c1fcf62c60
CP can also recognize ibrav=-12 (untested)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7887 c92efa57-630b-4861-b058-cf58834340f0
2011-06-16 20:02:13 +00:00
7c9855ab8f
There is lots of code duplication between ph.x and turbo_lanczos.x . Merging h_psiq and lr_h_psiq.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7871 c92efa57-630b-4861-b058-cf58834340f0
2011-06-15 15:04:11 +00:00
7e321a119e
Writing "Paralellization info" in serial case doesn't look like a great idea
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7865 c92efa57-630b-4861-b058-cf58834340f0
2011-06-14 15:29:24 +00:00
c32ef78820
bug-fix: the cell volume omega is defined as positive even when the at(*,*) vectors form a left-handed set. This is the choice made in latgen and needs to be consistently used in bfgs_module as well.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7854 c92efa57-630b-4861-b058-cf58834340f0
2011-06-10 08:06:19 +00:00
d873790261
Parallelization info written in a more readable (or less unreadable) way
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7832 c92efa57-630b-4861-b058-cf58834340f0
2011-06-04 20:55:03 +00:00
d5244a1c9e
Misc changes to dynamics:
...
1) in my opinion, the Andersen thermostat was not doing what it was
supposed to do. Not sre now it does it, though.
2) the code now performs as many dynamics steps as required in input,
even when restarting from a previous run.
3) Random number generator further randomized to prevent repeating the
same "random" configuration
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7824 c92efa57-630b-4861-b058-cf58834340f0
2011-05-27 18:35:35 +00:00
b4cd2c9e41
bug fixes:
...
- code was not stopping anymore when two inconsistent dft were given
- default for non-local correlation is set to " " AND upf%dft is trimmed
before being written by write_upf_v2.f90. Therefore older versions of pw
will still work if no vdW is present
- inlc label for vdw-df is set as VDW1, consistently with the comment and
needed to avoid matching conflict with VDW2
ekb+sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7822 c92efa57-630b-4861-b058-cf58834340f0
2011-05-26 11:53:24 +00:00
36be82f40f
keyword for revised-pw86 xc corrected in documentation.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7803 c92efa57-630b-4861-b058-cf58834340f0
2011-05-17 21:07:42 +00:00
24384fa144
"BLYP" ws incorrectly set
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7800 c92efa57-630b-4861-b058-cf58834340f0
2011-05-17 16:19:17 +00:00
c3a4b89141
Tiny modification so that exclamation mark can still be used to grep energy.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7784 c92efa57-630b-4861-b058-cf58834340f0
2011-05-17 09:07:46 +00:00
0325d2b2a9
Added an optional variable in diropn. If diropn
...
is called in the usual way:
CALL diropn (iudvrot, fildvscfrot, lrdrho, exst)
then tmp_dir is used as directory for the file to be opened,
as usual.
If tmp_dir_ is specified in the call
CALL diropn (iudvrot, fildvscfrot, lrdrho, exst, tmp_dir_)
then tmp_dir_ is used as directory for the file to be opened.
Matteo Calandra
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7775 c92efa57-630b-4861-b058-cf58834340f0
2011-05-13 12:14:31 +00:00
51d1741bd8
bfgs algorithm modified so that if the history is reset twice, it stops
...
after issuing an explanatory message rather than crashing.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7770 c92efa57-630b-4861-b058-cf58834340f0
2011-05-12 12:26:28 +00:00
db1c47606a
Added the special name LDA among the known functionals.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7761 c92efa57-630b-4861-b058-cf58834340f0
2011-05-08 15:48:21 +00:00
62b98e54ab
Version number updated to 4.3.1 (even if there are still a few bugs to be fixed)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7750 c92efa57-630b-4861-b058-cf58834340f0
2011-05-05 14:19:38 +00:00
dc594ab397
Do not print annoying debug message
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7742 c92efa57-630b-4861-b058-cf58834340f0
2011-05-04 09:02:52 +00:00
b8d12bbe3d
Lines of zero length are allowed when giving the input of k or q points
...
in the band form. This is useful to join distant points in the BZ on the same
plot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7727 c92efa57-630b-4861-b058-cf58834340f0
2011-04-29 08:08:07 +00:00
82517fbc5e
assume_isolated flags are stored and read on restart.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7724 c92efa57-630b-4861-b058-cf58834340f0
2011-04-29 07:04:39 +00:00
a21722e8be
Removed useless variable that was incorrectly defined
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7715 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 11:05:44 +00:00
f008b406f5
Removed files from PW and moved in Modules, added reference
...
in funct.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7711 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 09:15:55 +00:00
1f6cc77656
Moved vdw-DF files from PW to Modules
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7710 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 09:09:28 +00:00
b9c4a57e4c
Removal of debug messages
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7707 c92efa57-630b-4861-b058-cf58834340f0
2011-04-27 15:43:52 +00:00
bc21554b27
Added the non-local (nlc) flag to the dft definition. Now PP and dft
...
needs five interegers to be fully defined (all the back-compatibility
has been respected).
Added drivers and functions to implement new non-local functionals.
Added the vdw-DF2 (to test).
Fixed how shortnames are handled in input (funct.f90)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7706 c92efa57-630b-4861-b058-cf58834340f0
2011-04-27 15:18:18 +00:00
5bab2eec03
- adding symlink function to be used with PLUMED and CP
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7699 c92efa57-630b-4861-b058-cf58834340f0
2011-04-25 20:58:04 +00:00
83a97fc690
Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within
...
#ifdef __SOLVENT ... #endif blocks, so no difference in the final code for the users. Modified the Makefile and PW/Makefile to
generate a libsolvent.a library, but only in the case where a Solvent/ directory is present in the base qe directory.
Most of the modifications are small calls to solvent subroutines, in a few cases (in the files PW/makov-payne.f90 PW/v_of_rho.f90
and PW/gradcorr.f90 ) some PW subroutine have been "duplicated" and modified to perform tasks required by the solvent,
but of possible general interest. Still, all these subroutines are within #ifdef __SOLVENT #endif blocks.
To avoid confusion, in the future these subroutines may be moved to a specific solvent_utilities.f90 file to be included in the
PW/ directory.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7691 c92efa57-630b-4861-b058-cf58834340f0
2011-04-21 16:12:36 +00:00
d1c9ea9211
Added subroutines for Effective Screening Medium method
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7687 c92efa57-630b-4861-b058-cf58834340f0
2011-04-15 19:17:09 +00:00
4706ed678d
negative curvature safeguard condition added to BFGS
...
