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491 Commits

Author SHA1 Message Date
ballabio 59d48dd531 workarounds for g95 bug [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1395 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-25 15:26:30 +00:00
sbraccia 0ae160e950 Small changes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1386 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 17:06:52 +00:00
dalcorso 9669d98900 newd.f90 in the PWNC moved to PW. The merging was already done. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1380 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-14 11:06:32 +00:00
sbraccia dddea80703 Fixed an error in the output style. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1377 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-13 17:23:01 +00:00
sbraccia b7de8000f1 Small modifications of the output format. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1376 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-13 16:26:48 +00:00
sbraccia 3fd1e87edd Several improvements of the string dynamics. 
Added a use_multistep input variable that allows fourier modes to be gradually included.
Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space.
In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE..
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1373 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-13 08:18:15 +00:00
moscac d8a89a8b80 BUG FIXED in NON COLLINEAR case: in non collinear case the inversion symmetry 
is not always present because of the presence of magnetic field in the
Hamiltonian. So in case of nosym the generation of points in -K
(recipr. space) must not be excluded.
Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1371 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-11 13:46:01 +00:00
profeta 68cdda8d72 Add input array rc in efg.x to specify the radius of the augmentation region 
Add two variable in atomwfc%label : rc and nrc for the augmentation radius and
its indice in r() array
Correct a Bug when an atom has no non-local part in init_paw_1
(forgot to commit)
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1370 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-10 16:22:05 +00:00
degironc f4328698f0 07 Oct 2004 - a new utility virtual.x has been added to upftools 
that can combine two pseudopotentials in UPF format to
             produce a third one (in the same format) for the virtual
             atom Vvirt = x * V1 + (1-x) V2 . For the time being it
             has only limited functionality as the two pseudos need
             to be defined on the same radial grid. (SdG)
             - a new utility initial_state.x has been added to PP that
             can computed the core level shift in the initial state
             approximation... in practice the first order derivative of
             the total energy with respect to DeltaV=V(excited)-V(GS).
             It is the analogue (via Janak theorem) of the core eigenvalue
             in the pseudopotential framework where the core electrons
             do not exist.
             In the present status it require both V(excited) and V(GS)
             to be defined in the preceeding SCF calculation.  (SdG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-07 13:31:54 +00:00
sbraccia 057ead1393 Fixed the problem spotted by Jose C. Conesa (PW forum). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1365 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-01 15:55:25 +00:00
sbraccia 6631211a33 REAL replaced by DBLE to avoid any problem with the pgi compiler. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1358 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:46:18 +00:00
giannozz e6421f0da1 SUN => __SUN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1357 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-28 10:07:54 +00:00
sbraccia 7c27ab9dbb Variable nrx2 was not declared (bug inserted in my last commit). C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1350 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 16:26:33 +00:00
sbraccia c9025872af Added a serial fft driver for FFTW needed by parallel PWCOND. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1349 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 16:07:18 +00:00
sbraccia dedeb139ee XLF workarounds no longer needed (the bug in the compiler has been fixed). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1348 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 16:02:17 +00:00
sbraccia 48343531bd Fixed a bug in get_new_image spotted by Axel Kohlmeyer. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1346 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 14:49:26 +00:00
sbraccia dfac0d6c83 References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts. 
Old parallel variables me and mypool have been replaced by me_pool ( = ( me - 1 ) ) and my_pool_id ( = ( mypool - 1) ), defined in mp_global.
The old combination ( me == 1 .AND. mypool == 1 ) used in the I/O should be replaced by the logical variable ionode.
