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Author SHA1 Message Date
giannozz 998447acc8 check_constrain weirdness fixed - maybe 
Misc documentation updates
F77 syntax for dist.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@607 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-17 09:44:28 +00:00
dalcorso c7fbb5340c Use only potential mixing with dipfield. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@603 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-16 11:47:26 +00:00
degironc ce9d9804c9 14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in 
order to allow to specify how to fill starting ns occupation
             matrices. Useful when the default choice take the wrong
             (or not desired) path.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@598 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-14 08:39:34 +00:00
degironc 1f122f75c6 as gamma_only is not working yet with LDA+U in forces and stress 
a call to errore is added to prevent mis-use.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@596 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-13 20:51:21 +00:00
fabris 73d33ae8ad Implementation of LDA+U gamma_only calculations. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@588 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-12 12:32:06 +00:00
fabris 6bb7f06ec2 format was causing trouble with 'f' projectors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@587 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 17:48:03 +00:00
fabris 47fac06b25 Bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@584 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-11 12:38:59 +00:00
giannozz 0ffbe520a7 Singular Value Decomposition used in extrapolate_wfc: 
avoids numerical instabilities (Paolo Cazzato)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@580 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-10 14:54:54 +00:00
sbraccia 3b740001e1 Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@579 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-10 08:43:32 +00:00
sbraccia 4367d42d15 The new bfgs minimization scheme is now the default. 
To use the old scheme the keyword ion_dynamics must be set to "old-bfgs".
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@576 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-09 11:15:33 +00:00
giannozz e292701209 argh, there was one occurrence of IMAG instead of DIMAG ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@574 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-07 11:38:50 +00:00
giannozz 615bc403ff Examples updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@566 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 10:37:30 +00:00
degironc 450add846c atomic unit -> ryd/bohr^3 when printing out stress tensor 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@565 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-06 10:12:55 +00:00
giannozz 99a4197ee5 cleanup: tabulators, "oppenhimer"!!! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@561 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 16:41:36 +00:00
sbraccia 1a1a14859f Fixed a bug in the parallel version of neb (a bcast was missing). 
This and a previos bug have also been fixed in the "FPMD" version of neb routines.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@559 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-04 15:34:42 +00:00
giannozz 47896f4376 printout of cell parameters corrected in PW/output_tau.f90, 
failed example replaced