See added comments and/or section 18.2 (p538-539 ) of Nocedal and Wright "Numerical Optimization" for a discussion.
Contributed by Laurence D. Marks, Northwestern Univerity
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7682 c92efa57-630b-4861-b058-cf58834340f0
2011-04-13 08:32:20 +00:00
64078527c3
Version number moved to 4.3
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7648 c92efa57-630b-4861-b058-cf58834340f0
2011-04-01 06:43:54 +00:00
ba577580bd
G-vectors are generated using the same range of Miller indices used to
...
calculate the number of G-vectors and the dimension of G-vector arrays.
This should prevent mysterious errors in vc-relax. Harmless if the grid
dimensions are sufficiently large to accommodate all G-vectors; not sure
if they are not...beware unintended side effects
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7629 c92efa57-630b-4861-b058-cf58834340f0
2011-03-28 16:47:36 +00:00
09f29d3ea0
forgot write(0,*) in mp_global.f90
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7598 c92efa57-630b-4861-b058-cf58834340f0
2011-03-23 12:43:56 +00:00
fee627a67e
image dependency eliminated from init_ortho_group. I have testd on 8 proc.
...
More tests are welcome.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7595 c92efa57-630b-4861-b058-cf58834340f0
2011-03-23 09:57:54 +00:00
98324ee60e
Default for upscale upscaled to 100. Version number moved to 4.3b. Minor
...
corrections here and there.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7586 c92efa57-630b-4861-b058-cf58834340f0
2011-03-16 09:30:59 +00:00
d839754fb7
In the spin-orbit magnetic case, the starting wavefunctions are initialized
...
as in the scalar relativistic noncollinear case, averaging l+1/2 and l-1/2
wavefunctions. This should be a good starting point when magnetism is
much larger than spin-orbit. A new input variable, starting_spin_angle,
is introduced to start with spin-angle functions as before.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7580 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 16:56:08 +00:00
1becd2da15
added -pw2casino to plugin_arguments.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7579 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 15:17:37 +00:00
ba2d1dea99
Bug fix: a recent change in a upf v2 tag was not made in the PP reader.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7575 c92efa57-630b-4861-b058-cf58834340f0
2011-03-15 13:42:15 +00:00
b9d633f243
Small bug fix: the input routine was not able to deal with the case in which
...
the occupations line has more entries than the number of bands, and pw.x
crashed with a misterious error.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7574 c92efa57-630b-4861-b058-cf58834340f0
2011-03-14 10:04:15 +00:00
2d85ad6ad5
Added adaptive convergence threshold to the DFT like SCF cycles when performing an EXX calculation. conv_thr_init sets the inital convergence threshold used for the first two SCF cycles, then after that the threshold is set at conv_thr_multi * dexx each time V_exx is updated, untill the threshold is >= conv_thr. adaptive_thr turns this behaviour on or off.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7570 c92efa57-630b-4861-b058-cf58834340f0
2011-03-11 13:45:04 +00:00
095a16f43d
added change_directory in xml_io_base
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7563 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 17:03:26 +00:00
f0a9e6ab3b
added f_chdir to wrappers.f90
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7561 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 16:42:02 +00:00
fcdd951663
more ACFDT changes not affecting other features.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7559 c92efa57-630b-4861-b058-cf58834340f0
2011-03-10 14:16:56 +00:00
36c758fe95
modifications to the phonon code that are activated only when
...
ACFDT is used. All additions are skipped when the acdft_is_active
variable is .FALSE.
sdg+nnlinh
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7558 c92efa57-630b-4861-b058-cf58834340f0
2011-03-09 21:39:09 +00:00
02847bdfd8
a better treatmnet of the cell stopping criterion in vcrelax with bfgs.
...
NOW it stops when any stress error component (in cartesian coordinates)
is less than cell_tresh
sdg+ekb
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7548 c92efa57-630b-4861-b058-cf58834340f0
2011-03-06 05:44:29 +00:00
91fffc8b90
Small bug preventing compilation.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7545 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 11:39:55 +00:00
eb13e9e139
meta_io_global_start introduced anologous to io_global_start
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7543 c92efa57-630b-4861-b058-cf58834340f0
2011-03-04 09:09:40 +00:00
78e3fd0069
Fixed small-time memory leak in md5_from_file wrapper
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7537 c92efa57-630b-4861-b058-cf58834340f0
2011-03-01 11:38:14 +00:00
bf5f54326b
Name of a tag attribute inconsistent with its contents
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7529 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 22:23:22 +00:00
902562f797
- parallel I/O subroutines have been made independent from
...
the particular parallel group structure: the communicators
are passed as an imput parameter
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7524 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:08:30 +00:00
df835710ea
- more flexible groups creation
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7523 c92efa57-630b-4861-b058-cf58834340f0
2011-02-27 18:06:48 +00:00
3e52fabdb0
A minor change + indentation + misspells
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7521 c92efa57-630b-4861-b058-cf58834340f0
2011-02-25 21:56:37 +00:00
36aa06b24a
Option -D__USE_3D_FFT wasn't working any longer
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7519 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 15:43:14 +00:00
c2df30f057
Changed turbo_spectrum (TDDFPT) so that it now takes its constants from constants module. Added EVTONM and RYTONM to constants module defined using NIST values.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7518 c92efa57-630b-4861-b058-cf58834340f0
2011-02-23 14:18:45 +00:00
c8db6d7e7f
Minor changes: relativistic PPs can also be written as semilocal (not sure
...
it can be really done, though); UPF version number kept to 2.0.1 to keep
compatibility (there are no incompatible changes anyway, just an addition)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7517 c92efa57-630b-4861-b058-cf58834340f0
2011-02-22 21:49:12 +00:00
e81eaafb98
Added the possibility to save into the UPF file pseudopotential in
...
semilocal form (if existing). Nonrelativistic case only, no idea whether
ld1 does the correct thing: anyway there is no code reading the new field.
Version number of UPF moved to 2.1.0, just in case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7516 c92efa57-630b-4861-b058-cf58834340f0
2011-02-22 18:38:13 +00:00
f58f7ad1dd
Minor cleanup in xml data file, minor pw-cp merge (calculation of number
...
of atomic wavefunctions), minor documentation updates and corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7507 c92efa57-630b-4861-b058-cf58834340f0
2011-02-17 21:27:28 +00:00
e1b9fea1a0
better (?) definition of the initial inverse hessian in case of vc-relax.
...
