47896f4376
printout of cell parameters corrected in PW/output_tau.f90,
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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
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
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
183a01bc5e
Check on undefined variables, out-of-bound arrays
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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
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
e212a3e854
Wrong coordinates written if atomic_positions='crystal'
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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
545a48b5d2
Fixed recently introduced memory leak, some cleanup,
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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
6b9b7b9725
Atomic positions are written in a relaxation run in input units
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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
giannozz