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505 Commits

Author SHA1 Message Date
sbraccia 38950d1d83 Improved the output in the case of a neb calculation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@512 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 13:50:19 +00:00
sbraccia b59ad69456 Again some problems with ethr: the diagonalization threshold can now be read by the input file (diago_thr_init). 
This value of ethr is overwritten (with a warning message) in the case of a phonon calculation (lphonon flag added). If diago_thr_init is not specified in the input file it is automatically set in setup.f90 (for example in the case of a nscf calculation ethr = tr2 / nelec).
I hope this policy is appropriate for all kind of calculations.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@511 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 09:50:00 +00:00
sbraccia 0edd569c50 Too many references to evc !!! 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@510 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 18:33:42 +00:00
giannozz 84cadfe3f0 Cell parameters written on output for variable-cell dynamics 
as requested by Tone - Misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@509 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 17:01:35 +00:00
ballabio 8eac8ef670 typo fixed [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@508 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 16:48:22 +00:00
sbraccia 930ce42d0d The output of the neb-bfgs algorithm is now written in a less obscure way. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@507 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 16:01:14 +00:00
sbraccia de4139aec1 Added the pseudopotential for the NEBexample. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@506 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 15:07:18 +00:00
degironc bc65724ba0 stm images can be obtained from a calculation at "gamma". 
gamma_only variable is written/read by saveall.
contributed by Guido Fratesi


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@505 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:48:52 +00:00
degironc c15f761d2f contribution to the stress from derivative of the bessel function is obtained 
form the already available interpolation table.
non-local stress calculation is much faster


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@504 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:44:53 +00:00
degironc cfe2536ac0 bug fixed in phonon calculation with nosym=.true. 
minus_q and related variables where not set properly: minus_q was always
set .false. while instead it may be .true. for some value of q (gamma
for instance).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@503 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:34:43 +00:00
sbraccia 0b32850e1f General Cleanup. Some problems related to the use of local pseudopotentials have been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@502 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-22 12:01:13 +00:00
giannozz 9c66ff989f machine.h: #define ZHETRD ZHETRD confuses pgi compiler 
Once again: case of local potentials only (H) fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@501 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 17:19:30 +00:00
sbraccia ce4506716b Obscure messages about gamma and noncolin modified. 
Version number updated to 1.4.0.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@500 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 16:40:09 +00:00
sbraccia fc230d7a2a I apologize for the orrible mistake in the previous commit 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@499 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 15:13:56 +00:00
sbraccia 47ddca9eaf Fixed some problems with ethr. Comments have been added here and there. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@498 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 14:41:25 +00:00
ballabio 0a4a78e1f8 removed example*/results from tar [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@497 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-21 13:32:13 +00:00
sbraccia 174f76a0ec Some new "TODO" have been added (for the pwscf code). NEB removed from the TODO list. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@496 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 15:52:44 +00:00
sbraccia 2efd90d37f General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@495 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 12:26:22 +00:00
ballabio 9934afacc6 added -I. to $INCLUDE to prevent possible conflicts [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@494 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 10:09:04 +00:00
ballabio 69d01f7c9c added missing "only: nrxx" [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@493 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-20 10:07:42 +00:00
giannozz dc7b409b44 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@492 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-19 21:05:26 +00:00
dalcorso 5a9c3debd0 Misleading error message corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@491 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-19 10:57:53 +00:00
dalcorso c5baf9fdae Additional check for fixed occupations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@490 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-19 10:53:55 +00:00
giannozz 382c9fdf2d cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@489 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-17 13:44:31 +00:00
cavazzon 4b8e55f7a8 bug fix, array dimension related to nspin variable 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@488 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-16 13:54:47 +00:00
giannozz 142e408451 cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@487 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-16 09:18:28 +00:00
giannozz cd8242ad9a Some cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@486 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-15 15:50:19 +00:00
giannozz d0961d38ac out-of-bound error in Berry Phase calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@485 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 20:14:07 +00:00
sbraccia 63ab0a4aa5 npw=npwx no longer needed (line 38). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@484 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 14:08:26 +00:00
sbraccia 4c30bb71a3 Again a fix for the array out-of-bounds problem. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@483 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 14:03:12 +00:00
sbraccia a7c6be7fc2 A check for out-of-bounds error on the array gk has been added. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@482 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-14 08:58:46 +00:00
sbraccia 4a45541488 Fixed a bug in the wavefunctions extrapolation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@481 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-13 14:49:17 +00:00
cavazzon df489b96bf NEB dynamics added to the FPMD code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@480 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-13 09:49:29 +00:00
ballabio 833d2f0d9a fixed typo (0d.0 -> 0.d0) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@479 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-13 08:47:50 +00:00
sbraccia 212c258dab Uninitialized variable initialized in bfgs_module. 
BLAS wrappers (basic_algebla_routines) do not work properly on ibm: temporary disabled.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@478 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-12 12:05:17 +00:00
giannozz 16bd3a343b Phonon did not work on 4-dim irreps 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@477 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 15:56:24 +00:00
ballabio 4b55d9ab80 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@476 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 14:27:01 +00:00
ballabio 134d05c618 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@475 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 11:31:26 +00:00
ballabio c087aed954 Added support for ifort (Intel compiler 8) (not tested) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@474 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 11:10:12 +00:00
sbraccia 5901d68183 Fixed a bug inserted in the last cleanup. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@473 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 10:57:23 +00:00
sbraccia 7da6c0ffb3 Cleanup. Minor bugs fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@472 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-09 10:20:00 +00:00
giannozz 406aa7eb33 DOS in parallel execution fixed (in part: pools not implemented) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@471 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-08 17:55:49 +00:00
cavazzon 586da59944 - spin components extraction for pw2wan 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@470 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-08 17:22:25 +00:00
sbraccia eed2b77ebd A bug in the computation of the error in a neb calculation has been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@469 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-08 12:38:48 +00:00
cavazzon bb4db10003 - FPMD prepared for NEB 
- variables in module pwcom/varie moved to Modules/control_flags
- module PW/format moved to Modules/format
- in module PW/supercell added workaround for AUTOMATIC variable and
  AIX compilers
- PH Makefile added rbecmod.o


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@468 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-07 22:54:02 +00:00
giannozz 3eae140f76 More uninitialized variables have been initialized 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@467 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-06 16:53:55 +00:00
giannozz 183a01bc5e Check on undefined variables, out-of-bound arrays 
Several implicit none re-added, pwcom modules split


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@466 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-06 10:53:30 +00:00
giannozz 5a8c4a05dc Tabs removed (again) 
NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-05 18:11:01 +00:00
sbraccia 222b8df7cd Files no longer needed have been removed and the Makefile updated. 
In the Gamma directory are now present only those files needed for a phonon
calculation at q=0 (phcg.x).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@464 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-05 09:31:59 +00:00
degironc 2447e3c622 29 Dec 2003 kpoint_grid: 
- Bug fixed. Array wk(:) was temporarily used beyond its
                range and in some cases, with very large number of k-points,
                the code dumped or gave totaly wrong numbers.
              - Symmetry k-point reduction algorithm exploits now the
                knowledge of the ordering of points in the list. It is
                much faster, in particular for large grids (as those
                needed for el-ph interaction for instance).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@463 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-29 11:39:02 +00:00