It should behave more or less as before for small cell volumes (about 250 au^3) but move more smoothly with bigger cells.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7506 c92efa57-630b-4861-b058-cf58834340f0
2011-02-17 17:24:34 +00:00
b9dd901e0f
Check on total magnetization (valid for integer values only) replaced by
...
a warning (that nobody will read)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7498 c92efa57-630b-4861-b058-cf58834340f0
2011-02-14 11:57:12 +00:00
e694bbdd4e
Warning message should go to stdout, not to unit 0
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7492 c92efa57-630b-4861-b058-cf58834340f0
2011-02-13 14:23:41 +00:00
9a3f184427
- removing the dependency of "fft" modules from mp_global,
...
now all the variables required for fft communication are contained
in the fft data structure
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7490 c92efa57-630b-4861-b058-cf58834340f0
2011-02-13 11:04:51 +00:00
9cf1e7be53
- removing the dependency of "fft" modules from mp_global,
...
now all the variables required for fft communication are contained
in the fft data structure
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7489 c92efa57-630b-4861-b058-cf58834340f0
2011-02-13 10:55:31 +00:00
9a965ddd42
Removed redirections of stdout for first image in environment_start,
...
re-assignement to stdout in image_io_start. The net effect should be
that NEB works as before (stdout is re-assigned and re-directed anyway)
while PH should have image 1 write to stdout. No warranty, not tested.
string_methods.f90 renamed to neb.f90.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7488 c92efa57-630b-4861-b058-cf58834340f0
2011-02-12 21:09:52 +00:00
4d10d94165
Vdw table now handled as PP are. The table is copied in the ".save" dir
...
and then re-initialized from the ".save" dir after restart or when a
post processing calls pw_restart. cp_restart modified to respect the new
write_xc call.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7484 c92efa57-630b-4861-b058-cf58834340f0
2011-02-09 11:03:38 +00:00
6a87cc3fc1
Fixed bug added during recent changes
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7481 c92efa57-630b-4861-b058-cf58834340f0
2011-02-06 08:48:34 +00:00
2b64aec05e
Forget to remove the file
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7479 c92efa57-630b-4861-b058-cf58834340f0
2011-02-04 11:39:10 +00:00
89a9e6b777
All nose-related modules displaced into CPV
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7478 c92efa57-630b-4861-b058-cf58834340f0
2011-02-04 11:35:47 +00:00
f2b094c7dc
Module cell_nose separated from cell_base and moved to CPV/
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7477 c92efa57-630b-4861-b058-cf58834340f0
2011-02-04 11:16:35 +00:00
2b7d346620
Minor cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7476 c92efa57-630b-4861-b058-cf58834340f0
2011-02-04 11:12:39 +00:00
022d2e6a93
More minor cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7462 c92efa57-630b-4861-b058-cf58834340f0
2011-01-31 16:59:53 +00:00
2aa1b59f73
Version number updgraded to 4.3a
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7459 c92efa57-630b-4861-b058-cf58834340f0
2011-01-31 15:36:43 +00:00
7af84b2e25
Minor cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7458 c92efa57-630b-4861-b058-cf58834340f0
2011-01-31 15:23:48 +00:00
5603993133
Primitive lattice vectors made uniform with PW: now they are stored, divided
...
by alat, into global variable at(3,3). Local auxiliary vectors a1, a2, a3 are
introduced when convenient in order to reduce the number of changes. Beware
unexpected side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7457 c92efa57-630b-4861-b058-cf58834340f0
2011-01-31 14:47:40 +00:00
bc3a13a0bc
Duplicated global variables b1(3), b2(3), b3(3) merged into bg(3,3)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7452 c92efa57-630b-4861-b058-cf58834340f0
2011-01-27 14:04:06 +00:00
57eee32422
meta_ionode and meta_ionode_id were initialized but not correctly used in
...
startup
CVS: ----------------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7449 c92efa57-630b-4861-b058-cf58834340f0
2011-01-27 11:55:30 +00:00
e70d77757c
in mp_global now two routines mp_global_startup and mp_global_startup_new.
...
startup_new takes root and comm as arguments. Added mp_image_global_module
that contains only image parallelization.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7444 c92efa57-630b-4861-b058-cf58834340f0
2011-01-27 10:13:23 +00:00
096e3a5ef7
Fixed compilation problem in serial case. Not sure the fix is the good one,
...
though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7440 c92efa57-630b-4861-b058-cf58834340f0
2011-01-24 07:17:46 +00:00
b21befe7aa
- task groups variables moved inside fft_type
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7439 c92efa57-630b-4861-b058-cf58834340f0
2011-01-23 18:12:50 +00:00
8fb1ad0998
- eliminated module task groups (subroutines moved to fft modules)
...
- added variables to fft type to store info about data distribution
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7433 c92efa57-630b-4861-b058-cf58834340f0
2011-01-22 18:57:51 +00:00
83372697e7
Meta-ionode now opens its own output file under image parallelization.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7428 c92efa57-630b-4861-b058-cf58834340f0
2011-01-20 18:19:19 +00:00
74d77d5f18
- communicator of the g-vec group passed as argument
...
(it was intra_pool_comm)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7424 c92efa57-630b-4861-b058-cf58834340f0
2011-01-19 22:13:34 +00:00
282da35be1
Minor cleanup in parallel initialization
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7423 c92efa57-630b-4861-b058-cf58834340f0
2011-01-19 22:03:00 +00:00
0b9d315bb0
Minor cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7418 c92efa57-630b-4861-b058-cf58834340f0
2011-01-18 20:07:00 +00:00
bc430c6ee8
Minor simplification
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7410 c92efa57-630b-4861-b058-cf58834340f0
2011-01-17 22:04:45 +00:00
5438b489fa
Startup routines mp_start and mp_env merged into one
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7409 c92efa57-630b-4861-b058-cf58834340f0
2011-01-17 21:05:54 +00:00
e9c58a2c23
changed all tread in read_cards by specific ttemplate, tionvel, ...
...
need for calling iteratively read_cards.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7405 c92efa57-630b-4861-b058-cf58834340f0
2011-01-17 16:56:19 +00:00
abe304457c
- communicator of the group on which g-vecs are distributed
...
passed as an input parameter
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7402 c92efa57-630b-4861-b058-cf58834340f0
2011-01-16 08:46:52 +00:00
3922563b60
re-set lneb and lsmd in control_flags.f90. Only for CP.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7398 c92efa57-630b-4861-b058-cf58834340f0
2011-01-11 09:42:53 +00:00
139c43a65d
lneb and lsmd moved from control_flags to path-variables in NEB dir
...
now read_cards and read_namelists can be called specifying the unit
(unit can be different from 5).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7396 c92efa57-630b-4861-b058-cf58834340f0
2011-01-10 17:12:55 +00:00
e01246f1ab
- cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7392 c92efa57-630b-4861-b058-cf58834340f0
2011-01-09 23:06:12 +00:00
59617dd793
Almost final merge of G-vector generation between PW and CP:
...
