 - bug fix, the center of mass cdmi was defined first in real 2005-11-25 09:07:09 +00:00
ions_positions.f90 - Bug fix, ionic steepest descent was not working 2005-11-07 16:49:32 +00:00
ksstates.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
macdep.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:10:54 +00:00
main.f90 - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) 2006-02-16 22:39:29 +00:00
main_loops.f90 Fixed some bugs in the restarting procedure of meta-dynamics. C.S. 2005-12-09 03:50:04 +00:00
mainvar.f90 Introduce logic to save the last print counter. Designed to avoid double printing 2006-03-23 02:17:22 +00:00
metaxc.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
modules.f90 Memory saving in US PP and small boxes: packed form for more arrays 2006-03-07 10:15:27 +00:00
move_electrons.f90 - bug fixed in vofrho 2006-03-22 16:51:56 +00:00
nl.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
nl_base.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
nlcc.f90 - Box grid data layout descriptor used in fft high level driver 2006-02-23 22:10:40 +00:00
optical.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
ortho.f90 - adding changes needed to compute Self Interaction Correction 2006-03-16 17:58:40 +00:00
ortho_base.f90 - bug fix in fill_qrl, to be further examined 2006-03-10 16:02:42 +00:00
para.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
path_routines.f90 Removed obsolescent variables that I forgot in the yesterday's cleanup. 2006-03-02 15:45:57 +00:00
periodic.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
phasefactor.f90 First batch of alpha compilation problems 2005-11-21 17:30:07 +00:00
polarization.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
potentials.f90 - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) 2006-02-16 22:39:29 +00:00
print_out.f90 Introduce logic to save the last print counter. Designed to avoid double printing 2006-03-23 02:17:22 +00:00
problem_size.f90 - fft drivers reorganization, elimination of redundant subroutines 2006-02-14 10:23:58 +00:00
pseudo_base.f90 - bug fix: Lapack DSPEV was used even when ESSL were used 2005-12-09 11:13:40 +00:00
pseudopot.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
pseudotab_base.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
qmatrixd.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
qqberry.f90 - combined index instead of two symmetric indices for array dqrad 2006-03-15 11:23:03 +00:00
read_pseudo.f90 More USPP cleanup (or maybe mess-up) and memory reduction 2006-03-07 13:26:52 +00:00
redis.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
restart.f90 - fft drivers reorganization, elimination of redundant subroutines 2006-02-14 10:23:58 +00:00
restart_sub.f90 1) link disk_io to reduce_io in CP, when disk_io='low' in CP the charge 2006-03-17 19:36:47 +00:00
runcg.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
runcg_ion.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
runcp.f90 - adding changes needed to compute Self Interaction Correction 2006-03-16 17:58:40 +00:00
rundiis.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
runsd.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
smcp.f90 - charge density is now read and written in CP/FPMD trough xml subroutine 2006-02-19 23:29:28 +00:00
smd.f90 - Box grid data layout descriptor used in fft high level driver 2006-02-23 22:10:40 +00:00
smd_modules.f90 *** empty log message *** 2006-01-29 16:43:06 +00:00
smlam.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
spharmonic.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
spline.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
stop_run.f90 - program_name is no more used in the definition of 2006-02-28 11:01:27 +00:00
stress.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
turbo.f90 - FPMD/CP ortho subroutines merged as much as possible. 2006-01-10 14:04:13 +00:00
util.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vanderwaals.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
wannier.f90 *** empty log message *** 2006-01-29 16:43:06 +00:00
wannier_base.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
wave.f90 *** empty log message *** 2006-01-29 16:43:06 +00:00
wave_types.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
waveinit.f90 - more CP/FPMD merging 2005-09-15 16:51:35 +00:00
wf.f90 __AIX (IBM machines with essl) split into __AIX and __ESSL 2006-03-16 18:04:33 +00:00
wrapper.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00