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7308 Commits

Author SHA1 Message Date
giannozz 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
giannozz 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
degironc 2994b9e093 not properly itialized arrays q0, q0_drho, q0_dgradrho were producing NaN 
in vdW_DF energy term when too many processors were used.
SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7475 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 09:08:42 +00:00
ccavazzoni b46850106e - bug fix for CG ... there are still some differences though 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7474 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-04 08:48:11 +00:00
giannozz a5ea7568fe Replicated piece of code moved to a small function 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7473 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-03 17:15:42 +00:00
giannozz b9e599a2a9 Some more smallbox cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7472 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-03 17:14:47 +00:00
giannozz 4de2134c36 Cleanup of "small boxes": most of the small-box stuff is contained in a few 
modules and in a few files smallbox*.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7471 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-03 16:29:37 +00:00
giannozz ac8efea275 Same logic for small box lattice vectors as for the lattice 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7470 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-03 07:12:38 +00:00
degironc fcc485250b xc_vdW_DF modified so that it is possible to perform the density and potential 
gradients needed by the non-local vdW_DF functional using FFT, analogously
to the GGA case.
#ifdef FFTGRADIENT precompilation flag added.
If FFTGRADIENT is undefined (the current setting) gradients are computed in
real space according to the original version, otherwise the FFT algorithm
is used.

in the example derctory two references are given:
- reference_R for the gradient computed in real space (original)
- reference_G for the gradient computed in reciprocal space (FFT)

run_example_delta_scf is a script that performs total energy calculations
of slightly expanded/contracted cells that allow to verify the calculated
pressure with the numerical derivative.

SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7469 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-02 15:27:05 +00:00
giannozz 481d2fd3a7 Reference outputs updated to reflect different PPs. The new outputs were 
produced by the 3 Jan 2011 version of the code. Changes made after that
date produce minor differences (only in variable-cell MD). These do not
seem to be significant, but this aspect should be better investigated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7468 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-02 09:33:05 +00:00
marsamos a44fb883bf change if(lfound_input_images==.false.) with if(.not. ...). Working 
in parallel at least on sp6


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7467 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 11:11:54 +00:00
marsamos 374858fa72 I have commited run_example for example17 with ibm sp6 options. Now 
reset as before.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7466 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 10:46:07 +00:00
marsamos 9bc501b6cd added research of argument -input_images when not parsing input file 
to be tested in parallel.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7465 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 10:44:58 +00:00
riccardo 97361f4a84 Small correction on the thetas_to_uk subroutine, removed an erroneous 
conjugate.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7464 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 09:55:21 +00:00
giannozz d5f032a332 Compilation error after yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7463 c92efa57-630b-4861-b058-cf58834340f0
 2011-02-01 07:08:10 +00:00
giannozz 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
dalcorso 55d3fec3d7 Bug fix: There was a problem, introduced recently, when zeu=.false. and 
trans=.false.. (Bug found by P. Umari).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7461 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:58:21 +00:00
giannozz ff3aca7941 Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7460 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-31 15:37:47 +00:00
giannozz 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
giannozz 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
giannozz 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
riccardo cafa753bcc Vdw-DF example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7456 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-29 21:44:25 +00:00
riccardo 815a1d0edc Gamma point calculation working, energy, potential and stress. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7455 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-28 15:04:19 +00:00
marsamos 989d89319d added getarg for neb input/parse file name. Modified io_tools and 
string_methods (main neb)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7454 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 14:19:36 +00:00
marsamos f82ace0bf7 added -inp name_input_file argument in example17 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7453 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 14:18:52 +00:00
giannozz 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
giannozz ccbc5eb02f Si PP that cannot be downloaded from web replaced by one that can 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7451 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 12:55:41 +00:00
marsamos 2930eca4e6 changes in the name of path_int --> path_interpolation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7450 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 12:09:40 +00:00
giannozz 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
marsamos d2a93eb180 missing file path_to_engine_mp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7448 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:54:22 +00:00
marsamos be1936af4a change ionode to meta_ionode in neb_verify_tmpdir. Problems with close 
statement solved!!!! NEB IS WORKING IN PARALLEL!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7447 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:37:03 +00:00
marsamos 66ba7af36c no parallel with images is working. still inconsistencies with stdout (out.0_0) 
and if no redirection is done pw output is writen in two files ...
still some error messages for dummy close statement due to some check_writable.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7446 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:15:44 +00:00
marsamos 0acf94f75b check_writable have been eliminated from check in setup and iosys. Now 
parallel_mkdir try to create dir if existent nothing is done.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7445 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:14:21 +00:00
marsamos 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
marsamos 352f0611e5 c_mkdir modified. Now returns value of -1 if he do not manage 
to create the dir and the dir does not exist, otherwise reurns value of 0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7443 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-27 10:08:28 +00:00
giannozz 3d7f2a1c68 Compilation problem after recent task group changes - check removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7442 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-26 12:28:21 +00:00
giannozz a7c131b902 Compilation problem fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7441 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-25 08:16:38 +00:00
giannozz 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
ccavazzoni 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
giannozz cf0b1a29af Default for test: no parallel execution, or else the daily test will go bananas 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7438 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 17:45:33 +00:00
giannozz 86871e5b2b Obsolete eelib dependencies, and eelib themself, removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7437 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:34:41 +00:00
giannozz f2a15f2747 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7436 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-23 16:14:41 +00:00
giannozz 5bbfb9dac4 More removal of PP files from CVS. Only PPs left: PAWset, full-relativistic, 
obsolescent formats for testing purposes, Rh PP I don't know about


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7435 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 20:16:09 +00:00
ccavazzoni cdd884bf1c - eliminated module task groups (subroutines moved to fft modules) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7434 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 18:58:53 +00:00
ccavazzoni 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
giannozz aa3843a34a Release-notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7432 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 14:37:34 +00:00
giannozz 33ffd12809 Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7431 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 14:37:06 +00:00
giannozz 0049a2625d Removed all pseudopotential files that are also available in the web site. 
All tests and examples should automatically download them if needed. There
are still a few PPs that cannot be found in the web site, notably PAWsets


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7430 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-22 14:35:42 +00:00
giannozz aef08c501a All examples can download pseudpotentials if not found 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7429 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-21 22:24:49 +00:00
wparker 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