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668 Commits

Author SHA1 Message Date
kkudin 8b44e68c26 Added an option to the CP output routine to print out various files with 
atomic labels and also to print out *.pos file as XYZ
 The option is off by default, but can be enabled with nice_output_files=.true.
in print_out.f90 source.

 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2919 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-16 03:41:21 +00:00
kkudin 34cadc4c60 Added a comment line to the xml_io_base.f90 to make it easy to get back 
the earlier RESTARTXX name for the directory.

 Also, added a logical parameter "write_charge_density" to cp_restart.f90
Setting it to "false" gets rid of the "charge-density.xml" file. Perhaps,
this could become an input parameter at some point.

 As a side comment, running never ending CP dynamics is a bit different
from PW calculations which will finish at some point. Thus saving as little
stuff as possible is highly desirable (with options to save more).

 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2918 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-16 01:58:44 +00:00
giannozz 4bcb74d408 - combined index instead of two symmetric indices for array dqrad 
- the logic of the combined index for US PP is now the same everywhere
  (i.e in PW, CP, and in the pseudopotential format):
     do iv=1,N
        do jv=iv,N
           ijv=jv*(jv-1)/2+iv
  (in PW the indices are called nb, mb). In order to get ijv from (iv,jv):
     if (iv > jv) then
         ijv=iv*(iv-1)/2+jv
     else
         ijv=jv*(jv-1)/2+iv
     end if
- the above change also fixes a serious bug affecting Vanderbilt US PP
  in UPF format (only half of the qfcoef array was present, but not the
  good half)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2916 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-15 11:23:03 +00:00
sbraccia 48bf8b2f36 Fixed a bug in the restart file for meta-dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2910 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-13 16:57:58 +00:00
sbraccia 3e094fa823 Removed debug printout. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2908 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-13 16:36:20 +00:00
sbraccia 78d1d7ecb7 Bug fix in the BFGS algorithm: the code doesn't loop indefinitely anymore when 
trust_radius gets shorter than the minimum (it simply stops with an error
message).
Default value for trust_radius_min reduced to 1.D-4 bohr.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2904 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 22:35:47 +00:00
sbraccia ef651ea048 Added the possibility of performing over-damped Langevin dynamics (PW only). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2903 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-10 22:31:18 +00:00
giannozz d7cf55b9dd Changes for Nec-SX6 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2897 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 13:20:32 +00:00
cavazzon 69dcecd8cf - adding Task Groups fft driver (Blue Gene) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2893 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-09 09:57:03 +00:00
cavazzon 7fc4adf5f7 - oops, syntax error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2890 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 16:29:54 +00:00
cavazzon fb2757232a - removed circular dependency between fft_base and task_groups 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2889 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 16:28:36 +00:00
giannozz 4eb458269c - added check on end-of-file when reading atomic data 
- fix for alpha compilation in wave_base


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2885 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 10:08:58 +00:00
cavazzon 354f2f7b4e - task_group was not compiling in scalar build 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2883 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 09:21:16 +00:00
cavazzon 249aaccce6 - more Blue Geen stuff, task groups initialization subroutine. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2882 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 09:03:27 +00:00
sbraccia 1e86d9fef7 Cleanup of unused variables. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2881 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 04:00:02 +00:00
sbraccia 9e122fce5c Fixed a small bug in the bfgs algorithm: the memory of the last successeful 
was lost lost in the case of a history reset.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2880 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 02:04:08 +00:00
giannozz 952cccc8ce oops...RRKJ3 format was not working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2878 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 17:22:55 +00:00
giannozz d245ae9abb functions scan_begin, scan_end must be public 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2875 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 14:00:10 +00:00
giannozz dda5f85506 More USPP cleanup (or maybe mess-up) and memory reduction 
Only CP compiles right now, the rest is coming soon


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2872 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-07 13:26:52 +00:00
giannozz f9143583a4 More pseudopotential cleanup - unexpected side effects are possible 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2870 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-06 13:31:27 +00:00
giannozz 5a1b63a5d1 Routines for old Vanderbilt format merged - some details still to be fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2869 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-06 11:12:48 +00:00
giannozz aa7aa03999 - memory usage of arrays qradb, dqrad reduced whenever the maximum number 
of beta functions is smaller than the fixed maimum nbrx
- routines for herman-skillman integration moved together to other
  integration routines in flib/ . We should one day decide which one of
  these routines should be used: they all do basically the same thing
- routine reading ultrasoft PP in the old Vanderbilt format moved to
  Modules/. More USPP cleanup coming soon.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2868 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-06 10:39:38 +00:00
cavazzon c7bd96d697 - changes needed for blue gene porting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2867 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-05 23:02:36 +00:00
giannozz e2946207d9 Added variable "nbetam": maximum number of beta functions actually needed. 
Should replace "nbrx" in the dimensioning of variables whenever possible
(i.e. except arrays read from PP files) to save memory.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2863 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-03 14:14:47 +00:00
sbraccia f51e3403c1 oops ... C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2860 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-01 20:10:59 +00:00
sbraccia da14a044fe Cleanup of NEB related stuff: unused variables and algorithms have been 
removed. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2858 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-01 19:57:03 +00:00
sbraccia 5eee750bb7 Fixed several bugs in the code used to compute free-energy barriers (for both 
CP and PW). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2855 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-27 20:06:23 +00:00
cavazzon 2bebd0198c - Box grid data layout descriptor used in fft high level driver 
- fix in smdinit for Box grid descriptor