Qualcuno puo' girare l'esempio 12 e sostituirlo? a me non gira


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@555 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 13:50:14 +00:00
giannozz 1286ba43d1 Documentation updated, some changes to output in dynamics and in summary 
as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 12:08:55 +00:00
sbraccia 16c2bc9d49 Cleanup. Added some experimental stuff (not compiled if __LANGEVIN is not definded). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@550 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 10:22:14 +00:00
sbraccia d674eaaa72 Removed all references to miscellany. basic_algebra_routines and parser are used instead. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@547 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 17:31:15 +00:00
sbraccia 7f6fb16764 Cleanup. Restored the check on diagonalization also at the first scf iteration. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@544 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 10:38:41 +00:00
giannozz 4f5e3c0045 Changes in "memory" and in "vcsubs" to prevent overflow 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@541 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-29 17:10:12 +00:00
giannozz 5c6bba2639 Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't) 
Manual updated, example6/run_example modified to prevent SP4 weirdness
Empty workspace module removed. Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@538 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 18:14:17 +00:00
sbraccia 1426b840a9 Fixed a bug in the restart mode of neb. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@537 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 15:56:53 +00:00
sbraccia 83abad3ff7 Call to the flush subroutine back to its place: too many "nonlocal effects" in using cpflush(). 
Modification postponed.
Note that the actual version is not compiled on sp4 when the -DFLUSH precompiler flag is used.
stdout is flushed instead of unit 6.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@534 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 17:08:51 +00:00
sbraccia ea34246f80 The flush subroutine (Vax Lib) gives problems on sp4. Substituted with our cpflush(). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@531 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 15:33:36 +00:00
giannozz 5afc497863 Rather serious bug in PW/dynamics.f90 (subroutine thermalize) fixed 
Misc. cleanup (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@529 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 14:41:06 +00:00
sbraccia 6df595df89 Again an allocatable array (recently added) that is not deallocated in clean_pw. 
If it is not deallocated in clean_pw neb cannot work.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 09:30:12 +00:00
sbraccia f29198efe6 Again a fix to be compatible with ifc 8.0. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@522 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 12:28:57 +00:00
giannozz c8fad4b675 compilation glitches in parallel case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@520 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 17:24:46 +00:00
giannozz ce43e861ab More module cleanup : pwcom no longer called in PW/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@519 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:43:09 +00:00
degironc a80c961cce a few variable declarations have been fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@518 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:20:48 +00:00
degironc f10d5b1866 LDA+U forces and stress are now much faster (yet not optimal) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@517 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 14:44:20 +00:00
cavazzon 2051825662 Workaround for XLF compiler bug, 
use of renamed variables.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@516 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 10:01:55 +00:00
sbraccia b27856a264 Corrected a misleading warning. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@515 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 17:00:45 +00:00
giannozz d71b49a69d compilation error in parallel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@514 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:32:48 +00:00
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the 
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:08:03 +00:00
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
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
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
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 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
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
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
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
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
sbraccia 3a4d6e8d5c Minor bugs in BFGS structural relaxation fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@462 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-18 13:39:53 +00:00
dalcorso 3a2322f423 Updated the call to v_xc. If uncommented the calculation of etxcc 
is now working again.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@460 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-17 15:38:44 +00:00
sbraccia c690c6d228 The trick suggested by Francesco Antoniella ( input from file ) is now coded 
in iosys (input.f90).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@456 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-16 15:43:57 +00:00
giannozz 75d26e1992 Berry-phase bugs fixed (Oswaldo) 
Added trick by Francesco Antoniella to allow reading from file

CVr: ----------------------------------------------------------------------
CVr: ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@455 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-16 08:31:23 +00:00
giannozz 7c4f3cf840 Documentation updated to reflect merge of Gamma and k-point versions 
variable filpun removed everywhere


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@454 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-11 11:10:03 +00:00
sbraccia 99488607a6 Makefile for unified pw. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@450 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 15:11:06 +00:00
sbraccia 2f4d7baded PW, Gamma and NEB are now unified. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-10 14:57:07 +00:00
sbraccia 506600d510 Yet another bug in CI_scheme = 'manual' (neb code). 
Cleanup.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@446 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-09 08:16:59 +00:00
giannozz 7fcd5e1a3c NEB at gamma (NEB/pwgneb.x) is now available. 
Problem with starting_magnetization in NEB code fixed
Misc documentation updates
chdens : fixed XCRYSDENS output (Tone)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 11:41:08 +00:00
sbraccia 7649da5ee6 NEB at gamma (NEB/pwgneb.x) is now available. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@442 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-04 09:51:26 +00:00
sbraccia 8f15acb3aa Fixed a bug in parallel execution of a bfgs relaxation. 
Now pwneb.x executes example3 correctly also in parallel.
Removed a call to check() (in ions.f90) since it is no longer needed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@440 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 16:54:52 +00:00
ballabio ff247c327d Cleanup [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 15:47:00 +00:00
giannozz fd6348978e spin-polarized calculations: at least one value for 
starting_magnetization must be explicitly set in input
(fixed previously introduced bug).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@438 c92efa57-630b-4861-b058-cf58834340f0
 2003-12-02 14:28:22 +00:00
sbraccia d2bb118bbf Some unused variables removed. The local variable root has been substituted 
with ionode_id.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@428 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 17:23:18 +00:00
giannozz 37d70e62b2 Fixed bug if Gamma+doublegrid 
Misc cleanup (tabulators), doc. update


