793aba95d5
First attempt of a cleanup of FFT mess in PW
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2810 c92efa57-630b-4861-b058-cf58834340f0
2006-02-14 14:17:24 +00:00
25c8091e52
- workaround for mips compiler bug
...
- changed default for Wannier as suggested by Manu
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2809 c92efa57-630b-4861-b058-cf58834340f0
2006-02-14 14:15:28 +00:00
56753779a7
Compilation problem with fftw
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2808 c92efa57-630b-4861-b058-cf58834340f0
2006-02-14 14:13:59 +00:00
f360a61a52
- fft drivers reorganization, elimination of redundant subroutines
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2807 c92efa57-630b-4861-b058-cf58834340f0
2006-02-14 10:23:58 +00:00
9aff3c8d57
Restore "environmental_variables" after the end of the test so that
...
the next cvs update will not detect a change if there isn't any
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2806 c92efa57-630b-4861-b058-cf58834340f0
2006-02-13 16:31:13 +00:00
09b560d6a9
xlf complains if there is no space between a label and a command
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2805 c92efa57-630b-4861-b058-cf58834340f0
2006-02-13 16:29:31 +00:00
7fc347247d
Total dipole printed with the same sign of the electronic and ionic parts.
...
(Spotted by G. Sclauzero)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2804 c92efa57-630b-4861-b058-cf58834340f0
2006-02-13 16:24:33 +00:00
c09c4d1844
Compilation problem.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2803 c92efa57-630b-4861-b058-cf58834340f0
2006-02-10 17:00:15 +00:00
6e4743db2c
Example 22 updated to print the stress.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2802 c92efa57-630b-4861-b058-cf58834340f0
2006-02-10 16:21:46 +00:00
588942e2c9
Stress in the noncollinear/spin-orbit case added.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2801 c92efa57-630b-4861-b058-cf58834340f0
2006-02-10 15:02:48 +00:00
69e4e57f35
Added missing reference to random_numbers.o
...
Directory Raman/ removed: removed it from CVS/Entries to get rid of error.
I am experimenting a little bit with CVS so if you encounter strange
problems please let me know
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2800 c92efa57-630b-4861-b058-cf58834340f0
2006-02-10 10:27:04 +00:00
75977b79e0
dynamics splitted into two different routines, one for Verlet dynamics, the other
...
for preconditioned damped dynamics.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2799 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 21:46:06 +00:00
4b8c676798
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2798 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 14:09:35 +00:00
0afafbbad6
reference file again
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2797 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 14:01:21 +00:00
6a14e97bac
example reference files
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2796 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 13:54:59 +00:00
eee11cf780
pseudo for EXX example
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2795 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 13:53:56 +00:00
ed595a2422
add EXX example
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2794 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 13:44:51 +00:00
56210fe18a
mispelled variable... sorry
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2793 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 08:44:04 +00:00
eacf41b7e8
added flag '-assume buffered_io' when compiling on alpha systems, for improved i/o rates. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2792 c92efa57-630b-4861-b058-cf58834340f0
2006-02-09 07:30:15 +00:00
7f20c51ca9
- various clean-ups
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2791 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 18:17:58 +00:00
15a8379896
Added a post-processing tool to reconstruct the free-energy landscape from a
...
meta-dynamics run. Documentation included in the header of the metadyn_pp.f90 file.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2790 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 16:58:49 +00:00
5298324b44
EXX: improved treatrmet of q+G=0 term
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2789 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 15:46:21 +00:00
0df4ec4c3f
some cleanup. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2788 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 12:42:32 +00:00
2670c0d1a4
symbolic link in /bin directory is now properly created. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2787 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 10:45:53 +00:00
2a5e714853
makefiles modified to avoid the operation 'FFLAGS += ...' which IBM machines seem to dislike. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2786 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 09:54:38 +00:00
f60d44607c
fixed dependencies. [silviu]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2785 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 09:36:22 +00:00
99660c8920
Added missing dependency (rdiagh)
...
Why are there copies of rdiagh.f90 and rdiaghg.f90 in VIB/ ???
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2784 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 08:19:38 +00:00
5fdc2d4cac
Another small improvement of the automatic test. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2783 c92efa57-630b-4861-b058-cf58834340f0
2006-02-08 00:35:34 +00:00
8609fb3e06
Calculation of Eliashberg function a2F works again
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2782 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 18:39:54 +00:00
341399fa98
The automatic test for the use of parallel Housholder is now done only for Davidson
...
diagonalisation and starts from a matrix of dimension nbnd. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2781 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 16:07:52 +00:00
d43551d286
Cleanup. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2780 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 16:01:07 +00:00
c42a563817
Fixed a bug in Davidson diagonalisation with parallel subspace-diag.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2779 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 15:56:44 +00:00
8a94a18fcd
Fixed an error in the Gram-Schmidt orthogonalisation.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2778 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 15:55:53 +00:00
0b6de7a082
- call to diagonalize
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2777 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 13:49:06 +00:00
667717d15c
- bug fix, exchanging data in cdiagonalize
...
- diagonalize now accept leading dimensions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2776 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 13:48:29 +00:00
3743532327
- fixed a bug that was causing the code to hang when checking
...
the performance of the parallel diagonalization
- call of diagonalize in rdiagh using leading dimension for h
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2775 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 13:46:56 +00:00
e06832f549
Removed conflicting calls to "errore"
...
Low-level routines and simple programs should not call "errore"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2774 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 08:52:56 +00:00
b05a42b971
slightly faster Berry's phase electric field.
...
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2773 c92efa57-630b-4861-b058-cf58834340f0
2006-02-06 18:15:45 +00:00
5c97c1f889
Improved automaic test for parallel davidson.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2772 c92efa57-630b-4861-b058-cf58834340f0
2006-02-06 14:38:43 +00:00
79df35d971
- cdiagonalize updated to work with arrays with a leading
...
dimension different from "n"
- copy of h and v in cdiagh eliminated
- some other clean ups
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2771 c92efa57-630b-4861-b058-cf58834340f0
2006-02-05 17:25:03 +00:00
35a0bfed6f
Some cleanup. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2770 c92efa57-630b-4861-b058-cf58834340f0
2006-02-04 18:48:38 +00:00
da4450417d
- module random_numbers moved from flib to Modules to avoid
...
circular dependency. All general purpouse modules should go in
directory Modules!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2769 c92efa57-630b-4861-b058-cf58834340f0
2006-02-04 14:06:28 +00:00
d178c0402a
Cleanup. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2768 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 20:23:08 +00:00
3958d9b912
Davidson with parallel subspace diagonalization implemented. At startup the code automatically
...
checks whether or not it is convenient to use the parallel diagonalizer reporting the result.
The output is still verbose to facilitate the identification of bugs.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2767 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 20:20:55 +00:00
24a1b85544
Makefiles updated.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2766 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 18:42:08 +00:00
ab1448ef7b
Makefile updated.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2765 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 17:31:58 +00:00
0283034aad
Added driver for dioagonalization of real matrices.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2764 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 17:31:26 +00:00
1f1ef300b9
Added control variables used by parallel davidson.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2763 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 17:29:54 +00:00
b592654d67
Please no DOS end-of-lines and no comments in Italian !!!
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2762 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 16:57:03 +00:00
313b6e9c69
Documentation updated
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2761 c92efa57-630b-4861-b058-cf58834340f0
2006-02-03 14:49:44 +00:00
giannozz