- Grid dimensions for both dense and smooth grids are in Modules/griddim.f90
- Variables describing G vectors and their mapping onto FFT grids (both
dense and smooth) are in Modules/recvec.f90
- FFT descriptors are defined in Modules/fft_types.f90
- Variables describing G-vector distribution across processors are
contained in Modules/stick_base.f90
- Distribution across processors of G vectors in sticks and planes
is performed in Modules/stick_set.f90, routine pstickset, which
also initializes FFT descriptors
- G vectors and their mapping onto FFT grids are calculated in
Modules/recvec_subs.f90 (routine ggen: a modified version of PW one,
replacing the CP one ggencp)
Testing is very limited but given the kind of modifications there should
be no major problem, I hope.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7384 c92efa57-630b-4861-b058-cf58834340f0
2011-01-05 16:04:54 +00:00
86e6932a4c
- array dbeta moved to the same module of array beta
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7380 c92efa57-630b-4861-b058-cf58834340f0
2011-01-05 08:53:01 +00:00
ab864207ac
a) a module displaced from Modules/ to CPV/
...
b) the fix I introduced some time ago to avoid keeping a large and non
distributed array mill_g wasn't very smart and likely electric fields in
CP were no longer working in CP
c) Misc. cleanup in view of some more CP-PW merge in G-vectors
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7379 c92efa57-630b-4861-b058-cf58834340f0
2011-01-04 18:45:48 +00:00
d0a77c260a
- transitional variables for band parallelization in CPV
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7375 c92efa57-630b-4861-b058-cf58834340f0
2011-01-03 09:29:52 +00:00
996ec7df4c
- more variables and function for band parallelization in CPV
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7374 c92efa57-630b-4861-b058-cf58834340f0
2011-01-03 09:28:53 +00:00
6254067ddb
- adding function to sum up 5d arrays
...
- removing useless profiling stuff
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7373 c92efa57-630b-4861-b058-cf58834340f0
2011-01-03 09:27:49 +00:00
5aab54b1d2
Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the
...
phonon code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7372 c92efa57-630b-4861-b058-cf58834340f0
2010-12-31 13:18:20 +00:00
7dc11a6829
More minor CP-PW harmonization
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7370 c92efa57-630b-4861-b058-cf58834340f0
2010-12-29 20:36:15 +00:00
d8953d8d5f
Some cleanup, nothing substantial. Removed "local" dimensions of the grid
...
that seemed to me redundant
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7369 c92efa57-630b-4861-b058-cf58834340f0
2010-12-29 17:56:40 +00:00
a0f7ba8052
Minor cleanup.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7368 c92efa57-630b-4861-b058-cf58834340f0
2010-12-29 16:13:41 +00:00
1c6ddb57e9
- new variables for band parallelization
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7362 c92efa57-630b-4861-b058-cf58834340f0
2010-12-29 00:16:26 +00:00
f4c60249fe
More CP cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7361 c92efa57-630b-4861-b058-cf58834340f0
2010-12-28 20:25:38 +00:00
aacc332b00
Simplification of FFT grid setup - beware unintended side effects
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7358 c92efa57-630b-4861-b058-cf58834340f0
2010-12-28 11:45:56 +00:00
e3e253d203
- adding varaibles to manage band group
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7356 c92efa57-630b-4861-b058-cf58834340f0
2010-12-28 00:16:27 +00:00
75da20b5f6
Minor simplification and cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7354 c92efa57-630b-4861-b058-cf58834340f0
2010-12-27 21:10:02 +00:00
82c310050a
Variables related to "small boxes" moved out of general modules into a
...
specific module CPV/boxgrid.f90. Some misc cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7352 c92efa57-630b-4861-b058-cf58834340f0
2010-12-27 17:33:53 +00:00
c9598d12e9
Comments updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7350 c92efa57-630b-4861-b058-cf58834340f0
2010-12-24 10:59:19 +00:00
3ee0e520b6
More variable unification: module gvecs and gsmooth merged (new name: gvecs),
...
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
2010-12-24 10:19:22 +00:00
e03f9c39e5
More CP-PW merge of variables: ei[123] (CP) replaced by eigts[123] PW.
...
The latter are in module reciprocal_vectors. Old unused vdw code removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7347 c92efa57-630b-4861-b058-cf58834340f0
2010-12-23 17:35:05 +00:00
bce1b0901b
More minor variable name harmonization
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7346 c92efa57-630b-4861-b058-cf58834340f0
2010-12-23 11:27:11 +00:00
1ccb802f4a
Forgotten in previous commit
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7344 c92efa57-630b-4861-b058-cf58834340f0
2010-12-22 22:15:03 +00:00
b3efe01118
Erroneous error
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7338 c92efa57-630b-4861-b058-cf58834340f0
2010-12-21 17:29:20 +00:00
78fd27ec7d
path units and files erased from io_files, if(tapos) return added to read_cards
...
some aditional cleaning for neb purpose in Modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7331 c92efa57-630b-4861-b058-cf58834340f0
2010-12-20 22:14:44 +00:00
6a05b7510c
Some cleanup of reciprocal_vectors/gvec* modules: each variable appears
...