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@425 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-21 15:20:29 +00:00
moscac 8e19250404 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@404 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-19 13:08:23 +00:00
sbraccia b3127cda0a An IF statement (line 119) that causes an array ot of bound exception on alpha 
compiler has been modified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@403 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-18 18:33:31 +00:00
sbraccia 87d29725af df_ns and dv_ns types changed from complex to real. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@398 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-17 09:25:28 +00:00
giannozz d49cc4fa3b Cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@397 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-14 14:04:27 +00:00
giannozz 9c97c84c9c Compilation problems (residual "units" modules) fixed 
Documentation and ChangeLog updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@384 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-10 08:30:54 +00:00
cavazzon 9ce7263953 - bug (alpha compiler) reported by Sergey has been fixed 
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file

From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 18:30:08 +00:00
cavazzon c5d8ff2f66 - unit 6 replaced by stdout in CPV 
- ^M removed from pseudo files
- wavefunctions arrais moved to module
  wavefunctions_module, common to all codes
  this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
  added to lib/lapack.f lib/lapack_ibm.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-09 10:42:50 +00:00
moscac 15c11d9241 file addusforce of noncolin unified with the one in collinear version. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@378 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 16:39:22 +00:00
cavazzon 40e943b6f4 ibm xlf bug workaround related to the "use only" sintax construct 
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@377 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-06 15:35:23 +00:00
sbraccia 22d0180423 error in the module name fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@373 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 17:52:13 +00:00
sbraccia e1cfc215e0 input modified because of a bug in mpixlf_r compiler on ibm machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@372 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 17:31:50 +00:00
moscac 88566f1a21 input modified because of a bug in mpixlf_r compiler on ibm machines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@371 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 17:22:35 +00:00
sbraccia 227703ccef Error messages are written on unit = *. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@367 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-04 13:05:00 +00:00
sbraccia 24ce939aeb Unit stdout (set in Modules/io_global.f90) is used to write on standard output 
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@365 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-04 10:53:05 +00:00
sbraccia 33921e1f1e iunsdtout removed by PW/pwcom.f90. The unit for standar output (stdout) 
is contained in Modules/io_global.f90.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@362 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-03 18:13:21 +00:00
sbraccia 03fe3ac840 Two units have been added (iunstdout and iunneb) to rationalize the output. 
iunstdout will substitute 6 everywhere.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@361 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-03 16:00:45 +00:00
moscac cd6efe6773 non collinear input variables put into input.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@359 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-30 13:56:34 +00:00
moscac a4bc8d02bd *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@358 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-30 13:40:10 +00:00
giannozz e34c8c50e3 Several Gamma-specific routines merged into PW/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@356 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 18:53:40 +00:00
giannozz fb4188d994 More Gamma cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@354 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 17:45:55 +00:00
sbraccia a83a253232 nbnd = NINT( nelec ) / 2.D0 => nbnd = NINT( nelec / 2.D0 ) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@352 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 13:00:41 +00:00
sbraccia e2644e0f79 USE pwcom has been splitted in several USE ..., ONLY : ... 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@351 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 11:34:53 +00:00
sbraccia f25926898e LOGICAL variables lbfgs, lmd, lneb added in MODULE varie. They are 
intented to replace iswitch, at least when new code is written.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@350 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-29 10:46:22 +00:00
giannozz 376f7880a3 option -D__LAM was not working in same cases (Michele) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@348 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 18:15:32 +00:00
giannozz 078528c09f Minor compilation problems due to formats 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@347 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 15:01:24 +00:00
giannozz 9019a8fb5e data_structure merge with Gamma-only code completed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@345 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 11:46:19 +00:00
sbraccia 0c81c4f2c3 In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE. 
(see comment at lines 98-100 ).
In clean_pw deallocation of g has been added.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@342 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 10:28:16 +00:00
giannozz c67ca51067 minor things: "external ::", examples for noncolinear case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 08:05:14 +00:00
sbraccia 70b8aba121 A bug that I introduced in electrons.f90 (line 145 "==" instead of ">=" ) has been fixed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@339 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-22 08:24:00 +00:00
giannozz 57d733a8b0 Added SAVE to all modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@336 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-17 12:03:47 +00:00
giannozz ecc6fd0eda sp4 compilation glitches 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@335 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 17:41:11 +00:00
giannozz bba38fd761 bfgs modified to work with arbitrary components of the atomic positions 
kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-16 16:30:12 +00:00
degironc 35f27d35a6 poolscatter needs to distribute k-points related stuff (et and wg) with the 
correct "granularity" (kunit), otherwise an erron in the phonon code arise
when used with pools.

SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@331 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-15 11:43:19 +00:00
giannozz 9e3fedec2c phonon: added comments to remind why dbecsum is summed 
over processors; various calls to setv removed
Second occurrence of wsinit and wsweight removed
Unit number cleanup (solves problem with conflicting units)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@329 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-15 11:40:07 +00:00
dalcorso bf7fb98555 Unit conversion was inconsistent with the definition in INPUT_PW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@326 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-06 13:21:15 +00:00
giannozz 68d5d51797 changes for HP PA-Risc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@324 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 17:30:09 +00:00
giannozz 1361c7ba39 misc. cleanup, postprocessing adapted to last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@323 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 16:47:21 +00:00
cavazzon 1d34b5c0a8 non collinear spin version of PW, 
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-03 14:01:11 +00:00
cavazzon cbff0f48de different modules containing filenames and directories 
substituted by common module:
Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@317 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-23 14:45:12 +00:00
giannozz ce8515b1be many calls to "setv" replaced by f90 assignements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@314 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 21:50:03 +00:00
giannozz e212a3e854 Wrong coordinates written if atomic_positions='crystal' 
Errors in makefiles for cygwin and hp
Various compilation problems for t3e, alpha


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@313 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-17 08:36:08 +00:00
giannozz c11ace308e More NEC-SX6 fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@308 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-10 07:42:32 +00:00
giannozz 4bbeecabd5 Added consistency check for DFT read from PP files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@306 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 10:10:13 +00:00
dalcorso ba72986720 Temporary bug fix with imix>0: In nscf calculation we start from the scf 
potential, not charge which is rewritten by punch.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@305 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-09 09:51:40 +00:00
giannozz 2a38c06ed0 Fixes for NEC SX6 (Guido) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@302 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-05 13:59:42 +00:00
giannozz edf40097d7 Integer overflow in memory.x fixed (Adriano Mosca Conte) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@299 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 14:17:19 +00:00
fabris 033a080ddd parallel and more robust version of DIIS diagonalization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@297 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 12:43:13 +00:00
cavazzon 0afcf95c6f io_base logic simplified even more, 
variable wf_collect added to the control namelist.
This logical variable will be used in pw to
collect wave funcions at the end of a parallel run.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@295 c92efa57-630b-4861-b058-cf58834340f0
 2003-09-02 09:16:09 +00:00
giannozz d0706224d4 Version number centralized in Modules/version.f90, updated to 1.3.0 
Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-29 17:15:25 +00:00
cavazzon a042e7a1f5 - io_base logic simplified 
- substitution of USE ... with USE ... ONLY ...
- directories and filenames moved to io_files,
  common to all codes
- clean up in control_flags


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@290 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-24 22:25:53 +00:00
giannozz 319ae12049 sp3 fix (allocation with zero length). Manual updates. 
Gamma: fixed occupations, electric fields, cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@289 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-21 15:14:22 +00:00
dalcorso 72a8f4b592 Very simple implementation of occupations='from_input' in pwscf. 
Useful for atomic calculations.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@287 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-21 09:41:51 +00:00
giannozz 7c657dc0ff punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved" 
nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@284 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-20 16:16:26 +00:00
giannozz f4c0bdf1de PP/start_postproc.f90 cleanup. Manual updated. Some error messages clarified. 
Example for Berry phase updated (BEWARE: space needed between card and option
after last changes to input!!! K_POINT{automatic} => K_POINT {automatic} )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@283 c92efa57-630b-4861-b058-cf58834340f0
 2003-08-11 17:48:04 +00:00
cavazzon da47185a66 All namelists and cards moved to Modules/input_parameters.f90 . 
From now on, all new input variables should be added
  to this module, and then copied to the code internal
  variables in the input.f90 subroutine
The namelists and cards parsers are in :
  Modules/read_namelists.f90 and Modules/read_cards.f90

