giannozz
ebe78cd38a
More things to do
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6035 c92efa57-630b-4861-b058-cf58834340f0
2009-10-17 11:16:50 +00:00
giannozz
6e9cbe3b0f
One more thing to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6030 c92efa57-630b-4861-b058-cf58834340f0
2009-10-16 07:30:14 +00:00
giannozz
ccdeb36a60
Even more things to do ....
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6000 c92efa57-630b-4861-b058-cf58834340f0
2009-10-10 16:39:18 +00:00
giannozz
c7ac8ba8f7
More things to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5999 c92efa57-630b-4861-b058-cf58834340f0
2009-10-10 16:37:17 +00:00
giannozz
35f89b13ff
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5996 c92efa57-630b-4861-b058-cf58834340f0
2009-10-02 14:45:39 +00:00
giannozz
1b3e4609b4
Updated and merged with another wishlist and todo list I had on my disk.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5995 c92efa57-630b-4861-b058-cf58834340f0
2009-10-02 13:57:51 +00:00
giannozz
67b47f975b
Better (or less bad) configure support for openmp
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5771 c92efa57-630b-4861-b058-cf58834340f0
2009-07-29 15:05:15 +00:00
giannozz
0c17468d9c
More h_psi and s_psi cleanup and harmonization. There shouldn't be any
...
side effects, but who knows
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5430 c92efa57-630b-4861-b058-cf58834340f0
2009-02-17 11:43:48 +00:00
giannozz
bcb9f23e0c
Minor documentation updates: added references for more functionals
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(please check), removed nonexistent option cell_dofree='volume'
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5344 c92efa57-630b-4861-b058-cf58834340f0
2009-01-12 08:08:16 +00:00
giannozz
2e1131b0be
Fixed yesterday's commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5127 c92efa57-630b-4861-b058-cf58834340f0
2008-08-23 08:00:36 +00:00
giannozz
663e761056
Minor update to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5036 c92efa57-630b-4861-b058-cf58834340f0
2008-07-01 09:19:20 +00:00
giannozz
fe290933af
Last minor fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4911 c92efa57-630b-4861-b058-cf58834340f0
2008-05-13 15:35:35 +00:00
giannozz
0516ab0415
Directory dev-tools/, containing various scripts, added - for the time
...
being just a few things of questionable usefulness moved there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4716 c92efa57-630b-4861-b058-cf58834340f0
2008-02-18 21:45:41 +00:00
giannozz
745d883791
Minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4715 c92efa57-630b-4861-b058-cf58834340f0
2008-02-18 21:33:59 +00:00
giannozz
231f4e72cc
"error" moved from flib/ to Modules/, as suggested by Axel, into
...
Modules/error_handler.f90 . Not really an elegant solution, since
the module in error_handler is never used and subroutine "errore"
is not in the module, but better than it used to be. All makefiles
and make.depend updated (fixes yesterday's linking error as well).
Minor changes here and there as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4591 c92efa57-630b-4861-b058-cf58834340f0
2008-01-03 09:02:32 +00:00
giannozz
1f2e517d1a
Updated - notice the new bug!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4546 c92efa57-630b-4861-b058-cf58834340f0
2007-12-21 09:21:53 +00:00
giannozz
f0e14c73dd
TODO updated, static option added for gfortran
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4521 c92efa57-630b-4861-b058-cf58834340f0
2007-12-12 09:53:06 +00:00
giannozz
6b4f29e6b8
Updated TODO lits - please have a look
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4480 c92efa57-630b-4861-b058-cf58834340f0
2007-11-26 13:52:11 +00:00
giannozz
da85b4d2b2
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4438 c92efa57-630b-4861-b058-cf58834340f0
2007-11-16 10:51:59 +00:00
giannozz
aa5cdab4c7
To do ...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4436 c92efa57-630b-4861-b058-cf58834340f0
2007-11-14 11:39:37 +00:00
giannozz
20fcc995ae
Problems with old Vanderbilt formats fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4346 c92efa57-630b-4861-b058-cf58834340f0
2007-10-16 20:49:00 +00:00
giannozz
c2edac0ac3
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4203 c92efa57-630b-4861-b058-cf58834340f0
2007-09-03 13:13:43 +00:00
giannozz
3cb0840cb5
Links to displaced programs had not been updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4005 c92efa57-630b-4861-b058-cf58834340f0
2007-07-06 15:03:15 +00:00
giannozz
6b1373a372
Workaround for mysterious crashes with intel compilers finally (maybe) found.
