..
Makefile
This is a quite complex check-in, but actually not very much is done. Changelog follows.
2008-04-03 15:50:43 +00:00
adjef.f90
Missing declaration of "erfc": not all compilers have it as an internal
2008-02-12 20:15:17 +00:00
atoms_type.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
berryion.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
bessel.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
bforceion.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
brillouin.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
cg.f90
Added new control options for conjugate gradient in cp and
2007-03-21 23:46:22 +00:00
cg_sub.f90
Minor changes
2008-02-18 21:33:59 +00:00
cglib.f90
Fixed yesterday's compilation problem: guess.f90 removed, para_dgemm
2007-11-22 15:14:36 +00:00
chargedensity.f90
Minor changes
2008-02-18 21:33:59 +00:00
chargemix.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
chi2.f90
- cleanup, module cell_module substituted by cell_base + interfaces
2006-10-06 17:21:32 +00:00
compute_fes_grads.f90
Cleanup. Added a routine to remove the component of a generic vector orthogonal
2007-03-12 14:15:00 +00:00
compute_scf.f90
Fixed a bug in image-parallelization of NEB/SMD. Variable dim renamed dim1.
2007-01-20 02:26:49 +00:00
cp_autopilot.f90
Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
2008-04-09 23:39:53 +00:00
cp_emass.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
cp_fpmd.f90
Minor changes
2008-02-18 21:33:59 +00:00
cp_interfaces.f90
- do not print forces and stress when they are not computed
2008-03-24 19:37:12 +00:00
cp_restart.f90
Minor changes tothe qexml file format, by AF: in particular, added the
2008-04-18 12:29:55 +00:00
cp_version.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
cplib.f90
Misc small changes for Alpha compilation warning, by G. Cantele
2008-03-06 20:02:06 +00:00
cplib_meta.f90
- new simplified fft interface and simplified call tree
2007-12-31 11:01:33 +00:00
cpr.f90
Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
2008-04-09 23:39:53 +00:00
cpr_mod.f90
- unused subroutine removed
2007-03-05 10:16:05 +00:00
cprstart.f90
Added call to subroutine increasing stack size, as suggested by Axel
2008-04-15 20:28:22 +00:00
cprsub.f90
Format + stack fixes from Axel
2008-04-16 07:50:58 +00:00
dealloc.f90
- cleanup
2007-12-28 14:10:02 +00:00
dforceb.f90
Compilation problem fixed. I think that routine dforceb is wrong anyway:
2008-01-04 11:20:52 +00:00
efermi.f90
Missing declaration of "erfc": not all compilers have it as an internal
2008-02-12 20:15:17 +00:00
efield.f90
Unused variables removed
2006-10-03 23:47:00 +00:00
eigs0.f90
- cleanups
2007-08-22 10:22:35 +00:00
electrons.f90
- changes that depend from the changes in the modules
2007-08-09 20:49:40 +00:00
emptystates.f90
- again on ortho_group, small fix in group creation
2007-08-11 15:48:11 +00:00
ensemble_dft.f90
Some cleaning 8-->dp, and dynamic allocations introduced
2007-10-26 00:48:51 +00:00
entropy.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
environment.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
exch_corr.f90
- new simplified fft interface and simplified call tree
2007-12-31 11:01:33 +00:00
fft.f90
- cpr.f90 changed such that when convergence is achieved an additional step is
2008-03-24 18:14:55 +00:00
forceconv.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
forces.f90
- further cleanup to save some memory
2008-01-02 18:00:00 +00:00
fpmdpp.f90
Format + stack fixes from Axel
2008-04-16 07:50:58 +00:00
fromscra.f90
- BUG FIX, for norm-conserving pp with non local core corrections.
2008-01-12 14:32:28 +00:00
geninv.f90
More cleanup from Axel:
2006-12-11 10:19:53 +00:00
gradrho.f90
- new simplified fft interface and simplified call tree
2007-12-31 11:01:33 +00:00
gtable.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
indices.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
init.f90
- BUG FIX, for norm-conserving pp with non local core corrections.
2008-01-12 14:32:28 +00:00
init_run.f90
- changes for CP ensemble-dft parallelizatio
2007-04-26 09:24:37 +00:00
inner_loop.f90
More static arrays and dimensions removed: rho_at rho_atc natx nbndxx
2007-10-24 15:36:52 +00:00
inner_loop_cold.f90
More static arrays and dimensions removed: rho_at rho_atc natx nbndxx
2007-10-24 15:36:52 +00:00
input.f90
- command line parameter northo takes priority over ortho_para input
2008-04-12 13:35:19 +00:00
ions.f90
- removed unused subs.