files input_parameters.f90 read_namelists.f90 read_cards.f90
are shared by all codes, while each code has its own version
of input.f90 ( used to copy input values into internals variables ).

EXAMPLE:
 suppose you need to add a new input variable called "pippo"
 to the namelist control, then:

1) add pippo to the input_parameters.f90 file containing the
   namelist control

   INTEGER :: pippo = 0
   NAMELIST / control / ....., pippo

   remember: always set an initialization value!

2) add pippo to the control_default subroutine
   ( cantained in module  read_namelists.f90 )

   subroutine control_default( prog )
     ...
     IF( prog == 'PW' ) pippo = 10
     ...
   end subroutine

   this routine set the default value for pippo,
   that could vary with the code

3) add pippo to the control_bcast subroutine
   ( cantained in module  read_namelists.f90 )

   subroutine control_bcast( )
     ...
     call mp_bcast( pippo )
     ...
   end subroutine


4) add pippo to the control_checkin subroutine
   ( cantained in module  read_namelists.f90 )

   subroutine control_checking( prog )
     ...
     IF( pippo < 0 ) &
       CALL error(' control_checkin ',' variable pippo less than 0 ', 1 )
     ...
   end subroutine

5) Copy the value of pippo in the code internal variables
   ( file input.f90 )

   subroutine iosys()
     use input_parameters, only: ...., pippo
     use pwcom, only: ....., myvar
     ...
     call read_namelists( 'PW' )
     ...
     myvar =  pippo
     ...
   end subroutine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@282 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-31 13:24:20 +00:00
degironc 0deeeaba5b 30 Jul 2003 indexing of the occupation matrices (ns,nsnew, etc) used in 
LDA+U has been redefined in a more natural order:
             ns(na,is,ldim,ldim) -> ns(ldim,ldim,is,na)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@281 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-31 12:54:09 +00:00
giannozz 85162b6006 cell parameters in the case ibrav=0 back to previous convention 
(as documented in INPUT_PP). Misc. cleanup, manual updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@278 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-28 15:03:32 +00:00
giannozz 401f236aca clean_pw cleaned 
symmetries are always applied in non-scf calculations
(with the exception of Berry-phase calculation):
use nosym=.true. to prevent generation of additional points
Example for STM added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-23 12:18:52 +00:00
dalcorso 7526e87190 Misleading error messages corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@272 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-23 09:52:13 +00:00
dalcorso 82de15edb1 Mancava un'allocazione nel caso del postproc con campo E. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@271 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-22 14:27:27 +00:00
cavazzon 09f9816359 "goto" substitute with "exit" 
gvectors modules are checked with the same tolerance
as in the sorting routine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@270 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-22 10:02:07 +00:00
cavazzon 21473c7a29 FPMD: 
PRIVATE keyword added to all FPMD source files,
variables that have to be known outside the module
are explicitly declared as PUBLIC
CPV:
now CP uses the same input parser as FPMD


