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13206 Commits

Author SHA1 Message Date
ccavazzoni 9238ff2cf7 - one more helper function 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13792 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-28 13:22:01 +00:00
ccavazzoni b84c244617 - bug fix, rho_1 update with task group 
- use helper subruotines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13791 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-28 12:51:48 +00:00
giannozz a6e197099e dependencies updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13790 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-28 10:20:06 +00:00
giannozz 6c77960671 bug fix for locbuff filling in gamma only case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13789 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-28 10:15:53 +00:00
ccavazzoni 8702c802db - use helper function in place of an explicit reference to type member 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13788 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:59:45 +00:00
ccavazzoni 556994a9f4 - use helper function in place of an explicit reference to type member 
- bug fix, wrong task groups increment


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13787 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:58:51 +00:00
ccavazzoni 66055cd9eb - use helper function in place of an explicit reference to type member 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13786 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:55:59 +00:00
ccavazzoni 39f2fb6b1e - use helper function in place of an explicit reference to type member 
- bug fix, wrong task groups increment


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13785 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:54:46 +00:00
ccavazzoni d428cd8514 - use helper function in place of an explicit reference to type member 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13784 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:53:25 +00:00
ccavazzoni 0179040aae - more helper subs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13783 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:50:13 +00:00
ccavazzoni 9453d11532 - syntax error in OpenMP statement, at least for ifort 2017 compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13782 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 16:26:00 +00:00
giannozz 7a9d185b8c Updated printout routine and examples for ESM, by Minoru 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13781 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-26 13:55:14 +00:00
giannozz 0e3ec3449a Initial version of the localization algorithm for EXX by Ivan Carnimeo 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13780 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 14:36:01 +00:00
timrov baf00d25a9 Task groups are not working in TDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13779 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 13:28:55 +00:00
timrov e3c19b590f Update PBE examples of turboTDDFPT 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13778 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 13:16:54 +00:00
timrov 23619b9424 Loop in real space in TDDFPT is done the same as in Modules/compute_dipole.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13777 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 12:47:12 +00:00
ccavazzoni f0ef0fdc3a - more cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13776 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 11:31:20 +00:00
timrov d2918d858d Update the PBE example of turboEELS, because of changes in the 
precision of parameters in the PBE functional (which affects
the value of the total energy).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13775 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 10:51:02 +00:00
giannozz 43f8062c8c Final cleanup of check_stop machinery - only real change in the end: 
max_seconds is stored into module check_stop and no longer in input_parameters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13774 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 09:51:34 +00:00
pietrodelugas 29dbc5ddac module was writing wrong location for xsd schema 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13773 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-25 07:16:40 +00:00
ccavazzoni 521d3b1382 - further cleanup with temporary arrays 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13772 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 22:02:18 +00:00
ccavazzoni 2fff282762 - usage of auxiliary vector was not really needed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13771 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 21:07:40 +00:00
giannozz df887385bd One minor fix for compilation after latest changes to check_stop, plus 
one fix to Makefile that some compilers may need: libXUtils before clib


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13770 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 20:34:42 +00:00
giannozz 13bc176af5 More check_stop / max_seconds / input_parameters cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13769 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 20:09:25 +00:00
giannozz bf80dd9831 Minor changes to check_stop; max_seconds initialized in CP as in PW 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13768 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 19:49:34 +00:00
degironc da4b0f2d1f a forgotten deallocation created a serious memory leak when fft is initialized several times. 
thanks to ADC for pointing out the problem.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13767 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 15:29:52 +00:00
paulatto 487d4146d7 Added cleaning of orthpools (used in exx) with a subroutine that only releases the communicators if they had been initialized. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13766 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 14:55:40 +00:00
degironc 4ac53a863c if statement added to avoid freeing a non assigned communicator 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13765 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 14:28:19 +00:00
degironc 7187b6fd4c additional communicators created by fft_type must be destroyed on deallocation. 
thanks to Andrea DalCorso for pointing out.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13764 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 13:26:48 +00:00
paulatto 19a025f631 Most likely harmless out of bounds when writing UPF file with < or > in some character field 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13763 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 09:09:14 +00:00
giannozz 109bdaeb96 release-notes updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13762 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 07:00:45 +00:00
ccavazzoni d09ac29f40 - further rho related clean-up 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13761 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-24 06:26:19 +00:00
sponce 2d32977bb2 Clean more stuff for the ph tests and correct 
a bug while cleaning. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13760 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-23 17:31:21 +00:00
giannozz c02fe5f927 check_stop should not depend upon module input_parameters - first step 
towards elimination


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13759 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-23 15:39:19 +00:00
pietrodelugas 6de60f8af0 replacing gawk with awk for setting hdf5 library path 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13758 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-23 13:28:57 +00:00
giannozz 7edb2c02b4 Incorrect variable name: realxz => relaxz 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13757 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-23 08:35:22 +00:00
sponce 4dcdc66624 Small initialization bug with prt_gkk. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13756 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-21 16:31:10 +00:00
giannozz 946a1f8a0d Default ESM algorithm set to line minimization (mdiis still under development) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13755 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-21 15:02:15 +00:00
giannozz 7bfbacb7bc Dumb mistake in recently added (but still unused) code caused divide-by-zero 
error (thanks to Minoru for reporting this). make.depend updated. 
NOTE: FFTXlib/test.f90 still contains reference to deleted task_group module


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13754 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-21 13:20:30 +00:00
degironc a4bfa13721 references to not any more existing module dtgs removed. 
dtgs%have_task_groups -> dffts%have_task_groups in lr_readin.f90... it should work but please check !


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13753 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-21 12:51:03 +00:00
giannozz 3ce803377d Nonexistent modul deleted 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13752 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-21 12:07:15 +00:00
ccavazzoni 30caefffd9 - removing redundant code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13751 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 22:36:32 +00:00
ccavazzoni 7da6d7ebea - removing redundant code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13750 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 22:25:44 +00:00
ccavazzoni fe2ab9e224 - adding rho_g2r with the sum of spin components 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13749 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 22:25:13 +00:00
ccavazzoni 619a1cd060 - removing redundant code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13748 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 22:03:20 +00:00
ccavazzoni 2b9830d9fd - adding smooth_rho_r2g subroutine 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13747 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 22:03:00 +00:00
ccavazzoni ffac584293 - minor change 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13746 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 21:34:35 +00:00
ccavazzoni 043daa26a7 - removing redundant code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13745 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 21:33:41 +00:00
ccavazzoni ce39a2fa83 - removing real space grid loop 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13744 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 21:14:02 +00:00
ccavazzoni f461c7dfc4 - one more helper function 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13743 c92efa57-630b-4861-b058-cf58834340f0
 2017-08-20 21:10:40 +00:00