sbraccia
4a45541488
Fixed a bug in the wavefunctions extrapolation.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@481 c92efa57-630b-4861-b058-cf58834340f0
2004-01-13 14:49:17 +00:00
cavazzon
df489b96bf
NEB dynamics added to the FPMD code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@480 c92efa57-630b-4861-b058-cf58834340f0
2004-01-13 09:49:29 +00:00
ballabio
833d2f0d9a
fixed typo (0d.0 -> 0.d0) [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@479 c92efa57-630b-4861-b058-cf58834340f0
2004-01-13 08:47:50 +00:00
sbraccia
212c258dab
Uninitialized variable initialized in bfgs_module.
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BLAS wrappers (basic_algebla_routines) do not work properly on ibm: temporary disabled.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@478 c92efa57-630b-4861-b058-cf58834340f0
2004-01-12 12:05:17 +00:00
giannozz
16bd3a343b
Phonon did not work on 4-dim irreps
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@477 c92efa57-630b-4861-b058-cf58834340f0
2004-01-09 15:56:24 +00:00
ballabio
4b55d9ab80
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@476 c92efa57-630b-4861-b058-cf58834340f0
2004-01-09 14:27:01 +00:00
ballabio
134d05c618
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@475 c92efa57-630b-4861-b058-cf58834340f0
2004-01-09 11:31:26 +00:00
ballabio
c087aed954
Added support for ifort (Intel compiler 8) (not tested) [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@474 c92efa57-630b-4861-b058-cf58834340f0
2004-01-09 11:10:12 +00:00
sbraccia
5901d68183
Fixed a bug inserted in the last cleanup.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@473 c92efa57-630b-4861-b058-cf58834340f0
2004-01-09 10:57:23 +00:00
sbraccia
7da6c0ffb3
Cleanup. Minor bugs fixed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@472 c92efa57-630b-4861-b058-cf58834340f0
2004-01-09 10:20:00 +00:00
giannozz
406aa7eb33
DOS in parallel execution fixed (in part: pools not implemented)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@471 c92efa57-630b-4861-b058-cf58834340f0
2004-01-08 17:55:49 +00:00
cavazzon
586da59944
- spin components extraction for pw2wan
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@470 c92efa57-630b-4861-b058-cf58834340f0
2004-01-08 17:22:25 +00:00
sbraccia
eed2b77ebd
A bug in the computation of the error in a neb calculation has been fixed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@469 c92efa57-630b-4861-b058-cf58834340f0
2004-01-08 12:38:48 +00:00
cavazzon
bb4db10003
- FPMD prepared for NEB
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- variables in module pwcom/varie moved to Modules/control_flags
- module PW/format moved to Modules/format
- in module PW/supercell added workaround for AUTOMATIC variable and
AIX compilers
- PH Makefile added rbecmod.o
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@468 c92efa57-630b-4861-b058-cf58834340f0
2004-01-07 22:54:02 +00:00
giannozz
3eae140f76
More uninitialized variables have been initialized
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@467 c92efa57-630b-4861-b058-cf58834340f0
2004-01-06 16:53:55 +00:00
giannozz
183a01bc5e
Check on undefined variables, out-of-bound arrays
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Several implicit none re-added, pwcom modules split
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@466 c92efa57-630b-4861-b058-cf58834340f0
2004-01-06 10:53:30 +00:00
giannozz
5a8c4a05dc
Tabs removed (again)
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NEB/ removed from makedeps.sh
plotrho: added possibility to have contour lines of various type
A few undefined variables defined (again)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@465 c92efa57-630b-4861-b058-cf58834340f0
2004-01-05 18:11:01 +00:00
sbraccia
222b8df7cd
Files no longer needed have been removed and the Makefile updated.
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In the Gamma directory are now present only those files needed for a phonon
calculation at q=0 (phcg.x).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@464 c92efa57-630b-4861-b058-cf58834340f0
2004-01-05 09:31:59 +00:00
degironc
2447e3c622
29 Dec 2003 kpoint_grid:
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- Bug fixed. Array wk(:) was temporarily used beyond its
range and in some cases, with very large number of k-points,
the code dumped or gave totaly wrong numbers.
- Symmetry k-point reduction algorithm exploits now the
knowledge of the ordering of points in the list. It is
much faster, in particular for large grids (as those
needed for el-ph interaction for instance).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@463 c92efa57-630b-4861-b058-cf58834340f0
2003-12-29 11:39:02 +00:00
sbraccia
3a4d6e8d5c
Minor bugs in BFGS structural relaxation fixed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@462 c92efa57-630b-4861-b058-cf58834340f0
2003-12-18 13:39:53 +00:00
sbraccia
44ea99cbea
Cleanup of this module.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@461 c92efa57-630b-4861-b058-cf58834340f0
2003-12-17 17:15:34 +00:00
dalcorso
3a2322f423
Updated the call to v_xc. If uncommented the calculation of etxcc
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is now working again.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@460 c92efa57-630b-4861-b058-cf58834340f0
2003-12-17 15:38:44 +00:00
sbraccia
8888f18b56
NEB files removed. Now they are contained in PW.
