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294 Commits

Author SHA1 Message Date
degironc ac7906dc29 - makefile update after yesterday changes 
- variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals
- duplicated subroutines in upftools/nclib.f90 removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2095 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-09 07:34:23 +00:00
giannozz abe6c16f6b More cleanup of the dipole/MAakovPayne stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2090 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-05 08:25:46 +00:00
giannozz f4f9c60bd0 Updated Makefile with better dependencies (AK) 
Dipole/Makov-Payne calculation: first major cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2087 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 16:57:37 +00:00
giannozz b0671a33aa Calculation of polarisation moved from chdens into postproc 
Warning message added. Input for chdens simplified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2080 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 15:16:44 +00:00
giannozz 5975a418df Reduce number of (in-)significant figures 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2068 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 09:31:23 +00:00
giannozz e9bf912bcf write cpu time in a form that can be easily parsed out 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2052 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 09:03:28 +00:00
giannozz 0144a6fb21 Cleanup: dipole calculation extracted from chdens and put into a 
separate file. Note that :
- both executables are still untested
- no example is available for dipole calculation
- more cleanup is coming, at the end of which the GUI will have to be updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2043 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-25 16:03:47 +00:00
giannozz f6714b0757 Elf + Ultrasoft: avoid error with negative charge 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2035 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-19 12:43:31 +00:00
sbraccia a066a10dc8 Fixed dependencies from metagga. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2029 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 13:21:32 +00:00
giannozz b074a0f13d g95 doesn't like any longer iargc to be defined external 
Filenames from command line read in a single routine (get_file)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1974 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 10:08:02 +00:00
degironc 285119fa34 seqopn.f90 and diropn.f90 modified in such a way that the name of 
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)

All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.

stefano

PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-17 13:27:38 +00:00
giannozz acc9136f3c New routine input_from_file called everywhere 
Untested changes to ELF for the case US + double grid
(the kinetic energy density is still incorrect but less than before)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1947 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 07:34:11 +00:00
dalcorso adea6948fa dos.f90 updated. It should now work also in the non collinear case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1936 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 11:21:07 +00:00
giannozz 1045299ff0 Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1929 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-02 20:06:41 +00:00
giannozz 8ccf1f9774 ELF + Gamma implemented 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1893 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 17:03:14 +00:00
degironc a82b80548a Experimental version with some (incomplete and probably wrong) exact 
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****

Stefano and Antonio


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 12:25:25 +00:00
cavazzon 7c76ae48c1 - fix for fpmd2upf.f90, it did not compile 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1882 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 11:09:42 +00:00
ballabio fcc1f4d437 end module --> end module name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1875 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:24:56 +00:00
ballabio d214f05b60 last end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1874 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:02:51 +00:00
ballabio 58e011d62d end --> end program [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1870 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-17 17:20:29 +00:00
ballabio 69c501c5f2 more end --> end subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 15:19:08 +00:00
sbraccia 33156ffb70 Removed unnecessary dependencies and fixed a bug spotted by Axel Kohlmeyer. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1835 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-27 21:56:55 +00:00
giannozz def35656c0 Some cleanup (delta_e does only what is useful and where it is useful) 
minor fixes here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1815 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-19 14:18:34 +00:00
sbraccia 71ff0f5039 cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1808 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:17:35 +00:00
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +00:00
degironc a07253c23e noncolin variable was not properly included 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1794 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 10:43:25 +00:00
dalcorso d5d8d3a902 These programs do not support the noncollinear version yet. Added a 
check for this case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1792 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 09:31:59 +00:00
cavazzon f0f2c87692 - pw_export now exports also crystal symmetries (from A. Ferretti) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1779 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-07 11:05:35 +00:00
giannozz 5d892e6757 Bad check on lmax_wfc > 3 fixed (courtesy of Andrea Ferretti) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1778 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-31 17:36:51 +00:00
sbraccia e29f425ea9 Added missing dependencies and removed those unnecessary. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1774 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 16:08:40 +00:00
dalcorso 44fa24b7a5 Bug fix: plot_num=12 was not working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1772 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 15:44:17 +00:00
dalcorso 6b91568ab1 V_of_rho and v_of_rho_nc merged. 
Constraints on the magnetization moved to the routine add_bfield.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1766 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 09:05:42 +00:00
giannozz c627b6ed03 obsolete variable 'ipp' describing the type of PP replaced by more 
self-explanatory (maybe) variables, mostly already there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1764 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-27 20:05:06 +00:00
dalcorso 1f933400db Small bug fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1746 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 16:32:45 +00:00
dalcorso f876c90b57 Small bug fix: The number of k points was not written correctly in some cases. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1744 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 15:41:55 +00:00
cavazzon 2745921618 - iotk_multitype_complex splitted into two files, to workaround 
xlf simbols stack problem
- iotk definition for ia64 platforms


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1735 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-22 17:16:03 +00:00
giannozz 94d6a5c291 Added copyright notice where missing (please check) 
Modified copyright notice to make it compatible with script
"check_license"
efg: added missing broadcast of a variable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1729 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 13:43:38 +00:00
giannozz 25bd3b6f29 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1728 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 13:05:27 +00:00
cavazzon 4155005254 - fix of a missing dependency of pw_export with iotk 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1724 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 11:25:35 +00:00
cavazzon 908e1f314e - a dependency from module timestep.o was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1713 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 15:48:01 +00:00
cavazzon bd437a16d3 - Nose' chain from K.Kudin added to CVS 
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
  workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 14:35:47 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00
cavazzon 878a9ebece - more cpv/fpmd merging 
- FFT grid (nr1,nr2,nr3 nr1s,nr2s,nr3s) now can be specified in the
  input


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1671 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 10:03:55 +00:00
fratesi 97b638b3c4 variable "filpdos" was not read in the namelist as specified in the 
documentation.
G.F.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1654 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-22 14:44:25 +00:00
degironc d9a0d67234 small error in l-projectet atomic-charge print-out fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1610 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 16:50:08 +00:00
cavazzon cfc3aa9fcc - lighter and more robust iotk modules 
- new pw_export


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1588 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 16:24:33 +00:00
giannozz 4c1935ba94 Error in documentation for Fermi smearing fixed: -99, not 99 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1580 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 18:15:10 +00:00
cavazzon 2047ff6986 - more CP90/FPMD merging 
- fix in the FPMD xc functionals wrapper


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1575 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 10:15:04 +00:00
cavazzon 1733abe068 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 
- some subroutine shortened and simplyfied to make compilation easy


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1559 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:53:46 +00:00
giannozz f6c7dd48e0 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1545 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 12:57:41 +00:00