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234 Commits

Author SHA1 Message Date
giannozz b8c13f2a90 Minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@238 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-16 08:57:45 +00:00
giannozz 1cd87510e6 Spelling : "Informations" => "Information" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@237 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-13 16:55:38 +00:00
giannozz 83abfae425 Added PP for Berry phase test, removed Ga 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@236 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-13 13:14:03 +00:00
giannozz 8e51ff7379 In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@235 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-13 07:19:54 +00:00
cavazzon 7ab84cd1a0 bug fix, or most likely compiler bug workaround, 
for IBM xlf 8.1.0.3


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@234 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 21:32:44 +00:00
cavazzon 19d6d59207 fix for alpha platform and FFTW: 
SIZE( c ) substituted with ldc * nsl


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@233 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 16:46:56 +00:00
giannozz 6dc987f2fe Yet another line continuation problem in bp_c_phase.f90 (with ifc) 
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 11:23:17 +00:00
cavazzon 004396bb4a there was a comma at the end 
of a format string and the alpha compiler complained about that


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@231 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 10:03:04 +00:00
cavazzon 55bca2f76e Compilation on SGI: 
in fft_scalar.f90 there wasn't all proper #ifdef
 bc_c_phase.f900 : when continuing a string on a new line an "&"
  character should be added on the new line too!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@230 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 08:56:47 +00:00
cavazzon 7015d67784 merging: new module recvec.f90 will be used by all code 
to store reciprocal vectors  dimensions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@229 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-12 08:23:01 +00:00
giannozz 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
dieguez ace7d094f4 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@227 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-11 20:47:57 +00:00
dieguez d6193c5491 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@226 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-11 20:07:53 +00:00
cavazzon a85db0682b More merging: modules energies and control_flags of FPMD and CPV 
merged and moved to Modules
Basic modules descriptors and parallel_types moved from FPMD to Modules


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@225 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-09 21:27:20 +00:00
giannozz 1d7e5f79e5 Misc minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@224 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-03 12:44:03 +00:00
cavazzon daad304857 - Cleanup 
- similar subroutines and variables merged together


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@223 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-02 20:55:14 +00:00
degironc 6eabd7d44a TODO list updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@222 c92efa57-630b-4861-b058-cf58834340f0
 2003-06-01 15:31:31 +00:00
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
giannozz d924a7458f Bug in diropn: tmp file name too short 
startup: more general mechanism too catch npool
(both contributed by Serguei Patchkovskii)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@220 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 09:19:18 +00:00
giannozz a48e8a85ec Minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@219 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-28 14:53:30 +00:00
cavazzon d6d6eef8a0 - common subroutine sph_bes linked to the CP in place 
of bess
- FPMD clean up and some performance issues


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@218 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-26 22:02:26 +00:00
cavazzon a5d1d4085f bug fix in serial transpose (used by FPMD) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@217 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-24 16:56:48 +00:00
cavazzon f56b9ef4d0 - also FPMD now is linked to the 
same fft scalar drivers as CPV and PWSCF


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@216 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-23 09:39:48 +00:00
giannozz aef2705d46 Davidson modified to use less memory in non-US calculations 
(involves changes in several routines)
Option "nooverlap" for Davidson removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@215 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-22 10:18:38 +00:00
giannozz c511ef1c70 CP: some cleanup for occupancy and empty state calculation 
PW:  some cleanup in c_bands, timing, documentation
     removed obsolete "scf in/out correction"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@214 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 17:46:44 +00:00
fabris f6b268f0ce Small changes for RMM-DIIS diagonalization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@213 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 09:26:15 +00:00
fabris 9db596b275 Very preliminary subroutine for band-by-band RMM-DIIS diagonalization. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@212 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-19 09:25:09 +00:00
giannozz 8f7900d5c9 CP bug: namelist &ions must be read in all cases 
Write charge density (if required) only at last step
Documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@211 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-14 16:09:14 +00:00
giannozz 02042117e2 postprocessing cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@210 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-14 11:48:50 +00:00
giannozz d37805e40d Doc for postprocessing in a single location 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@209 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-13 07:39:25 +00:00
giannozz e6eb7c8cb7 MKL problem fixed (maybe) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@208 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-12 12:31:34 +00:00
giannozz fd05769db2 oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@207 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-08 17:02:26 +00:00
giannozz b493bc2f91 PP/chdens.f90 rewritten, different input 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@206 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-08 15:59:00 +00:00
dalcorso 1c3a4736e8 Corretto bug nel caso parallelo. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@205 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-07 13:05:07 +00:00
dalcorso bffac2f32b Il nome dei files aperti da questa routine fildrho//ipol coincideva con 
quelli aperti in openfilq in una macchina parallela se outdir non e' settato.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@204 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-07 09:41:27 +00:00
giannozz 5772acd872 Some cleanup in ggen, __OLD_GGEN stuff removed, 
same code (almost) for PW and Gamma versions
version number updated,  manual updated
Lahey installation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@203 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-05 16:10:51 +00:00
cavazzon 7ec278895a bug fix, sticks and serial Gamma code. The do_fft_x and do_fft_y 
vectors was built only from half of G-space.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@201 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-03 15:10:42 +00:00
cavazzon 90d14d64ca isign convention set as in PW and CPV 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@200 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-03 09:48:45 +00:00
giannozz a36e51ecb6 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@199 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-02 15:35:35 +00:00
giannozz 2970fd4810 Makefiles updated, Gamma updated, misc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@198 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-02 13:23:14 +00:00
cavazzon 07c97593b8 - cleanup 
- serial code sticks enabled with fftw to (then we should check when
  it is worth to use them, in most cases seems convenient)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@197 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-01 22:47:53 +00:00
giannozz ad12101094 removed -qnosave (problem in compilation) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@196 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-30 08:42:07 +00:00
giannozz 5cf316c1c8 Misspell: nrx2 => nrx3 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@195 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 14:16:29 +00:00
degironc 92070bf269 more cleanup, mainly in PH dir 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@194 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 11:20:28 +00:00
cavazzon 236a0a42f3 tools fft linked to the module fft_scalar.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@193 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 10:09:51 +00:00
cavazzon a83d2ad31a bug fix, number of sticks of the dense grid used also for smooth one 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@192 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-29 09:42:50 +00:00
degironc d13dd8a575 temporary fix: avoid calls to cfts_3; NOPENCILS is defined if not __PARA 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@191 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 10:56:10 +00:00
degironc f8942ee77f small fix: cfts_3 compiles also when __AIX and __SX4 are not defined. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@190 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 08:14:22 +00:00
cavazzon 23aec87a2f - more performance issues 
- ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH
  now startup is called both for serial and parallel codes.
- cfts_3 included in fft_scalar ( tested for __AIX )
- module pencils in serial executions is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@189 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-28 07:23:04 +00:00
giannozz 417c54df9f More FFT restructuring (CC). Updates to manual. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@188 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-25 08:36:45 +00:00