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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
sbraccia
28520ee313
Sorry, erroneous commit.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@458 c92efa57-630b-4861-b058-cf58834340f0
2003-12-17 15:12:01 +00:00
sbraccia
8465dbcde9
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@457 c92efa57-630b-4861-b058-cf58834340f0
2003-12-17 15:07:52 +00:00
sbraccia
c690c6d228
The trick suggested by Francesco Antoniella ( input from file ) is now coded
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in iosys (input.f90).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@456 c92efa57-630b-4861-b058-cf58834340f0
2003-12-16 15:43:57 +00:00
giannozz
75d26e1992
Berry-phase bugs fixed (Oswaldo)
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Added trick by Francesco Antoniella to allow reading from file
CVr: ----------------------------------------------------------------------
CVr: ----------------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@455 c92efa57-630b-4861-b058-cf58834340f0
2003-12-16 08:31:23 +00:00
giannozz
7c4f3cf840
Documentation updated to reflect merge of Gamma and k-point versions
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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
sbraccia
2329f56973
D3, PP, PWCOND Makefiles adapted to the new PW routines.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@453 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 16:42:27 +00:00
sbraccia
7eabc732c3
PH and D3 adapted to the new PW routines.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@452 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 16:26:35 +00:00
sbraccia
d6ffd55039
Gamma adapted to the new PW routines.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@451 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 16:13:35 +00:00
sbraccia
99488607a6
Makefile for unified pw.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@450 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 15:11:06 +00:00
sbraccia
2f4d7baded
PW, Gamma and NEB are now unified.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@449 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 14:57:07 +00:00
sbraccia
ae61b66ca2
Againg a bug in c_mkdir (a string terminator was missing).
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This should be the final fix.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@448 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 13:53:29 +00:00
sbraccia
506600d510
Yet another bug in CI_scheme = 'manual' (neb code).
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Cleanup.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@446 c92efa57-630b-4861-b058-cf58834340f0
2003-12-09 08:16:59 +00:00
sbraccia
9bde3085bb
Several bugs fixed in neb (CI_scheme = 'manual') and in the way c_mkdir was called.
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Cleanup of bfgs_module.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@445 c92efa57-630b-4861-b058-cf58834340f0
2003-12-06 10:32:04 +00:00
sbraccia
f2b5db377d
Cleanup. Source code documentation improved.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@444 c92efa57-630b-4861-b058-cf58834340f0
2003-12-04 13:39:48 +00:00
giannozz
7fcd5e1a3c
NEB at gamma (NEB/pwgneb.x) is now available.
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Problem with starting_magnetization in NEB code fixed
Misc documentation updates
chdens : fixed XCRYSDENS output (Tone)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@443 c92efa57-630b-4861-b058-cf58834340f0
2003-12-04 11:41:08 +00:00
sbraccia
7649da5ee6
NEB at gamma (NEB/pwgneb.x) is now available.
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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
sbraccia
e219eeea88
General cleanup of pwneb code. Some unused features removed.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@441 c92efa57-630b-4861-b058-cf58834340f0
2003-12-03 10:29:12 +00:00
sbraccia
8f15acb3aa
Fixed a bug in parallel execution of a bfgs relaxation.
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Now pwneb.x executes example3 correctly also in parallel.
Removed a call to check() (in ions.f90) since it is no longer needed.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@440 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 16:54:52 +00:00
ballabio
ff247c327d
Cleanup [Gerardo]
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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
giannozz
fd6348978e
spin-polarized calculations: at least one value for
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starting_magnetization must be explicitly set in input
(fixed previously introduced bug).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@438 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 14:28:22 +00:00
sbraccia
c40b0f7092
Fixed a problem that prevents from compiling on sp4.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@437 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 14:22:16 +00:00
sbraccia
b5528ff616
Several bugs in the new BFGS implementation have been fixed.
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A linear scaling BFGS minimization algorithm has been implemented too.
The two test cases of example3 are optimized with a performance comparable to
the old BFGS, but in other systems where old BFGS fails the new implementation
has given good results. On the side of linear scaling algorithm much has still
to be done.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@436 c92efa57-630b-4861-b058-cf58834340f0
2003-12-01 10:39:02 +00:00
sbraccia
0675249830
Cleanup of the bfgs_module. The module basic_algebra_routines has been separated
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from bfgs stuff.
The new implementation of bfgs now seems to work reasonably good. It can be tested using
the pwneb.x program with exactly the same input file needed by pw.x for a bfgs relaxation.
pw.x still uses the old bfgs implementation (useful for comparison).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@435 c92efa57-630b-4861-b058-cf58834340f0
2003-11-28 17:41:44 +00:00
sbraccia
667fd18812
The inverse BFGS hessian is saved (prefix.hess) when convergence is achieved.
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It could be useful to have a very rough estimate of the force constants.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@434 c92efa57-630b-4861-b058-cf58834340f0
2003-11-27 15:31:36 +00:00
sbraccia
1603f66312
Again several bugs have been fixed. Note that the new bfgs scheme can start with
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a large conv_thr (~1.D-4,1.D-5), provided the upscale variable is setted in order to
have a final conv_thr strict enough (~1.D-8). This is due to the fact that no line
search is needed (the place where high accuracy in the forces is needed).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@433 c92efa57-630b-4861-b058-cf58834340f0
2003-11-26 17:22:24 +00:00
sbraccia
29e2121426
Other bugs fixed. Performance is slightly better than yesterday.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@432 c92efa57-630b-4861-b058-cf58834340f0
2003-11-26 09:44:49 +00:00
sbraccia
c0a675e6e2
Several bugs fixed. Nevertheless performance is still poor.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@431 c92efa57-630b-4861-b058-cf58834340f0
2003-11-25 18:19:16 +00:00