All parallel variables (communicators included) are properly defined in the serial case too, so that "#ifdef __PARA" is not
needed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1338 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 09:11:56 +00:00
giannozz 06493d3739 More Alpha compilation warnings 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1336 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-27 08:26:37 +00:00
sbraccia 6bee9bc30d Fixed a bug in a check perfomed when occupations are read from input. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1326 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 11:02:54 +00:00
giannozz 935473389d Bad check with fixed occupations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1325 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-20 10:51:04 +00:00
sbraccia 5cbaab87d3 Other small fix. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1306 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-17 06:35:36 +00:00
sbraccia e56014f122 Other minor changes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1304 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-17 06:03:02 +00:00
sbraccia ece3b573f0 Minor changes. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1303 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-16 17:17:53 +00:00
sbraccia 40067ec52d Other small modifications in the inequivalent points generation. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1294 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 15:30:27 +00:00
sbraccia f50f901233 path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each 
image (needed for post-processing). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1290 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 12:35:54 +00:00
giannozz 5ba453a834 Berry Phase in parallel works only along z 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1289 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 12:07:57 +00:00
sbraccia 9b95a37561 Setup: inequivalent k-points not generated only in berry or band-structure calculations. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1288 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-15 12:06:19 +00:00
sbraccia ad29eabc42 Allocation of evc when starting from atomic wavefunctions modified so that evc contain only the real 
number bands and not all the atomic wfcs (they can be much more than the number of bands).
setup.f90 for collinear and noncollinear case unified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1282 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-14 15:25:27 +00:00
sbraccia fd492347aa Small bug-fix and general clean-up of the code. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1267 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 13:36:39 +00:00
giannozz 0b69727134 Small output format change requested by Tone 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1264 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-13 12:16:13 +00:00
sbraccia f38556e04b File diis_module splitted in three separate files, each containing a module with the same name. 
Fixed some severe bugs.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1248 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-07 15:06:58 +00:00
sbraccia 7976b25ce8 Fixed a bug in constrained dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1225 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-03 11:28:51 +00:00
ballabio 10f3300bf8 oops... [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1219 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:46:55 +00:00
ballabio 7bece4b4eb cleanup and some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:07:31 +00:00
dalcorso 9378651e7c Bug fix: The dipole correction was not working with a 
non-tetragonal cell. (Contributed by N. Bonini).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1211 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 14:01:57 +00:00
sbraccia f80a54904f Some compilers complain for double colon after EXTERNAL. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1183 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-27 08:29:48 +00:00
sbraccia 6b5f2bd3c8 Fixed some errors in constrained dynamics. 
"Fixed atoms" and explicit constraints are now compatible when they do not involve the same atoms.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1168 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-25 08:23:30 +00:00
sbraccia d111847365 The wrong unit was flushed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1153 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 08:41:36 +00:00
sbraccia 35889dacc2 "#include "f_defs.h"" was missing. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1152 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 07:13:30 +00:00
sbraccia 30f8c1fea0 Fixed several bugs in the routines for "path-optimization": 
"reset_vel" input variable was read but not used
parallelization on images was not properly working
clueanup in the way ATOMIC_POSITIONS card is read.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1151 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-23 06:51:19 +00:00
sbraccia ee011f3431 Removed tabulators. (CS) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1136 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-19 16:44:57 +00:00
sbraccia 2b357e927b DIIS: fixed some bugs in the diis procedure. Performance issue still to be addressed. 
Davidson: minor cleanup
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1133 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-19 16:22:51 +00:00
sbraccia 25321ff763 Fixed a compilation problem (PWNC). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1126 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 16:53:59 +00:00
sbraccia 71f59fbcb2 NEB code reorganization. All the routines involved in "path" optimization 
are grouped into modules starting with "path_". The output has been slightly
restyled. In the pwscf code (only) has been implemented a version of the string
method (calculation='smd') in which the path is represented in Fourier components
and the optimization procedure is done on these components (still to be
optimized, but working).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1119 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 15:53:01 +00:00
giannozz 9f8b059499 'dispersions' no longer used 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1116 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 10:45:56 +00:00
sbraccia df6f3c15aa The fix for the problem "PBE on hydrogen atom" (see commit 10-05-2004) has been moved from gradcorr.f90 
to lsda_functionals.f90 so that both the pwscf and the atomic code share the same fix.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1111 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-16 09:34:09 +00:00
degironc 197c002890 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1110 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-16 09:27:08 +00:00
giannozz d7807c11eb g95 fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1108 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-12 15:48:32 +00:00
sbraccia ec1d92e838 Workaround for a bug of the PGI compiler (5.1-5). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1100 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-27 08:47:08 +00:00
sbraccia 7c7c95035e Removed input variable VEC_scheme (no longer used). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1089 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-21 08:02:46 +00:00