22d0180423
error in the module name fixed
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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
e1cfc215e0
input modified because of a bug in mpixlf_r compiler on ibm machines
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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
88566f1a21
input modified because of a bug in mpixlf_r compiler on ibm machines
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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
328cc81a47
c_mkdir.c modified to be "underscore independent"
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@370 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 16:32:09 +00:00
83c269e706
Added a wrapper to the libc function mkdir() (clib/c_mkdir.c)
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@369 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 15:56:03 +00:00
5c5e5e2070
Added eps16 (1.0D-16) and eps32 (1.0D-32).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@368 c92efa57-630b-4861-b058-cf58834340f0
2003-11-05 11:35:48 +00:00
227703ccef
Error messages are written on unit = *.
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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
b89e097a59
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
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instead of 6 or *.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@366 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 11:30:32 +00:00
24ce939aeb
Unit stdout (set in Modules/io_global.f90) is used to write on standard output
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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
d5030e787e
Unit stdout (set in io_global.f90) is used to write on standard output
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instead of 6 or *.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@364 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 10:26:03 +00:00
4e747a2445
Version number updated to 1.3.1
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@363 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 09:32:24 +00:00
33921e1f1e
iunsdtout removed by PW/pwcom.f90. The unit for standar output (stdout)
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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
03fe3ac840
Two units have been added (iunstdout and iunneb) to rationalize the output.
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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
59cf4dd721
non collinear variables put into Modules
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@360 c92efa57-630b-4861-b058-cf58834340f0
2003-10-30 13:58:42 +00:00
cd6efe6773
non collinear input variables put into input.f90
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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
a4bc8d02bd
*** empty log message ***
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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
e34c8c50e3
Several Gamma-specific routines merged into PW/
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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
ac3144b3d4
oops...gradient correction corrected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@355 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 18:01:43 +00:00
fb4188d994
More Gamma cleanup
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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
e7b0ce982f
Gamma code cleanup: becp is allocated when used and then deallocated,
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obsolete module gamma removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@353 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 14:05:29 +00:00
a83a253232
nbnd = NINT( nelec ) / 2.D0 => nbnd = NINT( nelec / 2.D0 )
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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
e2644e0f79
USE pwcom has been splitted in several USE ..., ONLY : ...
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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
f25926898e
LOGICAL variables lbfgs, lmd, lneb added in MODULE varie. They are
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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
58d64207ca
eV_to_kelvin PARAMETER added.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@349 c92efa57-630b-4861-b058-cf58834340f0
2003-10-29 10:41:05 +00:00
376f7880a3
option -D__LAM was not working in same cases (Michele)
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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
078528c09f
Minor compilation problems due to formats
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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
9de9d052ba
In fft_types deallocation of fft_dlay_descriptor objects is done without
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checking if they are allocated or not. Fixed.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@346 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 14:17:36 +00:00
9019a8fb5e
data_structure merge with Gamma-only code completed
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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
64bd03c556
Reminder to everybody: & is needed both at end of line AND at the beginning
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of continuation line if there is a ' ' or " " spanning two lines
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@344 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 11:23:28 +00:00
d7a1b077e1
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@343 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 11:16:36 +00:00
0c81c4f2c3
In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE.
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(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
c67ca51067
minor things: "external ::", examples for noncolinear case
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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
0e2edd9002
speed-up of z* calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@340 c92efa57-630b-4861-b058-cf58834340f0
2003-10-24 15:57:43 +00:00
70b8aba121
A bug that I introduced in electrons.f90 (line 145 "==" instead of ">=" ) has been fixed.
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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
2465c4f57c
SAVE attribute added.
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Now all modules containing global variables should have a SAVE attribute.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@338 c92efa57-630b-4861-b058-cf58834340f0
2003-10-21 13:37:54 +00:00
16a32d5971
Input documentation (sort of) for projwfc
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Added template for developers' guide - please read sec.1.1
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@337 c92efa57-630b-4861-b058-cf58834340f0
2003-10-21 08:56:27 +00:00
57d733a8b0
Added SAVE to all modules
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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
ecc6fd0eda
sp4 compilation glitches
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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
bba38fd761
bfgs modified to work with arbitrary components of the atomic positions
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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
9c38e39f43
16 Oct 2003 US effective charges now available in the phonon code.
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Contributed by Gernot Deinzer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@333 c92efa57-630b-4861-b058-cf58834340f0
2003-10-16 14:39:25 +00:00
954c309df9
Makefile tweaking for sp3 with old compiler
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@332 c92efa57-630b-4861-b058-cf58834340f0
2003-10-15 14:34:37 +00:00
35f27d35a6
poolscatter needs to distribute k-points related stuff (et and wg) with the
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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
df7dd78254
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@330 c92efa57-630b-4861-b058-cf58834340f0
2003-10-15 11:40:22 +00:00
9e3fedec2c
phonon: added comments to remind why dbecsum is summed
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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
3e987783be
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@328 c92efa57-630b-4861-b058-cf58834340f0
2003-10-13 14:38:07 +00:00
dd484a9c2f
PW/input.f90: lattice parameter a converted to wrong units if input
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is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
Minor cleanup. Band plotting may output data in xmgr-readable format
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@327 c92efa57-630b-4861-b058-cf58834340f0
2003-10-08 15:55:15 +00:00
bf7fb98555
Unit conversion was inconsistent with the definition in INPUT_PW.
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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
194b09d087
pseudopotential for example13 added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@325 c92efa57-630b-4861-b058-cf58834340f0
2003-10-06 07:37:27 +00:00
68d5d51797
changes for HP PA-Risc
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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
1361c7ba39
misc. cleanup, postprocessing adapted to last changes
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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
sbraccia