in just one module
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7321 c92efa57-630b-4861-b058-cf58834340f0
2010-12-17 20:28:47 +00:00
c43c7107a0
Some documentation and caveats on the usage of clocks
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7320 c92efa57-630b-4861-b058-cf58834340f0
2010-12-17 16:46:37 +00:00
639c8952ba
MOre minor cleanup: ngwt => ngw_g
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7319 c92efa57-630b-4861-b058-cf58834340f0
2010-12-17 16:05:21 +00:00
7e52699e95
Minor cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7317 c92efa57-630b-4861-b058-cf58834340f0
2010-12-17 13:49:18 +00:00
8562c304ca
Yet another piece of variable name harmonization: nps, nms (CP) => nls, nlsm
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7315 c92efa57-630b-4861-b058-cf58834340f0
2010-12-16 21:36:50 +00:00
b874d56953
Variable name harmonization: nm, np (CP) => nl, nlm (PW)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7314 c92efa57-630b-4861-b058-cf58834340f0
2010-12-16 17:43:29 +00:00
6097a8efb0
Global variable igl may well be local
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7312 c92efa57-630b-4861-b058-cf58834340f0
2010-12-16 14:09:56 +00:00
9244034f74
More variable name cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7303 c92efa57-630b-4861-b058-cf58834340f0
2010-12-13 12:24:30 +00:00
68eaa762c9
More variable harmonization: mill, mill_l, mill_g
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7302 c92efa57-630b-4861-b058-cf58834340f0
2010-12-13 11:15:43 +00:00
bf8f531d6f
Explicit specification for HSE
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7300 c92efa57-630b-4861-b058-cf58834340f0
2010-12-11 14:49:24 +00:00
f6887916c2
Command-line option -ntg 1 was activating task groups and this is useless
...
unless ntg > 1. Still unclear why task groups are not working with Gamma
point and LSDA
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7295 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 15:43:55 +00:00
034cd6cbe6
Misspelled variable ("i" instead of "1") caused out-of-bound error
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7293 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 13:25:23 +00:00
32e0af51be
Several '' (nonstandard) replaced with ' ' (standard), or with "
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7288 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 16:17:49 +00:00
919c26d467
add indipendent plugin_arguments_bcast routine
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7284 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 14:17:00 +00:00
fd6a7917f4
call to interface mp_bcast for xmlinput attr and plugin_name was wrong.
...
I am blind!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7283 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 15:19:29 +00:00
f3c00bd70f
Some more cleanup. PLease do not introduce random years in the first line!
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7282 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 11:49:15 +00:00
f2dbc01680
getarg for plugin is working.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7279 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 10:17:54 +00:00
61c6474b8b
Added back input_dft parameter in xml input
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7274 c92efa57-630b-4861-b058-cf58834340f0
2010-11-30 22:14:14 +00:00
602cd50081
added plugin_arguments and plugin_flags file in modules
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7263 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 15:59:30 +00:00
abd6fb12a6
More variable name harmonization: ngs=>ngms
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7254 c92efa57-630b-4861-b058-cf58834340f0
2010-11-25 22:03:05 +00:00
b797141a13
ecutw => ecutwfc
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7252 c92efa57-630b-4861-b058-cf58834340f0
2010-11-24 11:46:56 +00:00
a1b6a09a6d
MOre harmonization of variable names
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7250 c92efa57-630b-4861-b058-cf58834340f0
2010-11-23 20:22:57 +00:00
60b15869c2
More variable name harmonization
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7249 c92efa57-630b-4861-b058-cf58834340f0
2010-11-23 17:03:37 +00:00
e13b2d9020
More variable name harmoization: ngmt, ng_g => ngm_g
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7236 c92efa57-630b-4861-b058-cf58834340f0
2010-11-22 11:45:28 +00:00
0e3dfa4060
ngml => ngl (not actually used in CP, I think)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7232 c92efa57-630b-4861-b058-cf58834340f0
2010-11-19 14:39:00 +00:00
aeb87c596e
More variable name harmonization: gx (CP) => g (PW)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7230 c92efa57-630b-4861-b058-cf58834340f0
2010-11-19 13:15:29 +00:00
e0bf02db5f
More variable names harmonization: g (CP) => gg (PW)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7225 c92efa57-630b-4861-b058-cf58834340f0
2010-11-17 16:42:56 +00:00
a0aa1359c2
Variables for small boxes, used only by CP, moved into a separate
...
module CPV/gvecb.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7220 c92efa57-630b-4861-b058-cf58834340f0
2010-11-15 16:48:43 +00:00
6bd31dc184
Redundant variable "gzero" removed ("gstart" used instead)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7218 c92efa57-630b-4861-b058-cf58834340f0
2010-11-15 15:52:45 +00:00
83e4b9e1c0
More removal of unused stuff
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7217 c92efa57-630b-4861-b058-cf58834340f0
2010-11-15 11:04:15 +00:00
730e03dad8
NEB in CP removed - should be re-added following the same logic as for
...
the PW case
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7216 c92efa57-630b-4861-b058-cf58834340f0
2010-11-15 10:37:32 +00:00
33a5384442
import vdw_DF project on main CVS.
...
R.Sabatini and SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7208 c92efa57-630b-4861-b058-cf58834340f0
2010-11-12 15:54:39 +00:00
10567a04fb
changes for neb in input_paramters and read_namelist.
...
set_defaults is a nightmare!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7185 c92efa57-630b-4861-b058-cf58834340f0
2010-11-01 21:08:30 +00:00
b0c5e803dd
Minor cleanup of unused variables; variable dfft%nnrx renamed
...
dfft%tg_nnr so that it is clearly distinguishable from dfft%nnr
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7176 c92efa57-630b-4861-b058-cf58834340f0
2010-10-27 13:25:00 +00:00
64c0b94391
small modif to read_xml.f90 Simone Ziraldo.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7172 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 13:32:31 +00:00
4e99df4e95
small modif to read_xml_cards , Simone Ziraldo
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7171 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 13:28:42 +00:00
9423a35d01
More PW-CP variable-name unification:
...
nnr/nnrx (CP) => nrxx ; nnrs/nnrsx (CP) => nrxxs
(the other way round would have been preferrable but it was too much work)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7143 c92efa57-630b-4861-b058-cf58834340f0
2010-10-13 18:28:46 +00:00
10c271d1a5
Added the mp_bcast of a complex array of rank 5.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7138 c92efa57-630b-4861-b058-cf58834340f0
2010-10-12 16:18:43 +00:00
65e1706314
two_fermi_energies dealt in a more consistent way in the xml restart.
...
units of the fermi energies changed to Hartree (and written in the xml file)
in the magnetization part.
