ea34246f80
The flush subroutine (Vax Lib) gives problems on sp4. Substituted with our cpflush().
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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
d044268261
A missing IMPLICIT NONE that was causing problems:
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indeed iunres was not declared and unit -1073746312 was thus opened !!!
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@530 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 14:59:24 +00:00
5afc497863
Rather serious bug in PW/dynamics.f90 (subroutine thermalize) fixed
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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
d945eb72c0
Recently introduced bug (interpolation table not initialized) fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@528 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 13:42:51 +00:00
5ee19285b7
read_io_header split from plot_io in order to avoid fake allocations otherwise
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needed when calling plot_io with iflag=0
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@527 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 12:31:56 +00:00
6df595df89
Again an allocatable array (recently added) that is not deallocated in clean_pw.
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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
ef0e4b12ad
fake out-of-bound error fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@525 c92efa57-630b-4861-b058-cf58834340f0
2004-01-26 21:36:41 +00:00
a472d7bc6b
Again arrays not allocated ... (note that the fix is far from being elegant)
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@524 c92efa57-630b-4861-b058-cf58834340f0
2004-01-26 16:46:24 +00:00
9073d465fc
Cleanup (all => pwall and all_ => all).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@523 c92efa57-630b-4861-b058-cf58834340f0
2004-01-26 13:56:17 +00:00
f29198efe6
Again a fix to be compatible with ifc 8.0.
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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
cfcaf8b55a
Module partially rewritten to avoid compilation problems with ifc (see some recent post in PW_forum).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@521 c92efa57-630b-4861-b058-cf58834340f0
2004-01-26 11:02:41 +00:00
c8fad4b675
compilation glitches in parallel case
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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
ce43e861ab
More module cleanup : pwcom no longer called in PW/
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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
a80c961cce
a few variable declarations have been fixed
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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
f10d5b1866
LDA+U forces and stress are now much faster (yet not optimal)
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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
2051825662
Workaround for XLF compiler bug,
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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
b27856a264
Corrected a misleading warning.
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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
d71b49a69d
compilation error in parallel
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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
0b1a5c9fd8
Extensive module cleanup: DP moved from wrong place (parameters) to the
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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
38950d1d83
Improved the output in the case of a neb calculation.
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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
b59ad69456
Again some problems with ethr: the diagonalization threshold can now be read by the input file (diago_thr_init).
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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
0edd569c50
Too many references to evc !!!
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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
84cadfe3f0
Cell parameters written on output for variable-cell dynamics
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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
8eac8ef670
typo fixed [Gerardo]
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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
930ce42d0d
The output of the neb-bfgs algorithm is now written in a less obscure way.
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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
de4139aec1
Added the pseudopotential for the NEBexample.
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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
bc65724ba0
stm images can be obtained from a calculation at "gamma".
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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
c15f761d2f
contribution to the stress from derivative of the bessel function is obtained
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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
cfe2536ac0
bug fixed in phonon calculation with nosym=.true.
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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
0b32850e1f
General Cleanup. Some problems related to the use of local pseudopotentials have been fixed.
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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
9c66ff989f
machine.h: #define ZHETRD ZHETRD confuses pgi compiler
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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
ce4506716b
Obscure messages about gamma and noncolin modified.
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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
fc230d7a2a
I apologize for the orrible mistake in the previous commit
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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
47ddca9eaf
Fixed some problems with ethr. Comments have been added here and there.
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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
0a4a78e1f8
removed example*/results from tar [Gerardo]
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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
174f76a0ec
Some new "TODO" have been added (for the pwscf code). NEB removed from the TODO list.
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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
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.
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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
9934afacc6
added -I. to $INCLUDE to prevent possible conflicts [Gerardo]
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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
69d01f7c9c
added missing "only: nrxx" [Gerardo]
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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
dc7b409b44
cleanup
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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
5a9c3debd0
Misleading error message corrected.
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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
c5baf9fdae
Additional check for fixed occupations.
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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
382c9fdf2d
cleanup
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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
4b8e55f7a8
bug fix, array dimension related to nspin variable
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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
142e408451
cleanup
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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
cd8242ad9a
Some cleanup
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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
d0961d38ac
out-of-bound error in Berry Phase calculation
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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
63ab0a4aa5
npw=npwx no longer needed (line 38).
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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
4c30bb71a3
Again a fix for the array out-of-bounds problem.
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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
a7c6be7fc2
A check for out-of-bounds error on the array gk has been added.
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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