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@267 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-21 15:59:32 +00:00
giannozz 545a48b5d2 Fixed recently introduced memory leak, some cleanup, 
removed useless "include mpif.h"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@266 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-21 13:35:53 +00:00
giannozz 590c88f3af Added yet another small utility program, more cleanup of unused routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@264 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-11 16:47:55 +00:00
giannozz 6b9b7b9725 Atomic positions are written in a relaxation run in input units 
The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc .  Misc. cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-11 15:16:00 +00:00
cavazzon 534f1a5db5 FPMD berry_phase and polarizability made shareable by other codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@262 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-10 16:59:11 +00:00
giannozz 48f776498d IBM SP does not like DREAL of an integer ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@261 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-10 10:32:51 +00:00
giannozz 4698704b6c Cleanup: latgen, punch_band (algorithm for band tracing improved) 
Minor changes to bp_c_phase to avoid compiler warnings
Options for LAM MPI added (as suggested by Cangiani)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@260 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-09 09:06:23 +00:00
cavazzon a68798f405 New subroutine (clean_pw) that deallocate everything (in pw), 
contributed by Carlo Sbraccia


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@256 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-04 13:09:27 +00:00
giannozz 7f479705f9 - CP : calls to "sph_bes" fixed, variable-cell is working again 
- PW : examples for conjugate gradient diagonalization


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@255 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-01 15:00:30 +00:00
cavazzon 1625356cb6 - arrays ipc ipcs icpl icpls substituted by 
data structures dfftp dffts

- small bug fixed in setlocal.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@254 c92efa57-630b-4861-b058-cf58834340f0
 2003-07-01 10:11:55 +00:00
cavazzon b361a00b78 restart file restructure started. 
new hpsort that should solve the problems with the unique
g vectors ordering, d1, d2, d3 eliminated from ggens of all
the codes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 14:30:44 +00:00
dalcorso 9de24e53b5 Energy and forces with a finite electric field. 
Added the possibility to subtract the dipole field
for slab or molecule calculation.
(See  PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@252 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 14:09:05 +00:00
dalcorso eabfd8027c Bug Fix: Mancava un argomento nella chiamata a rotate_wfc in cdiisg. Per favore 
controllate se la mia correzione va bene.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@250 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-30 07:04:11 +00:00
cavazzon de9a865b6c subroutine latgen and volume moved to flib 
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell

new common module ions_base with ionic basic variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 12:43:25 +00:00
giannozz dc72f0a224 More files names dimensioned to 80, pwtools/Makefile fixed 
Examples updated, new example for band structure calculation added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@246 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-25 09:12:45 +00:00
cavazzon 21187430a4 More common modules for grid dimensioning, 
recips.f90 moved to flib and used by all codes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@245 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-24 21:38:49 +00:00
giannozz a8bbb6a06a PW/startup.f90: longer character variable np needed 
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-20 15:30:55 +00:00
giannozz d40e657e00 Minor glitches in PW/readpp.f90, PP/plotrho.f90 fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@242 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-18 14:58:40 +00:00
giannozz 1cd87510e6 Spelling : "Informations" => "Information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@237 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-13 16:55:38 +00:00
giannozz 8e51ff7379 In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@235 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-13 07:19:54 +00:00
cavazzon 7ab84cd1a0 bug fix, or most likely compiler bug workaround, 
for IBM xlf 8.1.0.3


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@234 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 21:32:44 +00:00
giannozz 6dc987f2fe Yet another line continuation problem in bp_c_phase.f90 (with ifc) 
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 11:23:17 +00:00
cavazzon 004396bb4a there was a comma at the end 
of a format string and the alpha compiler complained about that


