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8418 Commits

Author SHA1 Message Date
giannozz f2c634775c The -ndiag 1 or -northo 1 command-line option is no longer ignored by 
ScaLAPACK. If you want the ScaLAPACK default (nproc/2), do not specify 
-ndiag or -northo . Untested!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8885 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-13 10:55:43 +00:00
sbinnie 1d265cdfcb Bug fix for exx_grid_convert. nproc, ionode_id etc. inconsistent with intra_pool_bgrp communicator. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8884 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-13 10:20:10 +00:00
marsamos 6d6da78a9f wrong comm in read_wfc. same issue as for write_wfc. 
reported by S. Binnie



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8883 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-12 12:41:27 +00:00
dceresoli 6300a19bb7 Use of -D__BANDS is not needed anymore in PW. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8882 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-12 10:04:27 +00:00
dceresoli 5cbd81c7c4 Deleted print* 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8879 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-11 12:36:07 +00:00
dceresoli 9fb293bc1f Fixed restart with band groups. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8878 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-11 12:35:32 +00:00
giannozz ca2a69bfcd More minor updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8875 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 20:31:14 +00:00
giannozz 76e6f5b4c1 Updated info 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8872 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 17:51:06 +00:00
giannozz e41bd51487 Should have read what I wrote befaore commiting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8871 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 17:25:18 +00:00
giannozz d4bb38d80b Added remark on Debian distribution 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8870 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 17:24:26 +00:00
marsamos c06cecc44b wrong comm in write_wfc that was giving some problems with wf_collect. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8869 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 14:28:20 +00:00
marsamos 0cc8c9700b ecutfock was in electrons and system namelist, now changed to system namelist 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8868 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-10 12:38:48 +00:00
giannozz d155d82d66 ldisp=.true. and trans=.false. yield a rather obscure error message. Forced 
trans to be .true. in ldisp is .true.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8864 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-07 07:52:54 +00:00
dalcorso 9373fed341 The uspp1-coulomb test was crashing on my PC due to some unitialized 
variables with pure coulomb PPs.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8863 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-06 17:02:43 +00:00
dalcorso fdedfa7815 Spelling error. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8862 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-06 14:58:06 +00:00
dalcorso 1abc8ee569 Non-collinear, non-colinear --> noncollinear everywhere. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8861 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-06 14:56:34 +00:00
dalcorso 971a35faf9 Small corrections to the dipole example script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8860 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-06 13:48:46 +00:00
marsamos ac7950771a quick and dirty solution to allocation/deallocation of oatwfc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8859 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 20:04:45 +00:00
giannozz a4837f7be2 Addition to acknowledgments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8858 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 15:28:24 +00:00
dalcorso c8613935d4 Small correction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8857 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 15:03:33 +00:00
kokalj 95da76492e typo correction 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8854 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 12:32:47 +00:00
marsamos c8efa7fc89 exx, domag in spin_orb module? 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8853 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 12:26:43 +00:00
dalcorso ebe1271682 exx in the noncollinear/spin-orbit case (Very experimental version). 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8852 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-05 08:45:21 +00:00
marsamos f5f506651f update make.depend 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8851 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-04 12:35:19 +00:00
dalcorso 5867aa6df4 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8850 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-04 09:25:34 +00:00
giannozz 7b65a686ca vwd=>vdw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8846 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 16:43:54 +00:00
giannozz d3bd78ab42 vwd=>vdw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8845 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 16:43:22 +00:00
giannozz 7fbef6d097 Misspelling "vdw" doesn't look like a great idea 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8844 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 16:42:07 +00:00
giannozz 4ef5040f97 Better tests 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8843 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 16:37:22 +00:00
dalcorso c276bdab46 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8842 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 12:24:01 +00:00
giannozz 30e4aa5aff Error with NLCC+EXX replaced with a warning 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8841 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 11:33:12 +00:00
dalcorso 2f74b3dfcd Bug fix: exx was not working any more in the serial case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8840 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 09:30:00 +00:00
paulatto f3fb5d275a typo in format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8839 c92efa57-630b-4861-b058-cf58834340f0
 2012-04-02 08:51:23 +00:00
paulatto 688b167966 Bugfix: repeated calls to gk_sort did call problems during vc-relax causing a "array gk out of bounds" error. Only triggered in PAW when the cell size is increasing. Please see hinit0.f90 for details 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8832 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-31 13:45:57 +00:00
giannozz 2ae104307e Various bad formats (courtesy of Bahadir Altintas) - no warranty it works 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8831 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-30 20:48:40 +00:00
paulatto a8da87a87e cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8828 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-27 11:43:22 +00:00
paulatto f5ef44cc4b Removed initialization for compatibility with gfortran 5 bug. Initialization is done in phq_readin anyway 
LP



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8827 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-27 10:13:25 +00:00
dalcorso d8276520a3 Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8818 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-23 17:55:32 +00:00
dalcorso d41252a85d Missing file from previous commit. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8817 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-23 17:34:07 +00:00
dalcorso 8592ef56c4 In the GGA + noncollinear + domag case rhoup and rhodw are chosen with a 
logic slightly different than before. This option is probably not much better
than before but should not be worse.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8816 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-23 17:31:43 +00:00
dalcorso 1eb9fb45c0 Removed duplicate files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8815 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-23 17:15:39 +00:00
sbinnie 2ed589a3a8 Implemented the max_seconds option in turboTDDFT. The code will now exit gracefully after a given amount of wall time has elapsed saving *all* of the Lanczos coeffs generated to that point. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8813 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:37:27 +00:00
sbinnie 0f0bb8beeb Fixed recently introduced bug in the TDDFPT/Example output checking script. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8812 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 16:26:25 +00:00
gsamsonidze a1176df44f Cleaning up BerkeleyGW interface. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8811 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-22 12:37:06 +00:00
giannozz ee4dc429c4 Clarification on cell_dofree 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 21:56:51 +00:00
giannozz 699b20fd5e Ooops...my recent fix for FFT3 was still worng 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8809 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 20:22:58 +00:00
nvarini 69097d9908 bug fixed in stres_us 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8808 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 12:06:56 +00:00
nvarini d8f83e3866 The memory distribution has been implemented in the stress 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8807 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-21 11:52:30 +00:00
sbinnie 737267f421 Bugfix, attempt to initialise an unallocated variable in exx.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8806 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-20 19:10:17 +00:00
sbinnie da16185ebc Merged espresso-EXX into trunk from r8463 onwards. This introduces the use of Custom fft grids for EXX contributions. This is controlled by the keyword ecutfock. Documentation to follow. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8804 c92efa57-630b-4861-b058-cf58834340f0
 2012-03-19 16:37:13 +00:00