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Author SHA1 Message Date
degironc d03d8ab4c6 printout of EXX energy contributions to total energy has been corrected. 
CSV: Enter Log.  Lines beginning with `CVS:' are removed automatically


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5464 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-06 22:11:23 +00:00
dalcorso d78039347f vdw updated with the recent changes to phonon. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5463 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-06 15:16:58 +00:00
paulatto ad1b153eda It is not a good idea to check the second element of an array which could 
be only one element long... added case 'X' for symbol-to-number.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5462 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-06 09:26:41 +00:00
dalcorso 62a4799014 Variable lnscf removed from the phonon recover file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5461 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-06 08:17:06 +00:00
dalcorso a4e912670e Added a small script to clean all the pseudopotentials in pseudo_library. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5460 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-05 17:29:43 +00:00
dalcorso 3be9388356 D3 updated with the recent changes to phonon. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5459 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-05 16:11:01 +00:00
giannozz 9258fc3cbb Added possibility to calculate Wannier functions through Jacobi rotations 
(for code CP) - Courtesy of Sylvie Stucki et al, IRRMA Lausanne


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5458 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-04 10:43:48 +00:00
giannozz 8b2708e946 Fixed error message "charge is wrong" (charge is still wrong, but 
at least the error message is correct :-)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5457 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-03 17:49:46 +00:00
giannozz 2c1805e36e Changed reference files of example12 and example22 (A. Smogunov) 
(this commit was lost when the repository was moved to qe-forge)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5456 c92efa57-630b-4861-b058-cf58834340f0
 2009-03-03 17:40:08 +00:00
smogunov dc01cf6f6a Added the check on the number of allowed CPUs (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5454 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-26 10:39:49 +00:00
smogunov b778840d15 Slightly modified (simplified) the format of the output (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5453 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-26 09:54:46 +00:00
dalcorso 49a0e0eca4 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5452 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-26 09:07:41 +00:00
paulatto 910583976e Fixed previous commit (swapped left and right side of assignment), 
thanks to AdC for pointing out the mistake.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5451 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 18:11:35 +00:00
giannozz 2a862df0ab I don't see any good reason why the postprocessing shouldn't work in 
most cases even with constrained magnetization. Only the local density
of states at e_fermi, the local density of electronic entropy, the
STM images should be affected by constraints on occupations. Documentation
updated (plot_num=9 is obsolete)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5450 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 18:08:13 +00:00
smogunov 1241151ce9 Added the possibility to calculate and to plot left moving scattering states (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5449 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 17:38:33 +00:00
dalcorso fb6d1f0d62 Other routines with unused variables, and removed old unused routines. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5448 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 16:51:30 +00:00
giannozz 107a5d34aa Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 
better message from --help


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5447 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 16:45:57 +00:00
dalcorso 8fb44cb805 Small bug fix: problem with format. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5446 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 16:30:04 +00:00
dalcorso a2b5ab5e50 Minor partial cleanup. Many routines declared unused variables. Many others 
could be cleaned.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 15:58:53 +00:00
paulatto 105f1453dc Little modification on how PAW data is read at restart, I think this is the 
correct way (but cannot be 100% sure it is).
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5444 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 15:45:22 +00:00
paulatto 940ff087ed message was printed to unit "*" instead of stdout, causing extra output in 
multi-image calculation.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5443 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-25 15:36:22 +00:00
seitsonen 08ab4575f2 Removed the scaling of the pseudo wave functions after a discussion 
with Matteo Calandra.

       apsi (Ari P Seitsonen, IMPMC/Paris)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5442 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-24 10:13:34 +00:00
giannozz e869b8a432 erfc set to external, i.e. the one in erf.f90 - the system erfc on some 
versions of some compilers is not accurate enough, or not at all


