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
6686c357dc
Merging of PWNC and PW. Step II. These routines have been merged.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1540 c92efa57-630b-4861-b058-cf58834340f0
2005-01-05 16:43:26 +00:00
2bf4f075c9
Old parallel variables (hopefully and definitely) removed from the whole espresso package.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1425 c92efa57-630b-4861-b058-cf58834340f0
2004-11-04 13:41:23 +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
ffcadc34c1
Modules becmod, rbecmod (one variable each) merged into a single module
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(with two variables...) - More USPP merge
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@954 c92efa57-630b-4861-b058-cf58834340f0
2004-06-12 20:37:01 +00:00
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
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
2da5c01765
becp = <beta|psi> allocated only when needed (except in phonon where it is
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still allocated at the beginning) - misc cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@878 c92efa57-630b-4861-b058-cf58834340f0
2004-05-11 21:08:21 +00:00
3deee25b0d
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
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The +U part of the functional can be built using
for the projection on localized orbitals some simple
Wannier functions generated by the post-processing
code poormanwannier.f90 (pmw.x) from the LDA band
structure. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
2004-04-02 16:05:17 +00:00
73d33ae8ad
Implementation of LDA+U gamma_only calculations.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@588 c92efa57-630b-4861-b058-cf58834340f0
2004-02-12 12:32:06 +00:00
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
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
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
c830a68c37
22 apr 2003 All setv statements in PW repalaced by f90 constructs.
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Minor changes in PW & PH (code readability).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@178 c92efa57-630b-4861-b058-cf58834340f0
2003-04-22 16:03:45 +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