...
Apparently the reason is insufficient stack size, but it may not be sufficient
to use command "limits" o "ulimit", because the stack size seems to be reset
either by queueing systems or by the code itself. A C routine that removes
stack limits has been added and is called at the beginning of the run.
Fixed format error in printout of parameters for Berendsen thermostat (Eduardo)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3954 c92efa57-630b-4861-b058-cf58834340f0
2007-06-04 15:01:14 +00:00
giannozz
d6d7d3e10d
Documentation updated, some XD1-related info added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3857 c92efa57-630b-4861-b058-cf58834340f0
2007-03-19 09:32:10 +00:00
giannozz
d654a566a7
Compilation of VIB removed from Makefile. TODO updated.
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configure updated following Axel's suggestion on semi-static linking
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3799 c92efa57-630b-4861-b058-cf58834340f0
2007-02-21 12:44:17 +00:00
giannozz
d2634693b8
Minor configure updates for nec
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3778 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 15:38:19 +00:00
giannozz
3a27d4dc0c
Configure updated for Nec
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"makedeps.sh directory" works if there is "/" at the end of directory name
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3742 c92efa57-630b-4861-b058-cf58834340f0
2007-02-02 17:56:08 +00:00
giannozz
2d32131333
Added .cvsignore file (as suggested by AF)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3697 c92efa57-630b-4861-b058-cf58834340f0
2007-01-19 12:11:41 +00:00
giannozz
133eaabb18
Initialization of wave functions simplified. A routine that produces
...
the starting wavefunctions from the atomic ones for a single k-point
without reading or writing anything is now available.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3652 c92efa57-630b-4861-b058-cf58834340f0
2007-01-13 17:37:47 +00:00
giannozz
19aaac89fa
More miscellanous cleanup from Axel:
...
- disable locales via use of LC_ALL=C in all shell scripts
(which will hopefully make sorted lists more consistent
between people running with different locales).
- remove redundant files from PW, NMR_new, VdW, VIB;
rename subroutines if their functionality is noI
unchanged from the original source it was taken from.
- corresponding updates to Makefiles and dependencies.
- whitespace cleanups (eleminate remaining tabs).
- a few more float->DBLE
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
2006-12-12 11:02:09 +00:00
giannozz
1e235af88b
More patches by Axel: all occurrences of "index" replaced by "idx".
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"index" is an instrinsic and shouldn't be used as a variable.
control-M characters removed from qexml.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3585 c92efa57-630b-4861-b058-cf58834340f0
2006-12-01 14:41:55 +00:00
giannozz
ffb671c18b
wfcatom and swfcatom have two indices also in the noncollinear case,
...
in analogy to evc.
Apparently swfcatom_nc was used but not allocated in noncollinear
calculations with LDA+U (not sure it was implemented, though)
There is still something I don't understand in wfcinit: the starting
wavefunctions needs to be set to 0 for n>npw at the end of the routine,
while it should be sufficient to clean them at the beginning. This might
be a sign that we are overwriting a zone that should not be overwritten.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3582 c92efa57-630b-4861-b058-cf58834340f0
2006-11-28 17:25:00 +00:00
giannozz
6e55c387ee
Axel's patch: removal of unused variables, replacement of variable "index"
...
with a less dangerous "idx" ("index" is an intrinsic: some compilers may
complain, or even do strange things)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3574 c92efa57-630b-4861-b058-cf58834340f0
2006-11-27 15:06:51 +00:00
kkudin
edb1613564
Added prefix.EXIT feature to the PH program - Kostya
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3538 c92efa57-630b-4861-b058-cf58834340f0
2006-11-15 23:43:43 +00:00
giannozz
d66277e0c0
No more configure.old, update of the script for producing the release
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(which still requires way too many things to run), minor doc updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3505 c92efa57-630b-4861-b058-cf58834340f0
2006-11-03 12:09:43 +00:00
giannozz
454900a07b
Better detection of atlas libraries
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script makedeps.sh accepts a directory as argument
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3468 c92efa57-630b-4861-b058-cf58834340f0
2006-10-19 21:17:24 +00:00
giannozz
bd24b32d6f
Installation cleanup (maybe) : the blas libraries are always compiled,
...
