scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
13,263 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

13263 Commits

Author SHA1 Message Date
Paolo Giannozzi 8ea3ae7742 The new program open_grid requires a FoX module. Not all compilers complain. 2017-12-16 09:25:27 +01:00
Samuel Ponce cdc319bd5b Update the el-pl reference test. 2017-12-15 13:35:26 +00:00
Lorenzo Paulatto 335b6b9975 Merge branch 'revert-78e88542' into 'master' 
Revert "I do not like to use xml dyn mat"

See merge request QEF/q-e!1
 2017-12-14 10:17:17 +00:00
Lorenzo Paulatto 1d8654b673 Revert "I do not like to use xml dyn mat" 
This reverts commit 78e8854289
 2017-12-14 10:16:51 +00:00
Lorenzo Paulatto (naquite) e9d7b6544e Merge branch 'master' of https://gitlab.com/QEF/q-e 2017-12-13 20:24:54 +01:00
Lorenzo Paulatto (naquite) 21b434d87e Added FoX and Modules/version.f90 2017-12-13 20:23:36 +01:00
Samuel Ponce 28921a0240 Debug of the el-pl 
Courtesy of C. Verdi.
 2017-12-13 19:15:00 +00:00
Lorenzo Paulatto (naquite) 710336fc70 Avoid printing the q attached to the number 2017-12-13 14:33:04 +01:00
Paolo Giannozzi 71fd72ec92 Array igk_l2g_kdip should be dimensioned with the local number of plane waves 
"ngW", not the global number "ngw_g" - noticed by Marco Govoni
 2017-12-13 07:26:28 +01:00
Paolo Giannozzi e3c62ae7c6 Release notes updated 2017-12-12 22:03:18 +01:00
Lorenzo Paulatto (naquite) 78e8854289 I do not like to use xml dyn mat 2017-12-12 17:23:23 +01:00
Lorenzo Paulatto (naquite) 21823b8cfd Small change, do not force wf_collect to be false any more 2017-12-12 17:20:38 +01:00
Lorenzo Paulatto (naquite) c89f8642ef Added a small code that can open the grid of k-points by rotating the wavefunctions, whould work for every case in which EXX works, as it resuses part of the EXX subroutines 2017-12-12 17:19:03 +01:00
Lorenzo Paulatto (naquite) ed2245da86 Added a subroutine that forces the activation of the Hybrid mechanism even when the input_DFT is not et to Hybrid 2017-12-12 17:17:40 +01:00
Lorenzo Paulatto (naquite) 1515c95bec Several fixes to Xanes, mostly just aestetics. Added a xanes_file variable that specifies the output file 2017-12-12 17:11:09 +01:00
Lorenzo Paulatto (naquite) fcdfc2e170 Fix for library mode preventing manypw from being called properly 2017-12-12 17:06:58 +01:00
Paolo Giannozzi 08457673d4 First commit on github! documentation for pw2gw in .def format 2017-12-12 07:11:20 +01:00
giannozz fda42b8045 Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 
Adriano Mosca Conte); version number in documentation updated. Maybe ready?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14038 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-11 10:41:41 +00:00
giannozz 06f57f702e PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't 
honoring options for interpolation - Thanks to Przemyslaw Juda


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14037 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-10 17:46:21 +00:00
giannozz 34be634901 Ooops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14036 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-10 16:32:52 +00:00
giannozz 587c5771eb Minor final details 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14035 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 21:35:25 +00:00
pietrodelugas 82cb20b366 in new xml format qnorm is not written the xml file any more in case of restart and it must be initialized again before calling read_file which also does allocations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14034 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 20:52:54 +00:00
giannozz 0b2f1f8698 Incorrect factor multiplying Fermi velocity 
Proble found by Victor Chang and fixed by Mitsuaki Kawamura


