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quantum-espresso/CPV
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cavazzon 4652e9f60d - fixed a bug with nose-hoover chains and restart file. 
The restart sub was always writing and reading a chain
  of the maximum lenght, regardless the real lenght of
  the chain.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2124 c92efa57-630b-4861-b058-cf58834340f0
 		2005-08-24 14:35:39 +00:00
..
Makefile Adjusting Makefiles for ions_nose.o 2005-08-23 17:47:38 +00:00
adjef.f90 end subroutine --> end subroutine name [Gerardo] 2005-05-18 08:49:38 +00:00
atoms_type.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
band_type.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
berryion.f90 Added a routine that initialise the cp code (previously done in cpr). This routine is called by 2005-07-12 20:08:01 +00:00
bessel.f90 - pseudopotential base modules uspp_param and uspp now used 2005-05-18 21:01:05 +00:00
bforceion.f90 Added a routine that initialise the cp code (previously done in cpr). This routine is called by 2005-07-12 20:08:01 +00:00
blacs.f90 end subroutine --> end subroutine name [Gerardo] 2005-05-18 08:49:38 +00:00
bmesh.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
brillouin.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
cg.f90 parameters for conjugated gradient are correctly set 2005-05-24 22:13:35 +00:00
cg_sub.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
cglib.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
charge_types.f90 end module --> end module name [Gerardo] 2005-05-18 14:24:56 +00:00
chargedensity.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
chargemix.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
chi2.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
compute_fes_grads.f90 Added a dummy compute_fes_grads routine to CPV. C.S. 2005-06-07 16:07:15 +00:00
compute_scf.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
cp_emass.f90 end subroutine --> end subroutine name [Gerardo] 2005-05-18 08:49:38 +00:00
cp_fpmd.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
cp_restart.f90 - fixed a bug with nose-hoover chains and restart file. 2005-08-24 14:35:39 +00:00
cp_version.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
cplib.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
cplib_meta.f90 missing license statement added 2005-08-08 15:41:27 +00:00
cpr.f90 Adding Autopilot Feature Suite 2005-08-24 14:23:09 +00:00
cpr_mod.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
cprstart.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
cprsub.f90 - Another wrong variable declariation, this time found by Intel, 2005-08-22 14:57:26 +00:00
cptypes.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
crayfft.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
dealloc.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
dforceb.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
diis.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
dipol_matrix.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
efermi.f90 end --> end function [Gerardo] 2005-05-17 16:46:38 +00:00
efield.f90 end module --> end module name [Gerardo] 2005-05-18 14:24:56 +00:00
eigs0.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
eigsp.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
electrons.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
emptystates.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
ensemble_dft.f90 Change in allocate_enseble_dft nat to natx. P.U. 2005-05-25 14:46:50 +00:00
enthropy.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
environment.f90 end subroutine --> end subroutine name [Gerardo] 2005-05-18 08:49:38 +00:00
errore.f90 end subroutine --> end subroutine name [Gerardo] 2005-05-18 08:49:38 +00:00
exch_corr.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
fft.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
fftdrv.f90 end module --> end module name [Gerardo] 2005-05-18 14:24:56 +00:00
fields_type.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
fnl.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
forceconv.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
forces.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
fpmdpp.f90 - restart tags now using those suggested by CS 2005-06-22 08:28:08 +00:00
fromscra.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
geninv.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
get_cp.f90 eliminated include file [Gerardo] 2005-07-21 13:24:30 +00:00
get_fpmd.f90 eliminated include file [Gerardo] 2005-07-21 13:24:30 +00:00
greenf.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
grid.f90 end subroutine --> end subroutine name [Gerardo] 2005-05-18 08:49:38 +00:00
gsmesh.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
gtable.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
guess.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
indices.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
init.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
init_run.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
input.f90 Adding Autopilot Feature Suite 2005-08-24 14:23:09 +00:00
interfaces.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
interfaces_main.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
ions.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
ions_positions.f90 by Kostya 2005-07-05 21:02:48 +00:00
ksstates.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
macdep.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:10:54 +00:00
main.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
main_loops.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
mainvar.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
metaxc.f90 missing license statement added 2005-08-08 15:41:27 +00:00
miller.f90 end --> end function [Gerardo] 2005-05-17 16:46:38 +00:00
modules.f90 - PGI found a wrong variable specification (that IBM xlf hasen't found) 2005-08-22 14:25:50 +00:00
move_electrons.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
nl.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
nl_base.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
nlcc.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
optical.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
ortho.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:10:54 +00:00
ortho_base.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:10:54 +00:00
para.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
path_routines.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
periodic.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
phasefactor.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
polarization.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
potentials.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
print_out.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
problem_size.f90 - pseudopotential base modules uspp_param and uspp now used 2005-05-18 21:01:05 +00:00
pseudo_base.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
pseudopot.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +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 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
qqberry.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
read_pseudo.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
redis.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
restart.f90 Adding Autopilot Feature Suite 2005-08-24 14:23:09 +00:00
restart_sub.f90 Some buf fix for the implementation of NEB in the CP code. 2005-08-24 13:17:28 +00:00
rsmesh.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
runcg.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
runcg_ion.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
runcp.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
rundiis.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
runsd.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
scalapack.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:38:45 +00:00
smcp.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
smd.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
smd_modules.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:38:45 +00:00
smlam.f90 Slightly change how the string is reparameterized. example26 still needs 2005-07-15 06:52:02 +00:00
spharmonic.f90 end module --> end module name [Gerardo] 2005-05-18 14:24:56 +00:00
spline.f90 more end subroutine --> end subroutine name [Gerardo] 2005-05-18 09:38:45 +00:00
stop_run.f90 - now cp.x and fpmd.x are compiled using the same PROGRAM file 2005-07-20 14:16:21 +00:00
stress.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
turbo.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
util.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
vanderwaals.f90 header containing the GPL license added where missing and made omogeneous. 2005-05-16 19:19:04 +00:00
vofrho2.f90 - bug fix, variable rhoc used and passed as argument in vofrho 2005-06-22 11:08:13 +00:00
wannier.f90 Dynamics with wannier functions: variables wf_dt and wfdt unified. Added a check on 2005-08-23 18:42:25 +00:00
wannier_base.f90 Dynamics with wannier functions: variables wf_dt and wfdt unified. Added a check on 2005-08-23 18:42:25 +00:00
wave.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
wave_types.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
waveinit.f90 - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 2005-08-22 14:14:13 +00:00
wf.f90 Dynamics with wannier functions: variables wf_dt and wfdt unified. Added a check on 2005-08-23 18:42:25 +00:00
wrapper.f90 more end --> end subroutine [Gerardo] 2005-05-12 15:19:08 +00:00