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Author SHA1 Message Date
umari 257451b93b Bug eliminated inside inner cycle, 
for eDFT

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3487 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 17:42:31 +00:00
giannozz 0d6d6a9967 Better fix: davcio_drho writes and reads from a single task 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3486 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 16:47:25 +00:00
smogunov c79c891787 Reference files of Ex. 12 have been modified according to the recent change 
in pwcond. A. Smogunov.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3485 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 15:59:42 +00:00
giannozz 774ae87397 Unused routine removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3484 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 12:25:33 +00:00
giannozz eb38dde045 There was a bug in Raman calculation (and whenever a file with delta rho 
was desired) with pools: a unit open only for the node performing I/O
(ionode) was needed by the first process of each pool.
Temporary fix: open the unit when is needed.
Better fix: read/write from I/O node, broadcast what is read to all pools.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3483 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 12:10:56 +00:00
dalcorso 2751e2df4d Bug fix: in some cases the electric field correction to the energy was wrong. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3482 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-24 08:25:58 +00:00
cavazzon 2712d79f1c - removing unused old module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3481 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 22:27:22 +00:00
cavazzon 58b0fb80e0 - removing obsolete module/subroutine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3480 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 22:25:53 +00:00
giannozz ba3ed75f6d Unused routine removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3479 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 14:09:38 +00:00
giannozz 5a274142b3 unused/obsolete routines removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3478 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 14:00:08 +00:00
giannozz 7adec9989d Too many swapping routines around 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3477 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 13:34:05 +00:00
giannozz de4c662862 Shorthand for Rydberg is Ry, not ryd 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3476 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 12:32:54 +00:00
giannozz efd333b06e May be useful to have a copy in case of trouble with libraries 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3475 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 12:31:09 +00:00
giannozz 50b7eebe59 Some routines needed by atlas (hopefully) moved where they should be 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3474 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 11:09:48 +00:00
giannozz 9e093a677f Unused routines removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3473 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 10:34:00 +00:00
dalcorso d02266f470 The electric field correction energy added to the Harris-Foulkes estimate. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3472 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-23 09:42:29 +00:00
dalcorso 726e776d9d Symmetry analysis was not working for a D_2h point group with rotation axis 
not coincident with the coordinate axis.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3471 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-21 15:09:19 +00:00
giannozz 1f726ea48c Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3470 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-20 17:28:40 +00:00
giannozz ac0034e077 charge density no longer written to file during non-scf calculation 
One bad call to punch removed, one fixed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3469 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-20 14:14:19 +00:00
giannozz 454900a07b Better detection of atlas libraries 
script makedeps.sh accepts a directory as argument


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3468 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-19 21:17:24 +00:00
cavazzon ebcb8f9928 - Change in the restart layout! 
- Incoherences between gk-vectors and wfc-component eliminated,
  now collected wfc components are stored in the same order
  of gk-vectors. This will also save disk space.
- Some TAGS in data-file changed.

WARNING THE NEW LAYOUT IS NOT BACKWARD COMPATIBLE!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3467 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-19 16:58:32 +00:00
smogunov 121cd7899a Output of transmission eigenchannels is disabled in a test case 
of the perfect conductor (all channels have transmission 1). A. Smogunov


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3466 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-19 09:59:18 +00:00
giannozz 42cb4daaca Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3465 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-19 09:16:41 +00:00
giannozz e88508ba1e case ibrav=13 fixed (once again) following suggestion by Yingli Niu. 
The "box" has 'a' axis along x ; 'b' axis on the xy plane at angle gamma
with 'a' axis ( cos(gamma)=celldm(4) ) ; 'c' axis along z .
Primitive vectors a1 and a3 point to the centers of the c-a faces
(z<0 and z>0 respectively); vector a2 is along 'b'