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14033 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-09 17:46:20 +00:00
giannozz f2acaf16e5 Tests for COUPLE/ were not compiling either 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14032 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 17:38:20 +00:00
giannozz f475c410f9 COUPLE wasn't compiling any longer 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14031 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 15:18:04 +00:00
sponce a3e738ab6e Make Buildbot happy again 
Debug sequential version + forgot to pass the handler for epmatwp to the subroutine. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14030 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 10:12:23 +00:00
giannozz 6712a70407 Added fix for phonon restart with tetrahedra (Mitsuaki Kawamura), 
release-notes and release script updated for would-be v.6.2.1.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14029 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-08 08:51:22 +00:00
sponce 3aaf0fcfa6 Debug IFC reading in the case of ibrav==0 
Courtesy of W. Li


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14028 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 18:49:43 +00:00
giannozz 6b37851bad Updated SCAN for CP (Hsin-Yu Ho and Marcos Calegari Andrade) 
SCAN00 removed, release-notes updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14027 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 18:20:35 +00:00
sponce 86264192f4 Open the wp file only once around the q-loop. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14026 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 11:25:06 +00:00
giannozz 82204b6acf cluster_example was still containing references to obsolete variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14025 c92efa57-630b-4861-b058-cf58834340f0
 2017-12-06 05:52:59 +00:00
giannozz c635dc328d This should enable SCAN0 and SCAN00 (what is this?) as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14024 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-29 21:33:59 +00:00
giannozz 2732a9b47a Added another set of "vector" routines for metaGGA (will be used by CP) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14023 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-29 20:57:51 +00:00
pietrodelugas 7aac1cc3cf the new FoX based upf v2 reader was not working for files with gipaw data, some cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14022 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-29 17:50:28 +00:00
giannozz c9ce1ebe7a Minor change enabling quick-and-dirty memory printout for Modules/ as well 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14021 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-29 15:37:33 +00:00
giannozz ce6c3df12b Some #ifdef converted to #if defined 
Added "vector" version of metaGGA routines (Hsin-Yu Ho, Marcos Calegari Andrade)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14020 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-29 06:16:32 +00:00
giannozz 5d4f0206ae Obscure printout slightly clarified 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14019 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-29 06:10:12 +00:00
sponce 6fc3a669a7 Debug in the case of lpolar and lrigid and q neq. Gamma 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14018 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-28 13:39:14 +00:00
sponce 032240ba8c Reading external eigenenergies files. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14017 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-28 11:38:35 +00:00
dceresoli f9ce93acaf BFGS was not respecting cell_dofree='volume'. 
Courtesy of Andrii Shyichuk (Wroclaw University).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14016 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-27 09:17:28 +00:00
giannozz 49ff69bb1e Maybe better to remove the dependency upon a nonesxistent module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14015 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-26 21:49:25 +00:00
giannozz 45fa016097 Module in libxc_funcs.f90 wasn't apparently used anywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14014 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-26 21:47:41 +00:00
giannozz 824d871176 Stress for meta-GGA added - Hsin-Yu Ho and Marcos Calegari Andrade 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14013 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-26 19:08:33 +00:00
giannozz 04b364b7cf FoX must be cleaned as well by a "make clean", or else compilation fails if 
done with a compiler different from the one previously used


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14012 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-26 09:11:55 +00:00
giannozz 7939af365b make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14011 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-26 08:12:27 +00:00
degironc ae1805bb72 redundant duplicate module constants.f90 removed from KS_Solvers/CG 
Mathematical constant PI defined as a local parameter when needed



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14010 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-25 21:07:59 +00:00
giannozz efe12bfd15 Spin-polarized SCAN (Hsin-Yu Ho and Marcos Calegari Andrade) for PW 
Check on libxc svn version removed: stable 3.0.1 version works


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14009 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-25 15:32:01 +00:00
ccavazzoni a480dca64e - interface with LAMMPS was broken in 6.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14008 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-25 13:43:14 +00:00
ccavazzoni 5caf0e28d8 - interface with LAMMPS was broken in 6.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14007 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-25 13:42:37 +00:00
ccavazzoni b443e07f9f - interface with LAMMPS was broken in 6.2 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14006 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-25 13:41:57 +00:00