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
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
3eae140f76
More uninitialized variables have been initialized
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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
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
72a8f4b592
Very simple implementation of occupations='from_input' in pwscf.
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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
9de24e53b5
Energy and forces with a finite electric field.
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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
be52103a27
All filenames => 80 char
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All directories=> 80 char
Filenames + directories + other => 256
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@154 c92efa57-630b-4861-b058-cf58834340f0
2003-04-12 19:25:08 +00:00
3d09a2cd9a
Ancora una modifica per il campo elettrico finito.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@142 c92efa57-630b-4861-b058-cf58834340f0
2003-04-04 12:29:13 +00:00
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
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
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
giannozz