5aab54b1d2
Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the
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phonon code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7372 c92efa57-630b-4861-b058-cf58834340f0
2010-12-31 13:18:20 +00:00
08d96590f9
More merge of grid dimensions:
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1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
in the descriptor are used instead
Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 08:28:22 +00:00
b41ba40564
Harmonization of FFT grid variables with CP:
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nrx1, nrx2, nrx3 => nr1x, nr2x, nr3x
nrx1s,nrx2s,nrx3s=> nr1sx,nr2sx nr3sx
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7091 c92efa57-630b-4861-b058-cf58834340f0
2010-09-18 16:48:39 +00:00
022b4ecc24
More cft3/cft3s => fwfft/invfft conversion
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7026 c92efa57-630b-4861-b058-cf58834340f0
2010-08-28 13:48:36 +00:00
39cb43eac6
Save memory in the nonmagnetic spin-orbit case. Some variables are
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allocated nspin_mag.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6079 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 11:11:36 +00:00
afec752184
End of this set of not-so-fundamental changes. Summary:
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1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
2009-08-03 09:19:02 +00:00
8deedeccf7
Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements
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in many routines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5367 c92efa57-630b-4861-b058-cf58834340f0
2009-02-02 10:52:58 +00:00
66b732747a
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5207 c92efa57-630b-4861-b058-cf58834340f0
2008-09-22 17:30:16 +00:00
636712cef9
- scatter/gather like subroutines that act on fft grids,
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moved from PW/para.f90 to Modules/fft_base.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4614 c92efa57-630b-4861-b058-cf58834340f0
2008-01-08 09:19:31 +00:00
b739a98bae
- removing modules: pfft pffts para_const
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they contains only copies of variables contained in
fft data structures: dfftp dffts
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4605 c92efa57-630b-4861-b058-cf58834340f0
2008-01-05 19:27:35 +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
34f2d14df4
Some undeclared variables explicitly declared.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1447 c92efa57-630b-4861-b058-cf58834340f0
2004-11-16 13:27:56 +00:00
b181c7f33f
Old parallel variables (such as me mypool) removed from PH.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1415 c92efa57-630b-4861-b058-cf58834340f0
2004-11-03 10:58:17 +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
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
dalcorso