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@231 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 10:03:04 +00:00
cavazzon 55bca2f76e Compilation on SGI: 
in fft_scalar.f90 there wasn't all proper #ifdef
 bc_c_phase.f900 : when continuing a string on a new line an "&"
  character should be added on the new line too!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@230 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 08:56:47 +00:00
cavazzon 7015d67784 merging: new module recvec.f90 will be used by all code 
to store reciprocal vectors  dimensions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@229 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 08:23:01 +00:00
giannozz 3a086b820c Installation cleanup; fftw are compiled by default 
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 07:43:14 +00:00
dieguez ace7d094f4 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@227 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-11 20:47:57 +00:00
dieguez d6193c5491 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@226 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-11 20:07:53 +00:00
giannozz 1d7e5f79e5 Misc minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@224 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-03 12:44:03 +00:00
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
giannozz d924a7458f Bug in diropn: tmp file name too short 
startup: more general mechanism too catch npool
(both contributed by Serguei Patchkovskii)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@220 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 09:19:18 +00:00
giannozz a48e8a85ec Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@219 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-28 14:53:30 +00:00
giannozz aef2705d46 Davidson modified to use less memory in non-US calculations 
(involves changes in several routines)
Option "nooverlap" for Davidson removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@215 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-22 10:18:38 +00:00
giannozz c511ef1c70 CP: some cleanup for occupancy and empty state calculation 
PW:  some cleanup in c_bands, timing, documentation
     removed obsolete "scf in/out correction"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@214 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 17:46:44 +00:00
fabris f6b268f0ce Small changes for RMM-DIIS diagonalization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@213 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 09:26:15 +00:00
fabris 9db596b275 Very preliminary subroutine for band-by-band RMM-DIIS diagonalization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@212 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 09:25:09 +00:00
giannozz 02042117e2 postprocessing cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@210 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-14 11:48:50 +00:00
giannozz e6eb7c8cb7 MKL problem fixed (maybe) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@208 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-12 12:31:34 +00:00
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
giannozz 2970fd4810 Makefiles updated, Gamma updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@198 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-02 13:23:14 +00:00
cavazzon 07c97593b8 - cleanup 
- serial code sticks enabled with fftw to (then we should check when
  it is worth to use them, in most cases seems convenient)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@197 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-01 22:47:53 +00:00
giannozz 5cf316c1c8 Misspell: nrx2 => nrx3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@195 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 14:16:29 +00:00
degironc 92070bf269 more cleanup, mainly in PH dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@194 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 11:20:28 +00:00
cavazzon a83d2ad31a bug fix, number of sticks of the dense grid used also for smooth one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@192 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 09:42:50 +00:00
degironc d13dd8a575 temporary fix: avoid calls to cfts_3; NOPENCILS is defined if not __PARA 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@191 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 10:56:10 +00:00
degironc f8942ee77f small fix: cfts_3 compiles also when __AIX and __SX4 are not defined. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@190 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 08:14:22 +00:00
cavazzon 23aec87a2f - more performance issues 
- ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH
  now startup is called both for serial and parallel codes.
- cfts_3 included in fft_scalar ( tested for __AIX )
- module pencils in serial executions is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@189 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 07:23:04 +00:00
cavazzon 616b483f36 Performance issues and Harware Performance Monitor 
interface for Power4 processor ( can by switched on defining __HPM )


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@187 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-24 22:10:04 +00:00
cavazzon 52e6da3bfb now PW could be linked with fft_scalar fft drivers 
also on SGI machine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@186 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-24 09:14:58 +00:00
giannozz 93246242dc cft from cernlib moved to PP, more fft cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@183 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-23 07:53:18 +00:00
cavazzon 7705b68b8a function allowed moved to fft_scalar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@182 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 21:45:49 +00:00
cavazzon 23634ce31b good_fft_dimension moved to fft_scalar 
small fix (most probably a typo) in scatter.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@181 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 21:26:28 +00:00
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 19:34:27 +00:00
degironc c830a68c37 22 apr 2003 All setv statements in PW repalaced by f90 constructs. 
Minor changes in PW & PH (code readability).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@178 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 16:03:45 +00:00
cavazzon 45858fb8bd Small fixes in Makefiles (consequence of the directory change of clocks.f90) 
..... fixed by PG few minutes ago!
PW interfaced to Module/fft_scalar.f90 when __FFTW is defined.
Extensive tests of parallel and serial execution for all codes,
has been done on ALPHA system.
In pw_examples/example6 found a problem in parallel execution with 4 procs,
related to stdin (I've got an end of file on stdin), no problem
for the serial execution.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@176 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 21:29:49 +00:00