2007-03-05 18:02:22 +00:00
ions_positions.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
ksstates.f90
- new simplified fft interface and simplified call tree
2007-12-31 11:01:33 +00:00
main.f90
Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed.
2008-04-09 23:39:53 +00:00
main_loops.f90
Strings Method ('smd') removed from CP and from examples.
2007-11-01 13:39:43 +00:00
mainvar.f90
- clean-up, there was still two version of rhoofr,
2007-12-24 10:21:20 +00:00
make.depend
Changes by Andrea Ferretti to make the qexml format more rational:
2008-04-04 14:34:52 +00:00
metaxc.f90
elimination from CPV/metaxc.f90 of code non-specific parts that have been
2007-02-14 08:51:32 +00:00
modules.f90
Added calculation of the shift needed to bring the levels calculated by CP
2008-02-04 16:46:22 +00:00
move_electrons.f90
- unused subroutine removed
2007-03-05 10:16:05 +00:00
nl.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
nl_base.f90
- Bug fix, restart a SIC calculation with force pairing
2008-04-17 21:50:10 +00:00
nlcc.f90
- new simplified fft interface and simplified call tree
2007-12-31 11:01:33 +00:00
ortho.f90
- BUG FIX,
2008-01-07 23:58:29 +00:00
ortho_base.f90
- parallel diagonalization performance is not tested when
2008-04-13 18:37:13 +00:00
para.f90
- confusing scradir substituted everywhere with outdir,
2006-08-12 12:27:56 +00:00
path_routines.f90
Some max_second confusion cleaned up. It is still initialized in too
2007-06-25 13:35:29 +00:00
phasefactor.f90
- changes for CP ensemble-dft parallelizatio
2007-04-26 09:24:37 +00:00
polarization.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
potentials.f90
Missing declaration of "erfc": not all compilers have it as an internal
2008-02-12 20:15:17 +00:00
pres_ai_mod.f90
Variables read in module pres_ai_mod have been added to input_parameters:
2006-12-12 15:35:11 +00:00
print_out.f90
- do not print forces and stress when they are not computed
2008-03-24 19:37:12 +00:00
problem_size.f90
Removal of a few occurrences of static dimensioning to "ndmx"
2007-10-17 07:47:49 +00:00
pseudo_base.f90
Missing declaration of "erfc": not all compilers have it as an internal
2008-02-12 20:15:17 +00:00
pseudopot.f90
More static arrays and dimensions removed: rho_at rho_atc natx nbndxx
2007-10-24 15:36:52 +00:00
pseudopot_sub.f90
- Bug fix, pseudopot interpolation table.
2008-04-16 12:40:31 +00:00
qmatrixd.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
qqberry.f90
Minor changes
2008-02-18 21:33:59 +00:00
read_pseudo.f90
This is a quite complex check-in, but actually not very much is done. Changelog follows.
2008-04-03 15:50:43 +00:00
restart.f90
- fix for LDA+U contribution to the forces
2007-02-28 17:54:38 +00:00
restart_sub.f90
- Bug fix, restart a SIC calculation with force pairing
2008-04-17 21:50:10 +00:00
runcp.f90
- further cleanup to save some memory
2008-01-02 18:00:00 +00:00
spharmonic.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
spline.f90
More patches from Axel:
2006-12-14 08:53:47 +00:00
stop_run.f90
Cleanup of NEB code. Climbing image implemented also for the string method.
2006-04-21 03:44:20 +00:00
stress.f90
Fixed stupid error in "read_file" that was causing crashes in all
2007-10-06 08:23:39 +00:00
turbo.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
util.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
vanderwaals.f90
Another SX=>sx; misspell; dependencies updated
2007-02-05 12:42:08 +00:00
vol_clu.f90
- new simplified fft interface and simplified call tree
2007-12-31 11:01:33 +00:00
wannier.f90
- merging of dforce, dforce_bgl and dforce_field in a single routine
2007-01-03 09:04:02 +00:00
wannier_base.f90
Wannier functions were not printed when requested. Cleanup of wannier related
2006-03-28 04:02:36 +00:00
wave.f90
- faster wave function initialization
2008-03-22 18:37:48 +00:00
wave_types.f90
Some cleanup of unit conversion variables (more to come):
2006-06-16 10:10:53 +00:00
waveinit.f90
- more CP/FPMD merging
2005-09-15 16:51:35 +00:00
wf.f90
Minor changes
2008-02-18 21:33:59 +00:00
wrapper.f90
- LDA plus U added to CP 3.2,
2006-12-15 17:58:58 +00:00
c85f1c444e