loaded only when nothing else is found using BLAS_LIBS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3434 c92efa57-630b-4861-b058-cf58834340f0
2006-10-05 01:19:44 +00:00
giannozz
cc73a76a46
- misspell in configure
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- symmetrize_at needed for compilation of PP
- more preprocessing cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3427 c92efa57-630b-4861-b058-cf58834340f0
2006-10-03 14:29:27 +00:00
giannozz
aab0e4a65b
More preprocessing and installation cleanup (or maybe messup)
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The include file for C routines is generated by configure,
in a way that should be very general and robust. Beware:
you need to re-run configure to regenerate include/c_defs.h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3423 c92efa57-630b-4861-b058-cf58834340f0
2006-09-29 15:25:53 +00:00
giannozz
5d0678797a
Several unused variables removed from configure and make.sys
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configure should automatically recognize if "memstat" will work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3404 c92efa57-630b-4861-b058-cf58834340f0
2006-09-20 12:26:19 +00:00
giannozz
ee158f1c2d
Updated: memory.x no longer existing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3354 c92efa57-630b-4861-b058-cf58834340f0
2006-08-29 12:31:58 +00:00
giannozz
8276662c0f
Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne).
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Preprocessing flag -D__FFTMKL8 must be used (configure hasn't been
configured for this case). Whoever has access to MKL v.8 is invited
to try and to report if it works better than FFTW. Note from the author:
"it requires a minor bug correction in the MKL. It has been submitted
to Intel and will be integrated in their next release."
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3203 c92efa57-630b-4861-b058-cf58834340f0
2006-06-23 15:47:59 +00:00
giannozz
19b55af239
Tag: QE-3-1
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3120 c92efa57-630b-4861-b058-cf58834340f0
2006-05-12 15:43:11 +00:00
giannozz
0df6e4726b
Doc and configure update (for sgi)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2830 c92efa57-630b-4861-b058-cf58834340f0
2006-02-16 16:46:41 +00:00
giannozz
04829cc556
- Version number updated to 3.1
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- Changed format when writing a copy of the UPF file: for some reason
the free format adds an initial blank character, causing the program
to fail when reading (in fixed format) additional info for spin-orbit.
Format A is now used when writing, free format when reading. (AdC)
- More preprocessing cleanup and documentation: anybody having access
to weird machines is kindly requested to verify if things work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2732 c92efa57-630b-4861-b058-cf58834340f0
2006-01-26 16:42:14 +00:00
giannozz
058dd72d74
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2471 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 08:50:12 +00:00
giannozz
201b68ac9a
UMA => AMU everywhere . For people not speaking latin-derived languages
...
the connection between UMA and Atomic Mass Units is not obvious.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2359 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 13:08:29 +00:00
giannozz
e069328cc9
Miscellaneous small fixes and additions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2318 c92efa57-630b-4861-b058-cf58834340f0
2005-10-20 14:01:39 +00:00
giannozz
3345d18428
Final output of configure is somewhat less confusing
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2208 c92efa57-630b-4861-b058-cf58834340f0
2005-09-22 16:20:09 +00:00
giannozz
bf4bfe222f
General cleanup of intrinsic functions:
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conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-26 17:44:42 +00:00
giannozz
0eef2856b1
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2125 c92efa57-630b-4861-b058-cf58834340f0
2005-08-24 14:39:40 +00:00
giannozz
e0d3021cc5
Updated Makefile with better dependencies (AK)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-03 17:00:07 +00:00
giannozz
3785c10878
"make log" produces a ChangeLog file: bug fixed, html format added
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(Axel Kohlmeyer)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1965 c92efa57-630b-4861-b058-cf58834340f0
2005-06-20 12:33:53 +00:00
giannozz
fc903c5a57
No reason to have different length and naming convention for files
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used (or not used) by mixing
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1885 c92efa57-630b-4861-b058-cf58834340f0
2005-05-19 21:17:42 +00:00
giannozz
c0dc0fc3a2
Bad default for relativistic/nonrelativistic atomic calculation
