giannozz
236056c1b6
More unallocated variables (courtesy of Vittorio Zecca)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6625 c92efa57-630b-4861-b058-cf58834340f0
2010-04-14 13:45:43 +00:00
giannozz
ee625f91c8
EXX + disk_io='high' + calculation without exact exchange = crash
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(x_occu;ation was written to file but not allocated)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6118 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 17:30:02 +00:00
giannozz
3cd50d0257
More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h
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removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 c92efa57-630b-4861-b058-cf58834340f0
2009-08-01 17:48:59 +00:00
giannozz
24f95d339a
My previous change to read atomic positions from file in a non-scf calculation
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was not working as expected - workaround not completely satisfactory, though
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5487 c92efa57-630b-4861-b058-cf58834340f0
2009-03-30 15:38:17 +00:00
giannozz
eecbdd0484
Restart from the first scf calculation could fail because the error code
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returned when the xml data file is not found was not always as expected.
Explicit filename 'data-file.xml' replaced with xmlpun everywhere.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4855 c92efa57-630b-4861-b058-cf58834340f0
2008-04-30 19:10:55 +00:00
giannozz
7adec9989d
Too many swapping routines around
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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
sbraccia
897475cc13
The ionic configuration was written in the wrong place, compromising the
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extrapolation procedure. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2992 c92efa57-630b-4861-b058-cf58834340f0
2006-04-02 00:33:26 +00:00
giannozz
3733ffdb94
Old file format and related files deleted, makefiles updated accordingly
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2949 c92efa57-630b-4861-b058-cf58834340f0
2006-03-23 11:00:52 +00:00
giannozz
7c1c150c1a
cleanup of unused scalapack routines + misc cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2933 c92efa57-630b-4861-b058-cf58834340f0
2006-03-22 16:33:27 +00:00
giannozz
4fc0beaa5e
- "else" instead of "#else" in read_file was causing all kinds of problems
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- name of the restart directory changed for ".save-new" to ".save"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2912 c92efa57-630b-4861-b058-cf58834340f0
2006-03-14 09:23:11 +00:00
giannozz
cbb7a98e56
Various fixes for the new file format. Now this is the default unless
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__OLDPUNCH is defined. The norm-conserving phonon code should work, but
the USPP case doesn't, and likely many postprocessings as well.
Workaround for ifort crashes in gradcorr.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2710 c92efa57-630b-4861-b058-cf58834340f0
2006-01-18 17:20:40 +00:00
sbraccia
fdc4fcedfb
Fixed a bug in the restart procedure of variable-cell dynamics: after the swap of at with at_old
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the bg were not recalculated. Someone who really knows how vcmd works should check this fix.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2601 c92efa57-630b-4861-b058-cf58834340f0
2005-12-16 23:28:00 +00:00
sbraccia
433cbf24ab
Small modifications of the output format (some space was missing).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2193 c92efa57-630b-4861-b058-cf58834340f0
2005-09-19 22:06:31 +00:00
giannozz
f533b052d5
dbl => DP (defined as previously dbl was)
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syntax for declarations: real(DP), without "kind="
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
2005-08-28 14:09:42 +00:00
sbraccia
aadb8ae4b7
First (tentative) version of the XML punch-file. Not yet ready to be used.
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The new file is written (together with the old one) and used if the code is compiled
with -D__NEWPUNCH.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1983 c92efa57-630b-4861-b058-cf58834340f0
2005-06-28 15:50:30 +00:00
degironc
285119fa34
seqopn.f90 and diropn.f90 modified in such a way that the name of
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all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)
All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.
stefano
PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
2005-06-17 13:27:38 +00:00
sbraccia
d1579c66ec
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@953 c92efa57-630b-4861-b058-cf58834340f0
2004-06-12 13:44:18 +00:00
sbraccia
764ce7f663
References to brilz replaced everywhere by cell_base.
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There are still references to pwcom: please do not use pwcom in new code !!!
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
2004-04-02 10:30:15 +00:00
giannozz
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
cavazzon
9ce7263953
- bug (alpha compiler) reported by Sergey has been fixed
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- 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
sbraccia
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
cavazzon
cbff0f48de
different modules containing filenames and directories
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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
9e3a2de758
Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx"
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bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
2003-02-21 14:57:00 +00:00
giannozz
d852392cab
module allocate, calls to mallocate, mfree removed
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pointers replaced by allocatable whenever possible
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 16:04:36 +00:00
giannozz
ac9f2144c0
O-sesame
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-19 21:58:50 +00:00