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5441 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-23 17:44:13 +00:00
paulatto ce0cb26336 Reference fixed (the previous version was computed with another dataset) 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5440 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-20 08:25:01 +00:00
dalcorso e2598404c0 Removed the declaration of another unused variable. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5439 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 17:47:55 +00:00
dalcorso 5f7d0ddd38 Variable lnscf is no more necessary in the ph input. Removed from all 
examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5438 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 17:10:44 +00:00
dalcorso 8b656e4305 Another small change to phonon. After recent changes, variable domag is no 
more necessary in several routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5437 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 16:38:12 +00:00
giannozz e68f2c9d6f Cleanup of fixed parameters - only a few remains in parameters.f90. 
The others have been either removed or moved to where they belong


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5436 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 09:49:49 +00:00
giannozz 8fa987f651 Compilation problems after recent changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5435 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 09:45:24 +00:00
giannozz e21bcf37ab iargc shouldn't be defined external (gfortran doesn't like it) 
Same constants used in the rest of the code (please check!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5434 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 09:38:47 +00:00
giannozz 3386dfcdb9 Name conflict between module start_k and variable with the same name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5433 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 09:14:51 +00:00
giannozz 1f817ee5db gfortran complains about length of lines (standard is 132) - do loop with 
real bounds is nonstandard, should be changed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5432 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-19 09:05:05 +00:00
giannozz 4e7626d2d8 Tabulators replaced by white spaces (they confuse some compilers). 
Recent additions to parameters.f90 moved into the place where they
belong (in my opinion). I don't think it is such a great idea to put
parameters there, unless they are used throughout the distribution


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5431 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-17 14:51:24 +00:00
giannozz 0c17468d9c More h_psi and s_psi cleanup and harmonization. There shouldn't be any 
side effects, but who knows


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5430 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-17 11:43:48 +00:00
giannozz cd8615a735 Compilation problem (wannier_new module missing) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5429 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-17 11:41:45 +00:00
paulatto 8e9007bb6a test for real-space augmentation with paw 
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5428 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-17 08:32:22 +00:00
giannozz 3d5237d957 h_psi in the Gamma case used to force the input psi(G=0) to be real, in order 
to prevent numerical trouble. Changed to set the output h*psi(G=0) to be real:
it should be equivalent and it is much more logical. Just in case, and in order
to have the same behavior,  Im [psi(G=0)] is set to 0 before calls to h_psi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5427 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 14:56:23 +00:00
giannozz 188e44e5bd Updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5426 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 13:48:38 +00:00
giannozz 77bc23a474 Unused declarations removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5425 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 10:03:54 +00:00
dalcorso 388d41a16b Minor phonon cleanup. ZDOTC declared external. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5424 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 09:12:59 +00:00
giannozz ecc563e6a3 Yet another fix to the routines producing atomic numbers 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5423 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 08:00:21 +00:00
giannozz 9ba4dd3e82 Ooops...stop -> stop_clock 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5422 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-15 17:29:43 +00:00
giannozz fef8b1d940 Some (unfinished) cleanup in h_psi: Vloc*psi moved to a separate routine 
in all cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5421 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 14:26:24 +00:00
dalcorso f314bb8330 A few conflicts with the changes in phcom. These conflicts are due to 
the fact that these routines USE phcom instead of multiple USE statements.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5420 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 14:01:59 +00:00
dalcorso cb815e2fc6 Needed for PAW recover. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5419 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 13:37:45 +00:00
dalcorso dcf416bab5 Minor phonon cleanup. Removed a few declared but unused variables. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5418 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 12:54:09 +00:00
dalcorso 016fd2d68d Phonon cleanup. The structure factor and the local potential are 
already calculated by read_file.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5417 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 12:43:30 +00:00
dalcorso 663a566f02 Added phonon recover in the PAW case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5416 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 11:20:00 +00:00
dalcorso 777830f655 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5415 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 10:25:56 +00:00
dalcorso 14e96296ce Phonon cleanup. A single routine applies the projector in the conduction 
band P^+_c.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5414 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-14 10:18:56 +00:00