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3346 Commits

Author SHA1 Message Date
giannozz 4421cfc590 MPI_REAL8 => MPI_DOUBLE_PRECISION 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3406 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-21 10:32:04 +00:00
giannozz fb2d2411c5 Use the atomic species name given in input (atm) instead of zmesh to 
calculate Z (as it is done in cube). Thanks to Fernando Reboredo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3405 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 14:04:17 +00:00
giannozz 5d0678797a Several unused variables removed from configure and make.sys 
configure should automatically recognize if "memstat" will work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3404 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 12:26:19 +00:00
giannozz caacfcec1f linking of cclock and scnds fixed for G95 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3403 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 12:10:56 +00:00
giannozz 10abc1bd3e Timing functions for Mac and other machines that do not define CLK_TCK 
Preprocessing flag __HAVE_MALLINFO, set by configure, flags machines
having the "mallinfo" structure used by the memory estimator
config.h removed: it wasn't used anywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3402 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 10:40:34 +00:00
giannozz e5c63b6f9e Missing licence added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3401 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-20 10:30:36 +00:00
cavazzon fafe34f06b - fixed a configuration problem with pgi compiler and preprocessor 
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version.

now time information is taken only through:
cclock   for the real wall clock time
scnds    for cpu time of the running process
defined in file clib/cptimer.c


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3400 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-19 17:00:18 +00:00
cavazzon 4d54159f1c - restart dir is now created at the beginning of the run 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3399 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-19 10:52:47 +00:00
cavazzon 84b0abc429 - In write counter, create_directory already perform check on 
restart directory


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3398 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-19 10:51:52 +00:00
degironc fac3acb88e Bug fixing: Integrals of atomic wavefunctions (tab_at) should be rescaled 
as it is done with other pseudopotential integrals (tab, qrad) when the cell
 changes (vc-relax) otherwise the projectors in the LDA+U case are wrong.
 This was wrong already in 3.0 (and probably earlier versions as well).
 It affects LDA+U + vc-relax (or vc-dynamics).
 SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3397 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-18 11:19:27 +00:00
umari f2dade1657 Bug corrected in cg_sub 
minor clean-up in inner_loop
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3396 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-16 15:32:46 +00:00
sbraccia 7ea50d8ea2 Input variable tqr meved from control namelist to electrons namelist. 
Some clean-up of realus module (many unused variables removed). Introduced a
less rough estimate for the sizes of the buffers. Size of the array qsave
reduced to the very minimum in order to save memory. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3395 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-15 18:35:28 +00:00
ceresoli 8fe7fec7af Added spline interpolation of the pseudopotentials. Disabled by default, 
unless you add -DUSE_SPLINES to DFLAGS in your make.sys. Magnetic response
slightly improved by splines. By D. Ceresoli


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3394 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-15 09:06:15 +00:00
ceresoli 856d981df0 New function splint_deriv: compute spline's first derivative. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3393 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-15 08:02:57 +00:00
giannozz 2956309aee Support for gfortran added (?) to configure; some configure cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3392 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 17:08:51 +00:00
umari 3cdcd1cb50 Added two new options:l_blockocc and n_blockocc 
to keep fixed the occupation of  the lowest states
in enrgy while performing MD with ensemble DFT

