dalcorso
2cfbf0ea37
dpqq and dpqq_so are now kept in the crystal basis.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6049 c92efa57-630b-4861-b058-cf58834340f0
2009-10-20 06:18:03 +00:00
degironc
1883640eb7
additional bec_type-related changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5959 c92efa57-630b-4861-b058-cf58834340f0
2009-09-21 13:38:34 +00:00
giannozz
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
dalcorso
c81fb61ef2
Some comments in the phonon code updated. References to the formulas in notes
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substituted with references to the formulas in PRB 64, 235118 (2001).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5401 c92efa57-630b-4861-b058-cf58834340f0
2009-02-12 08:56:50 +00:00
dalcorso
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
giannozz
be76efc343
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
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everywhere. I didn't like the previous half-baked state.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5128 c92efa57-630b-4861-b058-cf58834340f0
2008-08-23 17:55:06 +00:00
dalcorso
094113e65c
Dielectric constant and effective charges in the noncollinear spin/orbit
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case. (Very experimental).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4327 c92efa57-630b-4861-b058-cf58834340f0
2007-10-08 16:17:11 +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
giannozz
50decb486f
Added copyright notice where missing (please check)
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Modified copyright notice to make it compatible with script
"check_license"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1730 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:01:19 +00:00
sbraccia
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
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
giannozz
47c5de62f8
More USPP_related variables moved to Modules/uspp.f90
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Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
2004-05-31 17:55:33 +00:00
giannozz
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
dalcorso
6cc6b291ea
Bug fix in the dielectric constant with US-PP. A factor i was not needed.
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Small differences with previous results. (Found by G. Deinzer).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@296 c92efa57-630b-4861-b058-cf58834340f0
2003-09-02 12:16:45 +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
9bcb5f4879
Makefile for alpha, missing file adddvepsi_us.f90 added to PH
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14 c92efa57-630b-4861-b058-cf58834340f0
2003-01-23 14:51:02 +00:00