34f3a80c40
small fixes/cleanup [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@947 c92efa57-630b-4861-b058-cf58834340f0
2004-06-10 14:58:51 +00:00
1e8641955f
PH: cleanup of cgsolve_all in order to reduce memory use.
...
zstar, epsilon and dynamical matrices written with
8 digits only (it should not make any significant difference
and it should be easier to spot differences in dynmat files
if 0.123456789E-10 is treated as zero)
symmetrization is applied already to drho (not anymore to dvscf)
(SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@930 c92efa57-630b-4861-b058-cf58834340f0
2004-05-31 16:19:23 +00:00
3f55c46bab
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@917 c92efa57-630b-4861-b058-cf58834340f0
2004-05-27 13:36:28 +00:00
8ca368ff75
make raman creates now the executable ram.x in directory Raman
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@916 c92efa57-630b-4861-b058-cf58834340f0
2004-05-27 12:30:14 +00:00
0c5845465a
PP generation code added in atomic/ - still some cleanup to do
...
Please do not work any longer on the old branches!!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 15:33:08 +00:00
6fb4bbb672
Updated functionals and installation mechanisms, ready for addition
...
of atomic code. Doc update.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@886 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 12:55:23 +00:00
b5c4f59ff0
added missing PP programs to "make links" [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@820 c92efa57-630b-4861-b058-cf58834340f0
2004-04-26 09:44:11 +00:00
3deee25b0d
2 Apr 2004 A new (experimental) feature is added to LDA+U method.
...
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
39de03c63f
cleanup in Makefiles
...
changed name of PWNC/pw.x to PWNC/pwnc.x [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@729 c92efa57-630b-4861-b058-cf58834340f0
2004-03-16 14:47:58 +00:00
ebb2da3665
added link to PWNC/pw.x [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@685 c92efa57-630b-4861-b058-cf58834340f0
2004-02-27 15:03:17 +00:00
1a1771fd43
directory for cp.x is called CPV, not CP [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@655 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 10:48:40 +00:00
f722945328
uffa...
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@653 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 10:19:54 +00:00
d52a7aa7eb
Makefile goes bananas (again) if some directories are missing
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@652 c92efa57-630b-4861-b058-cf58834340f0
2004-02-24 09:48:24 +00:00
626707d4ed
adapting to tkpwscf --> pwgui change
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@631 c92efa57-630b-4861-b058-cf58834340f0
2004-02-20 15:21:16 +00:00
f982fa31a4
1. adding tar-gui target
...
2. veryclean target: cleaning also the GUI
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@628 c92efa57-630b-4861-b058-cf58834340f0
2004-02-19 20:10:15 +00:00
9fd9192a92
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@623 c92efa57-630b-4861-b058-cf58834340f0
2004-02-19 13:01:41 +00:00
a65dd08da7
oops ... now it works
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@570 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 12:02:47 +00:00
cef94b54cf
Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@569 c92efa57-630b-4861-b058-cf58834340f0
2004-02-06 11:59:40 +00:00
6db3754d2e
More minor corrections
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@557 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 14:55:17 +00:00
a763e499d1
make tar was not working.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@556 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 14:12:23 +00:00
5c6bba2639
Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't)
...
Manual updated, example6/run_example modified to prevent SP4 weirdness
Empty workspace module removed. Misc cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@538 c92efa57-630b-4861-b058-cf58834340f0
2004-01-28 18:14:17 +00:00
9073d465fc
Cleanup (all => pwall and all_ => all).
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@523 c92efa57-630b-4861-b058-cf58834340f0
2004-01-26 13:56:17 +00:00
0a4a78e1f8
removed example*/results from tar [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@497 c92efa57-630b-4861-b058-cf58834340f0
2004-01-21 13:32:13 +00:00
8888f18b56
NEB files removed. Now they are contained in PW.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@459 c92efa57-630b-4861-b058-cf58834340f0
2003-12-17 15:21:25 +00:00
7c4f3cf840
Documentation updated to reflect merge of Gamma and k-point versions
...
variable filpun removed everywhere
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@454 c92efa57-630b-4861-b058-cf58834340f0
2003-12-11 11:10:03 +00:00
7649da5ee6
NEB at gamma (NEB/pwgneb.x) is now available.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@442 c92efa57-630b-4861-b058-cf58834340f0
2003-12-04 09:51:26 +00:00
ff247c327d
Cleanup [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 15:47:00 +00:00
4cf261a909
small cleanup [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@426 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 16:09:25 +00:00
fde53df610
added missing files to "make tar" [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@424 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 14:37:26 +00:00
d97c4cf175
fixed "make veryclean"
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@422 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 11:49:12 +00:00
456e732ad1
added "all_" target for compiling really everything, useful for testing
...
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@416 c92efa57-630b-4861-b058-cf58834340f0
2003-11-21 10:44:34 +00:00
3c7e4111d2
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@412 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 17:36:20 +00:00
78d8eb8bcd
NEB/make.dep no longer needed [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@411 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 17:05:24 +00:00
43a28dcaac
fixed bug in "make tar" [Gerardo]
...
CVS----------------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@409 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 16:55:51 +00:00
d00c75d10c
Reference to Makefile.neb removed. C.S.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@408 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 16:20:38 +00:00
946c662510
*** empty log message ***
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@407 c92efa57-630b-4861-b058-cf58834340f0
2003-11-20 13:28:10 +00:00
bce477442d
misc improvements in Makefile and configure.new [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@406 c92efa57-630b-4861-b058-cf58834340f0
2003-11-19 17:10:26 +00:00
17356543fc
A link was not created in bin/ for pwneb.x
...
Fixed. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@402 c92efa57-630b-4861-b058-cf58834340f0
2003-11-18 12:20:59 +00:00
192a2f2930
Added support for neb.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@401 c92efa57-630b-4861-b058-cf58834340f0
2003-11-18 10:04:48 +00:00
6eaa5ee520
remove config.log, config.status when "make veryclean" [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@393 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 14:18:33 +00:00
a3908418b6
added autoconf-based configure (file "configure.new") and related files
...
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@392 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 13:35:10 +00:00
baa6cf6e0b
modified "make tar" so that CVS directories are left out [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@391 c92efa57-630b-4861-b058-cf58834340f0
2003-11-13 11:40:18 +00:00
9c38e39f43
16 Oct 2003 US effective charges now available in the phonon code.
...
Contributed by Gernot Deinzer
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@333 c92efa57-630b-4861-b058-cf58834340f0
2003-10-16 14:39:25 +00:00
1d34b5c0a8
non collinear spin version of PW,
...
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.
use: cvs update -d
there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
2003-10-03 14:01:11 +00:00
7ef3661f8b
Modified files for complex band structure and conductance calculation.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@318 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 09:59:22 +00:00
d0706224d4
Version number centralized in Modules/version.f90, updated to 1.3.0
...
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
98c2527cd7
Check for the presence of bin directory
...
in order to avoid error messages
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@269 c92efa57-630b-4861-b058-cf58834340f0
2003-07-22 09:12:50 +00:00
545a48b5d2
Fixed recently introduced memory leak, some cleanup,
...
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
a8bbb6a06a
PW/startup.f90: longer character variable np needed
...
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
3a086b820c
Installation cleanup; fftw are compiled by default
...
All Makefiles updated for addition of Berry phase code
iargc, getenv, getarg preprocessed
Missing Blas/Lapack sources for pw added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@228 c92efa57-630b-4861-b058-cf58834340f0
2003-06-12 07:43:14 +00:00
ballabio