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3464 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-18 16:34:22 +00:00
dalcorso b6cba4c7c9 Another check for previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3463 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-18 16:29:20 +00:00
dalcorso ca6f37e209 Missing check in previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3462 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-18 16:04:07 +00:00
dalcorso 9ce64fb6e1 Experimental feature: pwcond is used to calculate the propagating Bloch states 
in all points of the FFT mesh, not just in the first and last planes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3461 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-18 15:37:43 +00:00
giannozz ee0384a92e Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3460 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-17 09:10:23 +00:00
cavazzon fb91fb4335 - ortho rewritten to use distributed matrixes in the iteration cycle. 
This will save memory for large system with thousands of electrons.
- Parallel matrix multiplication using low network traffic Cannon's algorithm
- New processors subgroup to be used with ortho, infact Cannon's alg.
  uses only square number of procs: 1, 4, 9, 16, 25, ...
- The performance of matrix multiplication are mesured, and the best
  processor number is choosen.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3459 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-16 20:50:48 +00:00
dalcorso 77dbbceb7c Several arrays with zero dimension are not allocated in the free electrons 
case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3458 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-16 15:25:42 +00:00
giannozz cc951caba5 Small changes by Andrea Ferretti: cleanup of unused variable in epsilon.f90, 
fixed a bug (uninitialized array) in pw_export.f90, some additions to the
output format (header with version number, fractionary tranmsations)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3457 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-16 14:57:31 +00:00
giannozz 8f7963f462 Minor output changes - this should be the final format of the next version 
so please complain now or stay silent forever (and update your scripts).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3456 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-16 14:07:46 +00:00
dalcorso 048b0c5a3d Recent changes to pwcond did not work with free electrons. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3455 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-16 08:33:25 +00:00
degironc 50bfcaaadb Fix for the Hubbard contribution to the stress tensor. 
SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3454 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-16 07:35:41 +00:00
degironc c4aad60813 correction of an indexing error that affected the off-diagonal part of the Hubbard stress in a LDA+U calculation. 
sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3453 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-12 14:34:09 +00:00
giannozz 6232da2eaf getenv replaced by wrapper get_env, preprocessed only in a single file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3452 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-11 14:42:42 +00:00
degironc 29daefc685 clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3451 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-11 12:56:58 +00:00
smogunov eab3607dee scatter_back.f90 is not needed anymore (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3450 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-11 09:53:13 +00:00
smogunov aad16258e6 Some optimization (A. Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3449 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-11 09:31:53 +00:00
dalcorso a806c4703e Free electrons in pwcond. Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3448 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-10 14:59:35 +00:00
dalcorso 79c2be9a76 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3447 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-10 14:47:35 +00:00
dalcorso 9e7f5571d9 Other small changes to deal with the free electrons case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3446 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-10 09:44:53 +00:00
giannozz 44c8bc4b7f Autopilot patch from Yonas Abraham 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3445 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-09 17:07:23 +00:00
giannozz f905843c79 reverted to previous version: putting all modules into a library 
and loading the library doesn't seem to work


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3444 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-09 16:45:50 +00:00
giannozz cebb1d8db0 There was a complex scalar that was passed instead of a real argument 
probably harmless - There was some confusion with the definitions of
ZERO, ONE, RZERO, RONE, CZERO, CONE. Now: ZERO AND ONE are complex,
RZERO and RONE are real, CZERO and CONE are no more. Please check!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3443 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-09 16:30:28 +00:00
giannozz 0263240f32 More fun with "configure": some cleanup + fixes for bugs introduced 
with the latest changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3442 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-09 16:21:45 +00:00
giannozz b1a6e79fa0 Excess parenthesis removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3441 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-06 23:52:55 +00:00
giannozz 27c4f86482 Do not ignore (but do not check either) the values of BLAS_LIBS and 
LAPACK_LIBS if set


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3440 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-06 20:58:03 +00:00
cavazzon 08c786d8a2 - cleanup, module cell_module substituted by cell_base + interfaces 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3439 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-06 17:21:32 +00:00
sbraccia 718bd8ec96 Debug printout removed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3438 c92efa57-630b-4861-b058-cf58834340f0
 2006-10-06 15:23:08 +00:00