52cbe2ca14
Comment
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2472 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 08:50:52 +00:00
e526bf01da
Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2453 c92efa57-630b-4861-b058-cf58834340f0
2005-11-10 09:09:20 +00:00
71c38d9494
Changed symmetrization in the non-collinear case.
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(A. Smogunov and ADC)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2326 c92efa57-630b-4861-b058-cf58834340f0
2005-10-21 13:01:42 +00:00
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
a6ad18850a
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
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in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK?
unused show_memory routine also removed
documentation updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 15:20:46 +00:00
0caeadbd7b
Machine-dependent definitions are now contained in two different files (both in /include):
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1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
2004-06-25 17:25:37 +00:00
899a487ff5
minus_q = .false. in non collinear calculation case and other small
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modifications.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@919 c92efa57-630b-4861-b058-cf58834340f0
2004-05-27 14:36:04 +00:00
a75c83beb2
Merged noncolinear and colinear symmetries (routines sgama, irrek).
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Variable degspin removed, constant degspin=2 left.
Please check for unintended effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@906 c92efa57-630b-4861-b058-cf58834340f0
2004-05-21 16:19:20 +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
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