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Misc documentation updates
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1613 c92efa57-630b-4861-b058-cf58834340f0
2005-02-03 09:07:42 +00:00
giannozz
c015af1f3c
All mentions of obsolete directory PWNC/ removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1542 c92efa57-630b-4861-b058-cf58834340f0
2005-01-05 17:23:07 +00:00
giannozz
a925df0b01
ifort 8.1 doesn't like large automatic arrays
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Several of them replaced by allocatable arrays in Raman
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1532 c92efa57-630b-4861-b058-cf58834340f0
2004-12-22 18:34:37 +00:00
giannozz
0998224913
Misc minor fixes from Axel Kohlmeyer
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1516 c92efa57-630b-4861-b058-cf58834340f0
2004-12-20 10:04:00 +00:00
giannozz
62b462d62c
Small bug in readfile_config when restarting without a "*.save" file
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(courtesy of Fernando Reboredo)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1510 c92efa57-630b-4861-b058-cf58834340f0
2004-12-14 16:18:42 +00:00
giannozz
6b6df612dd
Memory leak in Raman code fixed
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TODO list updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1455 c92efa57-630b-4861-b058-cf58834340f0
2004-11-18 14:47:19 +00:00
giannozz
20013fd024
Print correct CPU time for runs of more than 100h (PG)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1396 c92efa57-630b-4861-b058-cf58834340f0
2004-10-25 16:40:56 +00:00
giannozz
358bdea756
Sun compilation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1356 c92efa57-630b-4861-b058-cf58834340f0
2004-09-28 10:04:25 +00:00
giannozz
da9007805a
"make tar" was not saving atomic_doc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1332 c92efa57-630b-4861-b058-cf58834340f0
2004-09-23 12:24:03 +00:00
giannozz
a47030ad32
Final (?) documentation changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1291 c92efa57-630b-4861-b058-cf58834340f0
2004-09-15 14:22:51 +00:00
giannozz
4015f20b78
par2.x => fpmd.x ; update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1251 c92efa57-630b-4861-b058-cf58834340f0
2004-09-08 08:31:21 +00:00
giannozz
e9fb1facae
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1188 c92efa57-630b-4861-b058-cf58834340f0
2004-08-27 14:23:09 +00:00
giannozz
f17501572d
Support for mac-osx added (contributed by Pascal Thibaudeau)
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Extensive documentation update and reshuffling : pwdocs and cpdocs merged
into Doc
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1104 c92efa57-630b-4861-b058-cf58834340f0
2004-08-09 16:35:51 +00:00
giannozz
cf4129b4d2
Misc. cleanup; a few redundant routines moved to flib;
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added example for phonon DOS; version number updated to 2.1 (PG)
Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
2004-07-02 16:24:48 +00:00
giannozz
68b075c1ae
Cleanup: pwcom no longer used in PP/
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qgm is now a local variable as it should be
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@867 c92efa57-630b-4861-b058-cf58834340f0
2004-05-08 10:24:24 +00:00
giannozz
150ae509f3
more pseudopotential cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@824 c92efa57-630b-4861-b058-cf58834340f0
2004-04-27 13:44:55 +00:00
giannozz
5b74c1aa22
Cleanup: integer conversion to real performed with "dble" everywhere
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minor things here and there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@765 c92efa57-630b-4861-b058-cf58834340f0
2004-04-03 13:24:17 +00:00
giannozz
a97a4c84cd
Excessive check in PP/punch_plot.f90 if gamma_only (Antonio Tilocca)
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PLEASE VERIFY!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@693 c92efa57-630b-4861-b058-cf58834340f0
2004-03-04 10:27:11 +00:00
giannozz
420c6b2cf9
Another fix for Berry Phase calculation with low symmetry
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@615 c92efa57-630b-4861-b058-cf58834340f0
2004-02-18 16:14:38 +00:00
giannozz
998447acc8
check_constrain weirdness fixed - maybe
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Misc documentation updates
F77 syntax for dist.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@607 c92efa57-630b-4861-b058-cf58834340f0
2004-02-17 09:44:28 +00:00
giannozz
615bc403ff
Examples updated, misc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@566 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 10:37:30 +00:00
giannozz
1286ba43d1
Documentation updated, some changes to output in dynamics and in summary
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as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 12:08:55 +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