AF
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7130 c92efa57-630b-4861-b058-cf58834340f0
2010-10-09 21:39:44 +00:00
07ef639578
There shouldn't be any need to force nelup and neldw to be integer
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7118 c92efa57-630b-4861-b058-cf58834340f0
2010-10-07 03:59:35 +00:00
123d45e8b8
added xml input + neb specific namelist (always inside input_parameters
...
and read_namelist) in Modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7107 c92efa57-630b-4861-b058-cf58834340f0
2010-09-29 14:16:57 +00:00
33695abf83
added to Modules a module interf and 2 subroutines for
...
opening and closing the input file including get arg -xmlinput
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7103 c92efa57-630b-4861-b058-cf58834340f0
2010-09-28 14:27:15 +00:00
7fcbbf6bdc
- adding a check for consistency
...
on the input occupations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7092 c92efa57-630b-4861-b058-cf58834340f0
2010-09-19 08:05:30 +00:00
0c10a79a7f
Variable lmovecell exported from pw.x. Several postprocessing codes
...
are not working if lmovecell is true. The phonon now stops with a message.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7076 c92efa57-630b-4861-b058-cf58834340f0
2010-09-09 16:45:45 +00:00
f4b694ae40
some changes to the bfgs module.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7073 c92efa57-630b-4861-b058-cf58834340f0
2010-09-06 16:34:17 +00:00
7b88818a9f
- minor omp cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7070 c92efa57-630b-4861-b058-cf58834340f0
2010-09-03 10:10:46 +00:00
7a4abe3a02
Missing "&" in multi-line character constants.
...
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7066 c92efa57-630b-4861-b058-cf58834340f0
2010-09-02 06:39:13 +00:00
0a418787fa
added xml file to dir modules. From Simone Ziraldo.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7060 c92efa57-630b-4861-b058-cf58834340f0
2010-09-01 14:32:52 +00:00
f7d76b7315
input xml added to Modules dir. From Simone Ziraldo.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7058 c92efa57-630b-4861-b058-cf58834340f0
2010-09-01 14:24:41 +00:00
c7e7fcac9f
Incorrect and non-functional check on noncolinear+'cg' calculations removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7054 c92efa57-630b-4861-b058-cf58834340f0
2010-09-01 14:10:35 +00:00
8ca288e338
More minor changes - version number changed to "> 4.2"
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7051 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 13:17:07 +00:00
a561a61e98
Forgot to update GIPAW in previous commits, plus minor things (removal of
...
unused routines and of unused variables)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 13:13:51 +00:00
443d256c7c
old path_....f90 routines has been moved to path_...._pre.f90. Only
...
used by CP at the moment
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7033 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 12:05:25 +00:00
49a80d0d7f
path routines deleted
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7032 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 12:02:01 +00:00
1938fc7372
- some OpenMP improvements for internal FFTW driver
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7022 c92efa57-630b-4861-b058-cf58834340f0
2010-08-27 09:29:13 +00:00
f1fbb3f952
Several occurences of real(8) etc converted to real(dp) etc. Routines and
...
interfaces for fwftt, invfft moved from CPV/ to/ Modules/fft_interfaces.f90.
This will be used soon everywhere in place of calls to cft3, cft3s
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7018 c92efa57-630b-4861-b058-cf58834340f0
2010-08-26 04:23:46 +00:00
645e644ede
one variables used in acfdt added in control_flags
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7005 c92efa57-630b-4861-b058-cf58834340f0
2010-08-20 17:27:12 +00:00
409c17d8d8
Bug fix: a wrong default in Thursday commit had very strange consequences
...
in many examples.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7002 c92efa57-630b-4861-b058-cf58834340f0
2010-08-20 13:10:13 +00:00
cc7fb040a7
adding some variables needed for the Adiabatic-Coupling Fluctation-Dissipation Theory part.
...
They should be harmless in all other cases where are not used
SdG and nnlinh
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6993 c92efa57-630b-4861-b058-cf58834340f0
2010-08-19 13:24:00 +00:00
21b59d0f62
Introduced a new input variable: no_t_rev.
...
If .true. the symmetry operations that require time reversal are not used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6992 c92efa57-630b-4861-b058-cf58834340f0
2010-08-19 09:33:14 +00:00
23ffbbed84
Fixed compilation problem after yesterday commmits, removed some unused
...
variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6986 c92efa57-630b-4861-b058-cf58834340f0
2010-08-18 07:06:04 +00:00
650037ffd0
- added two functions for OpenMP parallelization of fft on small box.
...
In this case we need to split the initialization from the actual computation,
infact the idea is to assign a whole box to a single thread and
not parallelize the 3D fft, in other words each 3D fft on the small box
will be performad by a single thread.
For the same reason this parallelization can be implemented only
with a fully scalar fft library (e.g. the fftw distributed with QE)
otherwise the fft library (like esslsmp) trys to parallelize computation internally,
which is not what we want.
Preliminary results on large systems (with lots of atoms)
shows a big boost from this kind of parallelization.
Commit for rhov, drhov and nlcc will come shortly.
As a general final comment, I would like to stress that for
OpenMP parallelization of the FFT, since we usually have small
radix (even for the larger grid), it seems not worth to
use multithreaded fft library.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6977 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 17:17:20 +00:00
f6bd98ea17
lcoarsegrained part commented. preliminary step before erase.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6975 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 16:24:09 +00:00
c673310ef8
io part of parallelization on images moved to image_io_routines. First step
...
for NEB cleaning.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6974 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 15:39:53 +00:00
68701d64af
- Fix in CP for units of input pressure.
...
Input external pressure is in KBar and not in GPa like it was formerly in CP.
Then from now on input value for variable "press" in cell namelist
should be given in KBar like it is written on the documentation!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6964 c92efa57-630b-4861-b058-cf58834340f0
2010-08-14 09:43:45 +00:00
2cff4d59aa
more modifications related to md5 checksum
...
R. Sabatini - S. de Gironcoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6963 c92efa57-630b-4861-b058-cf58834340f0
2010-08-13 10:53:51 +00:00
ba16c5b80f
Use the module constants to convert from Ry to THz and to cm-1 in the phonon
...
code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6931 c92efa57-630b-4861-b058-cf58834340f0
2010-07-31 15:01:03 +00:00
f8f27ae895
Use input card ATOMIC_VELOCITIES to set initial velocities in Verlet-MD (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6911 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:39:21 +00:00
2c0f32b751
angle contraints: express in angle rather than cosine (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6904 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:55 +00:00
e38f10db8d
constraints: move logging output from read_cards to init_constraints to allow printing computed targets (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6903 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:50 +00:00
d9cfabcbb5
constraints: simplify logic (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6902 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:43 +00:00
82fca6406c
constraint source indentation (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6901 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:38 +00:00
0fc9db435a
source cleanup for constraints (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6900 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:33 +00:00
07c7a24d97
apply src-normal (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6899 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:32 +00:00
17959470bd
source cleanup for constraints (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6898 c92efa57-630b-4861-b058-cf58834340f0
2010-07-14 15:26:27 +00:00
7765fdb3da
some cleaning in paw_as_gipaw. Emine Kucukbenli.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6891 c92efa57-630b-4861-b058-cf58834340f0
2010-07-08 16:52:46 +00:00
09470669bd
add gipaw part with paw_as_gipaw. Thank's to Emine Kucukbenli.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6885 c92efa57-630b-4861-b058-cf58834340f0
2010-07-06 12:04:34 +00:00
9cd29890fe
Time report simplified, following suggestion by Filippo
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6855 c92efa57-630b-4861-b058-cf58834340f0
2010-06-23 11:40:22 +00:00
7a187311db
diropn moved from PW/ into module io_files (where it belongs). davcio also
...
moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
2010-06-13 11:29:12 +00:00
f1334ea9de
Variables in input_parameters should not be used during the calculation,
...
but copied to internal variables. Documentation of "cell_dofree" aligned
with what it actually does. Tests and examples are missing.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6833 c92efa57-630b-4861-b058-cf58834340f0
2010-06-12 17:04:48 +00:00
3e1c311613
More minor I/O cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6832 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 14:43:50 +00:00
b856043fff
First preliminary step towards I/O cleanup: unused/obsolete file names
...
removed, file names used only in PWCOND moved there into module cond_files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6830 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 13:55:58 +00:00
b89e5ec898
Input flag "wf_collect" set true by default for CP
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6816 c92efa57-630b-4861-b058-cf58834340f0
2010-06-04 20:37:38 +00:00
ffc1aaaad7
Feature request from Intel: constant volume variable cell relaxation
...
(cell_dofree = 'shape'). (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6815 c92efa57-630b-4861-b058-cf58834340f0
2010-06-04 15:43:06 +00:00
fa7542cb81
Scatter/gather REAL(DP) arrays on the smooth grid. I need these two routines
...
for ultrasoft pseudopotentials in GIPAW. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6791 c92efa57-630b-4861-b058-cf58834340f0
2010-05-24 17:34:01 +00:00
3c2396904b
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6786 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 11:50:22 +00:00
83bbb1d211
Obsolete and confufing variables iq* removed from phonon. Misc cleanup
...
of unused variables, spelling errors, etc.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6772 c92efa57-630b-4861-b058-cf58834340f0
2010-05-17 11:21:25 +00:00
f48e431fe6
- CP bug fix: "if" cannot be fused in reading the card k_points
...
all processors but the root were reading the card k_points,
regardless of the message stating that the card is ignored.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6770 c92efa57-630b-4861-b058-cf58834340f0
2010-05-15 16:49:24 +00:00
262016453e
- Penalty functional technique in CP for Hubbard U simulation
...
Contributed by Patrick Sit
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6745 c92efa57-630b-4861-b058-cf58834340f0
2010-05-08 09:58:35 +00:00
0b80a126d9
estetical touch on exx part
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6729 c92efa57-630b-4861-b058-cf58834340f0
2010-05-05 16:27:35 +00:00
1c9c518115
version number updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6708 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 20:56:02 +00:00
5bbe4b1939
- better definition of ortho sub-group (hopefully),
...
and new default value for ndiag/northo when it is not specified on the command line:
a) if Scalapack is used ndiag/northo is set to nproc_pool/2 (or to a closer value)
b) otherwise ndiag/northo is set to "ONE", meaning that scalar diagonalization is used.
I'm not sure this is the best choice whitout taking into accunt the number of
electronic states, but it seems the fastest for the majority of applications
running on linux cluster (NOT on supercomputers though!)
Anyway it should now quite easy to set a different default for different
architectures, see init_pool in mp_global.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6695 c92efa57-630b-4861-b058-cf58834340f0
2010-05-02 12:02:21 +00:00
945a289b4a
All postprocessing and phonon codes were reading the DFT from pseudopotentials,
...
discarding the value of input_dft saved in the XML file. I made a workaround
to prevent this to happen without flooding people with obscure messages, but
teh real solution is to separata data reading (pseudopotentials, xml data
file) and data initialization (dft setting). Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6688 c92efa57-630b-4861-b058-cf58834340f0
2010-05-01 10:56:40 +00:00
38a3e81797
- better definition of BLACS processor grids and contexts to
...
be compatible with more MPIs and architectures.
Up to now BLACS and SCALAPACK have been succesfully tested on:
OpemMPI, MPICH (mvapich), IBM MPI (SP and BG architectures),
Cray MPI (xt architecture), SGI MPI, Intel MPI .
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6687 c92efa57-630b-4861-b058-cf58834340f0
2010-05-01 07:30:09 +00:00
0d9a44609a
Misspell fixed, "moh" removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6682 c92efa57-630b-4861-b058-cf58834340f0
2010-04-29 19:16:37 +00:00
a7d60aa303
Spin polarized B3LYP. (D.C.)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6661 c92efa57-630b-4861-b058-cf58834340f0
2010-04-24 19:03:11 +00:00
abaf3aa457
Minor cleanup
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6654 c92efa57-630b-4861-b058-cf58834340f0
2010-04-20 17:12:42 +00:00
2a368e0b82
Yet another unitialized variable, which on sp6 turns out to get a "true" value
...
instead of the more common "false", thus giving raise to a rather surprising
behavior in example 17. I am quite sure that this is not the first time I fix
this...The problem was present only for old-style PP formats.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6650 c92efa57-630b-4861-b058-cf58834340f0
2010-04-20 14:35:43 +00:00
039e3fd4ef
Minor cleanup of image parallelization for EXX; output is not redirected
...
for all images, one writes as usual to standard output. There is still a
lot of cleanup to be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6648 c92efa57-630b-4861-b058-cf58834340f0
2010-04-20 09:54:34 +00:00
236056c1b6
More unallocated variables (courtesy of Vittorio Zecca)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6625 c92efa57-630b-4861-b058-cf58834340f0
2010-04-14 13:45:43 +00:00
7899cffcab
More variables that should have an initial value
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6603 c92efa57-630b-4861-b058-cf58834340f0
2010-04-08 15:28:12 +00:00
4dd624b92f
Missing dependency in bfgs module
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6600 c92efa57-630b-4861-b058-cf58834340f0
2010-04-08 10:33:50 +00:00
0a0321b82a
Make BFGS cell relaxation honour 'cell_dofree'. Courtesy of Boris Kozinsky. (D.C.)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6592 c92efa57-630b-4861-b058-cf58834340f0
2010-04-02 04:39:16 +00:00
4fca07ce3a
The hessian matrix was incorrectly defined as intent(out) (or incorrectly
...
used with its input value). I have no idea how it could have worked.
