scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
473 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

473 Commits

Author SHA1 Message Date
cavazzon df489b96bf NEB dynamics added to the FPMD code 
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] 
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. 
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 
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 *** 
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 *** 
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] 
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. 
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. 
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) 
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 
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. 
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 
- 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 
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 
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) 
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. 
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: 
- 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. 
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. 
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 
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. 
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. 
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 *** 
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 
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) 
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 
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. 
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. 
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. 
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. 
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. 
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). 
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). 
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. 
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. 
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. 
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. 
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. 
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. 
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] 
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 
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. 
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. 
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 
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. 
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 
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. 
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. 
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
sbraccia bf94d608c6 A module containing a new implementation of the BFGS minimization scheme has been 
added in Module. (see references in the code)
At present it is used in the pwneb code only (see routine NEB/move_ions).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@430 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-24 15:35:36 +00:00