giannozz
84cadfe3f0
Cell parameters written on output for variable-cell dynamics
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as requested by Tone - Misc cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@509 c92efa57-630b-4861-b058-cf58834340f0
2004-01-22 17:01:35 +00:00
sbraccia
174f76a0ec
Some new "TODO" have been added (for the pwscf code). NEB removed from the TODO list.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@496 c92efa57-630b-4861-b058-cf58834340f0
2004-01-20 15:52:44 +00:00
giannozz
376f7880a3
option -D__LAM was not working in same cases (Michele)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@348 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 18:15:32 +00:00
giannozz
c67ca51067
minor things: "external ::", examples for noncolinear case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@341 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 08:05:14 +00:00
giannozz
bba38fd761
bfgs modified to work with arbitrary components of the atomic positions
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kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
2003-10-16 16:30:12 +00:00
giannozz
ce8515b1be
many calls to "setv" replaced by f90 assignements
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@314 c92efa57-630b-4861-b058-cf58834340f0
2003-09-17 21:50:03 +00:00
giannozz
4bbeecabd5
Added consistency check for DFT read from PP files.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@306 c92efa57-630b-4861-b058-cf58834340f0
2003-09-09 10:10:13 +00:00
giannozz
b13d6feaf1
Minor details
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@294 c92efa57-630b-4861-b058-cf58834340f0
2003-09-01 17:06:02 +00:00
giannozz
d0706224d4
Version number centralized in Modules/version.f90, updated to 1.3.0
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Auxiliary programs in pwtools/: equation of state (ev.x),
distances/angles (dist.x), k-point generation (kpoints.x).
D3 fixes (maybe). Misc cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@291 c92efa57-630b-4861-b058-cf58834340f0
2003-08-29 17:15:25 +00:00
giannozz
7c657dc0ff
punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved"
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nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@284 c92efa57-630b-4861-b058-cf58834340f0
2003-08-20 16:16:26 +00:00
giannozz
0cd76c7b27
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@280 c92efa57-630b-4861-b058-cf58834340f0
2003-07-29 17:38:08 +00:00
giannozz
545a48b5d2
Fixed recently introduced memory leak, some cleanup,
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removed useless "include mpif.h"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@266 c92efa57-630b-4861-b058-cf58834340f0
2003-07-21 13:35:53 +00:00
giannozz
6b9b7b9725
Atomic positions are written in a relaxation run in input units
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The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc . Misc. cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
2003-07-11 15:16:00 +00:00
giannozz
7f479705f9
- CP : calls to "sph_bes" fixed, variable-cell is working again
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- PW : examples for conjugate gradient diagonalization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@255 c92efa57-630b-4861-b058-cf58834340f0
2003-07-01 15:00:30 +00:00
giannozz
854a981c66
Compilation problem in CP + minor things
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@248 c92efa57-630b-4861-b058-cf58834340f0
2003-06-25 17:29:12 +00:00
giannozz
a8bbb6a06a
PW/startup.f90: longer character variable np needed
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Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
2003-06-20 15:30:55 +00:00
giannozz
8e51ff7379
In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@235 c92efa57-630b-4861-b058-cf58834340f0
2003-06-13 07:19:54 +00:00
giannozz
1d7e5f79e5
Misc minor corrections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@224 c92efa57-630b-4861-b058-cf58834340f0
2003-06-03 12:44:03 +00:00
degironc
6eabd7d44a
TODO list updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@222 c92efa57-630b-4861-b058-cf58834340f0
2003-06-01 15:31:31 +00:00
giannozz
74b714b4e4
memory estimator should work for parallel machines as well
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updates to manual
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
2003-05-29 16:08:29 +00:00
giannozz
d924a7458f
Bug in diropn: tmp file name too short
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startup: more general mechanism too catch npool
(both contributed by Serguei Patchkovskii)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@220 c92efa57-630b-4861-b058-cf58834340f0
2003-05-29 09:19:18 +00:00
giannozz
a48e8a85ec
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@219 c92efa57-630b-4861-b058-cf58834340f0
2003-05-28 14:53:30 +00:00