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2849 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-23 22:10:40 +00:00
giannozz 9edf7ca2a4 Parallel fft on boxes with FFTW3 was not properly done 
Now it seems to work but the Cu example in example 1 crashes
for no apparent good reason in parallel


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2847 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-23 13:07:26 +00:00
giannozz 38007b9f62 Support for FFT v.3 added (for good this time) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2845 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-22 17:38:10 +00:00
giannozz 2b6d3b0c5d More fft cleanup (including compilation errors in untested cases) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2844 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-21 22:25:31 +00:00
giannozz 0c5d50105e Removed obsolete Fujitsu ffts, added fftw v.3, without serial sticks and 
parallelized boxes. No warranty it will work: I would be surprised if it did


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2842 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-21 16:12:36 +00:00
cavazzon 0cbd417269 - charge density is now read and written in CP/FPMD trough xml subroutine 
- CP/FPMD post processing updated, charge and states written in xsf/grd format
- CP rhoofr moved to file chargedensity.f90
- merged from_scratch subroutine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2839 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-19 23:29:28 +00:00
giannozz f22bfd34c2 oops, first compile, then commit ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2835 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-17 11:14:12 +00:00
giannozz 7250e6c371 Only the processor that creates the restart directory should check 
if it is writable (suggested by Matteo Cococcioni)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2834 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-17 11:10:17 +00:00
cavazzon ce6a4f3316 - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) 
made interchangeable (see Module/fft_base and CPV/fftdrv for more detail)
- obsolete files removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2832 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-16 22:39:29 +00:00
giannozz 9f8bf5d304 Some more FFT cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2829 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-16 16:45:19 +00:00
giannozz 4ecfe7f280 All machine-dependent 3d FFTs moved to module fft_scalar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2827 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-16 13:22:19 +00:00
giannozz d22a7739f5 - NEC FFT added to fft_scalar: no idea whether it works! 
- a few comments updated, some cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2822 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-15 17:10:14 +00:00
giannozz a2954e1512 SUN FFT's merged into fft_scalar - no more cft_1 and cft_2. 
In fft_scalar the convention for the sign of the transform
is now the most common one, and not the essl one. Comments
updated to reflect this and other changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2820 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-15 11:03:48 +00:00
giannozz 25c8091e52 - workaround for mips compiler bug 
- changed default for Wannier as suggested by Manu


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2809 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-14 14:15:28 +00:00
cavazzon f360a61a52 - fft drivers reorganization, elimination of redundant subroutines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2807 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-14 10:23:58 +00:00
degironc 5298324b44 EXX: improved treatrmet of q+G=0 term 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2789 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-08 15:46:21 +00:00
cavazzon 667717d15c - bug fix, exchanging data in cdiagonalize 
- diagonalize now accept leading dimensions


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2776 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-07 13:48:29 +00:00
cavazzon 79df35d971 - cdiagonalize updated to work with arrays with a leading 
dimension different from "n"
- copy of h and v in cdiagh eliminated
- some other clean ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2771 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-05 17:25:03 +00:00
sbraccia 35a0bfed6f Some cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2770 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-04 18:48:38 +00:00
cavazzon da4450417d - module random_numbers moved from flib to Modules to avoid 
circular dependency. All general purpouse modules should go in
  directory Modules!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2769 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-04 14:06:28 +00:00
sbraccia 3958d9b912 Davidson with parallel subspace diagonalization implemented. At startup the code automatically 
checks whether or not it is convenient to use the parallel diagonalizer reporting the result.
The output is still verbose to facilitate the identification of bugs.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2767 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-03 20:20:55 +00:00
sbraccia 1f1ef300b9 Added control variables used by parallel davidson. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2763 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-03 17:29:54 +00:00
giannozz 31280c8de5 - fix for serial compilation (MPI_COMM_WORLD not known) 
- removed forgotten test print
- parallel_include: SHMEM => __SHMEM


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2760 c92efa57-630b-4861-b058-cf58834340f0
 2006-02-03 09:28:55 +00:00