Courtesy of Vittorio Zecca.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6573 c92efa57-630b-4861-b058-cf58834340f0
2010-03-30 20:48:34 +00:00
cbc0b94c86
two bugs triggered by setting initial values different from zero to integer:
...
1) read_upf_v2 returns an unset error code, 2) variables meta_ionode,
meta_ionode_id are set in an absurd way
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6554 c92efa57-630b-4861-b058-cf58834340f0
2010-03-27 10:46:09 +00:00
2ccdf3d7d7
Writing EXX variables into the restart file. (D.C.)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6534 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 15:32:06 +00:00
00c3054e74
Read harmlessy v0.1 GIPAW pseudopotentials. (D.C.)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6533 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 15:20:49 +00:00
851befc9e5
Fixed wrong format in output. (D.C.)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6532 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 15:03:01 +00:00
e0e3475386
- clocks have been updated to print out the wallclock time and the cputime.
...
In particular cputime tend to be meaningless with hybrid parallelism
MPI+OpenMP.
Contributed by Filippo Spiga
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6530 c92efa57-630b-4861-b058-cf58834340f0
2010-03-22 17:58:07 +00:00
86bd490a94
Bug fix: a problem with the phonon at totally spin polarized points.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6529 c92efa57-630b-4861-b058-cf58834340f0
2010-03-22 10:04:15 +00:00
275f198b75
a new option "broyden2" is implemented for NEB optimization (templated
...
on the one in mix_rho).
I don't know whether it is better than the one implemented by Carlo Sbraccia
back in (2003-2006)... It performs not worse than Carlo's implentation (still
available as "broyden") on example17 ... and at least I understand it.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6511 c92efa57-630b-4861-b058-cf58834340f0
2010-03-18 11:51:56 +00:00
3f393f442b
Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6506 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 12:01:50 +00:00
4463142589
Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6505 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 12:01:22 +00:00
db8dfbb4b6
Minor cleanup, removed unused variable
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6500 c92efa57-630b-4861-b058-cf58834340f0
2010-03-16 16:21:16 +00:00
223e3a80ab
forgot to commit input_paramters with MS2 part
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6498 c92efa57-630b-4861-b058-cf58834340f0
2010-03-16 13:16:53 +00:00
bac79d8452
Improved generation of FR PAW dataset.
...
Modification to the UPF format: the small components of the all-electron
partial waves exported and imported in the FR case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6487 c92efa57-630b-4861-b058-cf58834340f0
2010-03-13 10:45:42 +00:00
289df4f56a
Do not print message "Task groups are in USE" if there is just one group.
...
By the way, initialization of task groups shouldn't be needed in that case
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6485 c92efa57-630b-4861-b058-cf58834340f0
2010-03-12 09:31:11 +00:00
8eac8b084e
mp.f90: additional routine mp_get_r1 (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6481 c92efa57-630b-4861-b058-cf58834340f0
2010-03-11 10:14:37 +00:00
d13f107279
Fix mp_get and mp_put: don't do anything if I am neither source nor dest (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6463 c92efa57-630b-4861-b058-cf58834340f0
2010-03-02 15:01:13 +00:00
f0fc81c48e
programs started with mp_global_start should end with mp_global_end. Not a
...
big deal: it avoids leaving allocated object at stop
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
2010-02-25 20:03:07 +00:00
2c9dc38b4c
Minor compilation problems fixed, by RdM
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6449 c92efa57-630b-4861-b058-cf58834340f0
2010-02-25 19:51:34 +00:00
d0f18816e2
src cleanup (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6445 c92efa57-630b-4861-b058-cf58834340f0
2010-02-22 08:14:49 +00:00
e8b49314d3
Normalize whitespace and keywords (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6443 c92efa57-630b-4861-b058-cf58834340f0
2010-02-22 08:13:22 +00:00
905a09f7bd
iOne more format increased (was too small for large cells)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6430 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 16:45:43 +00:00
dc4591bfd9
Until the day all compilers will have an intrinsic erf that works:
...
erf => qe_erf, to be declared external, and the same for erfc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6413 c92efa57-630b-4861-b058-cf58834340f0
2010-02-15 17:15:11 +00:00
709c54410d
Fix for check_stop (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6376 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:28 +00:00
fbcf20d0ad
fix read card to distinguish error from end-of-file (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6375 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:20 +00:00
9f9b28b729
Workaround for sunf90 compiler bug (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6373 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 15:16:04 +00:00
0fdbee1ab6
First attempt towards a simplification of Makefiles. May or may not work in
...
all cases, but it looks promising
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6371 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:48:43 +00:00
4934b395ba
Added signal processing by RdM. Disabled by default, enabled by option
...
-D__TRAP_SIGUSR1 or using "./configure --enable-signals"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:25:34 +00:00
548f4a2f2f
Metadynamics: first set of routines and variables removed
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6362 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 17:17:26 +00:00
18d2bf891b
check_stop_init doesn't remove any longer the EXIT file (following a
...
suggestion By Riccardo dM). It was useless anyway to remove it.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6360 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 17:01:15 +00:00
209cc3e8d4
Some compilers don't like format specifications without the length
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6359 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 16:58:19 +00:00
c4326d9a08
task_groups.f90: src cleanup (N. Nemec)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6354 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 08:26:33 +00:00
640b27cb6a
HSE now correct
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6342 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 14:17:02 +00:00
35420db824
Interface with wannier90 updated to v.1.2
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6325 c92efa57-630b-4861-b058-cf58834340f0
2010-01-28 20:23:58 +00:00
65b4006959
New routine mp_gather_i1
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6321 c92efa57-630b-4861-b058-cf58834340f0
2010-01-27 17:03:41 +00:00
5e9087287d
startingwfc='atomic+random' made the default instead of 'atomic', which
...
seems to cause trouble quite often
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6317 c92efa57-630b-4861-b058-cf58834340f0
2010-01-26 11:48:13 +00:00
cbe390bdc2
More instances of nonstandard forms for "Quantum ESPRESSO"
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
2010-01-18 13:46:16 +00:00
8c284bd324
Self explaining. (D.C.)
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6302 c92efa57-630b-4861-b058-cf58834340f0
2010-01-15 20:25:56 +00:00
278017c5e7
HSE porting. pw is compiling. HSE is running. To be tested more.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6291 c92efa57-630b-4861-b058-cf58834340f0
2010-01-14 13:40:16 +00:00
giannozz