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3391 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 16:33:24 +00:00
giannozz 006fb34e78 format is now compatible with both f90 free format and f77 fixed format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3390 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 16:28:00 +00:00
umari 3fba1e2cc6 Two new parameters for ensemble DFT 
in order to keep fixed the lowest states
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3389 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 16:20:46 +00:00
dalcorso 387ba36fe2 Small changes. Now if nat=0 and ntyp=0 pw.x gives the bands of the free 
electrons gas.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3388 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 09:55:56 +00:00
dalcorso 80c6a3ebbd Small bug fix in the output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3387 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-14 09:48:07 +00:00
giannozz fb5318a4e7 Fixes for Mac OSX and XLF (courtesy of Pascal Thibaudeau) 
Documentation updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3386 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-13 16:41:56 +00:00
dalcorso 8ecca440d6 j-average of KB pseudo was not implemented in read_file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3385 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-13 14:38:46 +00:00
sbraccia 793cea5c5f Routines for parallel basic algebra used by the parallel eigensolver moved from 
PW/para.f90 to Modules/ptoolkit.f90. The MPI reduce has been substituted
everywhere by a MPI broadcast. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3384 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 20:54:09 +00:00
sbraccia c93686d156 The test performed to decide whether to use the parallel eigensolver or not is 
repeted few times (only for the smaller matrices) in order to make it more
reliable. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3383 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 18:31:37 +00:00
sbraccia 5116aacd55 Clean-up of routines used for meta-dynamics and for the calculation of 
free-energy barriers. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3382 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 18:28:57 +00:00
sbraccia e746774832 Meta-dynamics example updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3381 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 18:26:50 +00:00
giannozz ff405e66ec Cleanup in constants: factem => 1/k_boltzmann 
Some unused formats removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3380 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 17:11:36 +00:00
giannozz 65988cde08 Minor changes related to Mac OS-X support - hopefully no more need to 
locate malloc.h and to define __MAC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3379 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 16:17:24 +00:00
giannozz a3d2b19f04 OS-X doesn't like 'head -0' 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3378 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 14:12:27 +00:00
sbraccia 0f23a3030e Header updated. C.S 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3377 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 14:07:53 +00:00
sbraccia a2d916d500 Clean-up of bfgs-related stuff. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3376 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 14:06:31 +00:00
giannozz 683300e3cc g95 doesn't like reading a character variable into a real variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3375 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-12 12:55:30 +00:00
giannozz 2fb4a947a1 Support for Mac OS-X (Intel) with g95 added in configure 
re-aligned configure and configure.ac
fixed minor format glitches signaled by g95
added __XLF preprocessing option
updated documentation and Make.*, removed obsolete Make.ibm*


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3374 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-11 12:56:12 +00:00
giannozz 835f022549 Obsolete routine memory.f90 removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3373 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-11 12:49:35 +00:00
cavazzon 1ed7d55a46 - fixed a bug in FPMD + constrained dynamics. 
The error was present only when input atomic
  positions were not sorted as the input species


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3372 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-11 11:06:42 +00:00
ceresoli c4f4591bf0 Makefile updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3371 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-11 10:10:38 +00:00
giannozz 7bf25ae214 Missing continuation "&" added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3370 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-08 17:13:41 +00:00
sbraccia 26e3aa13de Added routines for the parallel inversion of a lower triangular matrix (used for 
the parallelization of the diagonalization with overlap). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3369 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-08 14:54:46 +00:00
cavazzon 2b6ec5e869 - bug fix in sub nlsm1. 
Bug was present only in CVS for pseudopotentials with "nh = 0"
  this was causing example28 to fail


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3368 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-07 19:36:27 +00:00
giannozz bfbf72840e Documentation updated (modenum, nat_todo, nrapp) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3367 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-07 17:17:00 +00:00
giannozz 2145c19e68 modenum should not be read again by the phonon code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3366 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-07 17:16:31 +00:00
giannozz ac00a4943e Fixed factor 10 error in Debye iintroduced by recent cleanup of constants 
k_boltzman_au => k_boltzmann_au


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3365 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-07 13:04:29 +00:00
cavazzon a7286a6989 - scradir was removed and now restart file goes to outdir, 
then, in example26, for run indeces greather than 1,
  outdir should not be cleaned


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3363 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-06 13:17:09 +00:00
cavazzon a74dfc1490 - temporary nelup should be >= neldwn 
- fixed problem with occupations and restarting


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3362 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-06 12:28:56 +00:00
moscac d573219d6e bugs fixed for constrained magnetization in noncollinear case: mcons runs 
over the atomic types, not over the atoms. Modifications at line 44 in
add_bfield and at lines 72 and 74 in report_mag.
Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3361 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-06 11:10:47 +00:00
dalcorso c88cc0e8e5 Small fix and changes. In some cases plotband did not find all the 
high symmetry points. When lsym=.true. bands.x does not use any more
the old algorithm to order the bands.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3360 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-06 10:03:51 +00:00
dalcorso 428d9fa4a9 Added a small program to read the projections on the atomic wavefunctions file 
and select the bands according to these projections.
Small bug fix in plotband.f90.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3359 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-04 14:53:48 +00:00
dalcorso 1b02c150c9 Small change. The symmetry analysis can be limited to a few k points. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3358 c92efa57-630b-4861-b058-cf58834340f0
 2006-09-01 16:23:10 +00:00
dalcorso 74fb30951a Documentation update. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3357 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-31 13:51:34 +00:00
giannozz 2524864ad7 Cleanup of physical constants and conversion factors (to be completed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3356 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-30 16:32:10 +00:00