scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
13,206 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

13206 Commits

Author SHA1 Message Date
giannozz e67dd36163 Ooops ... forgot to add this file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13998 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-16 06:40:56 +00:00
giannozz bbcf3f1195 q2r.f90 split sothat it can be directly called by "matdyn" (Sasha Fonari) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13997 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-15 14:15:45 +00:00
pietrodelugas 7fecd98029 smearing type label printed in xml output was not exactly what prescribed by the schema 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13996 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-15 10:11:25 +00:00
pietrodelugas acf2daf741 in the new output format the hdf5 library is initialized by a different routine in environment module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13995 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-15 09:42:58 +00:00
pietrodelugas b43909dd00 Replace iotk with FoX for reaiding XML UPF files. Included reading routine for new UPF format based on XML schema. Old UPF files may be not fully compliant with XML syntax, in case of parse errors an emended temporary copy is made in outdir and deleted after parsing is done 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13994 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-14 12:09:56 +00:00
giannozz 58185dfee9 DOS with tetrahedra should work again with old XML file; make.depend updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13993 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-13 15:49:20 +00:00
giannozz 004ab1a9a6 Added note on NEB and wf_collect 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13992 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-12 18:05:54 +00:00
giannozz 20875086b2 My previous fix needed a fix 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13991 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-11 11:55:35 +00:00
giannozz 1902248afd dft-d3 directpry must be cleaned as well by "make clean" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13990 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-11 08:59:58 +00:00
giannozz 9a34491c93 My compiler doesn't like "named" IFs. Made simpler, should do the same job 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13989 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 16:34:16 +00:00
giannozz d68da94095 Added make.inc for Fujitsu FX10: added option -x dir for cvray (prevents 
misinterpretation of Intel !DIR$ directives)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13988 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 15:12:41 +00:00
giannozz 3bc6b908ae Missing documentation added, minor updates to phonon documentation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13987 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 15:10:54 +00:00
giannozz 63e02d8760 Option "-in file" for fermi_proj.x and fermi_velocity.x was not working in 
serial execution. Added comment explaining that mp_startup reads the command 
line. Example fermisurfer_example/ was cited in the doc but was missing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13986 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 15:05:24 +00:00
sponce 4feb2c5985 Replace unit 100-102 since those are 
reserved by the Cray compiler. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13985 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 12:09:46 +00:00
pietrodelugas f249273f82 in qexsd.f90 the optional argument pot_stat_contr was passed directly as mandatory argument to qes_init_total_energy even when it was not actually present. This created some confusion to Cray fortran compiler. This energy term must in any case be converted from Ry to Ha units before beig passed to the initialization routine. Thanks to Samuel Ponce for reporting the problem 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13984 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-10 08:08:46 +00:00
giannozz ea76569952 Re-instated commits 13937 and 13938 inadvertently removed by a recent commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13983 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-08 13:13:59 +00:00
sponce 128bed011c Cray compiler support. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13982 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-07 13:21:08 +00:00
pietrodelugas 8c06c624c8 upgraded the list of short_names returned by get_dft_short name in order to be completely consistent with the shortnames recognised by set_dft_from_name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13981 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-06 13:54:28 +00:00
sponce 6345f123f7 Correction to cope with new FFT scheme 
Courtesy of Paolo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13980 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-02 17:41:20 +00:00
giannozz 5d990d2b8f Cleanup of unused routines. There are 1001 different routines distributing 
things across processors, maybe we should converge to a smaller number of them


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13979 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-02 17:31:15 +00:00
giannozz 142345a947 No reason to call "setlocal" at the end of ESM forces 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13978 c92efa57-630b-4861-b058-cf58834340f0
 2017-11-02 17:29:26 +00:00
giannozz c492ef97ee There is no valid reason any longer for option __USE_3D_FFT: this can be done 
at run time. The 3D FFT is typically faster than the parallel FFT for a single
processor. Should work for PW+exx with band parallelization as well,, but no 
warranty; to be done in CP, but the small-box case must be clarified.
Beware: might break GWW and other things.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13977 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-31 21:27:44 +00:00
paulatto d36cdf0ed3 Added a RELEASE_VERSION variable to the plugins_list to automatically updated Qe-version dependent packages, as it looks like we all forgot to update this time 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13976 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-31 12:00:03 +00:00
pietrodelugas af35b22ddd funct module was returning wrong short names for functionals in the case correlation and exchange short names were given separately. Thanks to Michele Lazzeri and Lorenzo Paulatto for refering the issue 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13975 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-31 10:15:31 +00:00
giannozz 36737e048c Missing argument added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13974 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-31 07:15:52 +00:00
giannozz 22100addc9 US charge in real space should no longer be summed over k-points 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13973 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-31 06:15:38 +00:00
giannozz 4fc220aef9 Forces also use becsum and must be modified to use summed becsum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13972 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-30 21:56:29 +00:00
giannozz 519ce5d529 Yet another problem with final scf step in a vc-relax calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13971 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-30 17:07:01 +00:00
giannozz ad8dc64ddc Second step of many needed to reduce memory usage in k-point parallelization: 
addusdens uses summed becsum, called after \sum_i |\psi_i|^2
Cleanup of sum_band


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13970 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-29 20:55:23 +00:00
giannozz 9916c7b53c First step of many needed to reduce memory usage in k-point parallelization: 
becsum used in stress calculation is now summed (not symmetrized) in sum_band.
Beware unexpected side effects (only with k-point parallelization)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13969 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 20:07:25 +00:00
giannozz 4747ccf1ee Yet Another Misspelled Name 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13968 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 13:28:01 +00:00
giannozz 478ef50535 More documentation updates: misspells, acknowledgents, new reference added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13967 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 13:26:03 +00:00
giannozz ecf9879a1e Dopcumentation update: acknowledgments for DFT-D3, new developments 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13966 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-28 13:05:59 +00:00
marsamos c42f3f4b24 original dft-d3 routines have been moved up and the orginal package has been removed. README and Makefile changed consistently 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13965 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-27 20:09:59 +00:00
giannozz 01468885a6 Checking for correctness is a good habit, but there is no good reason to check 
twice the same variables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13964 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-27 18:33:10 +00:00
pietrodelugas 1bc7dfc10a modified the names of datasets in the hdf5 charge density file for the case on non collinear magnetic calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13963 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-27 12:02:43 +00:00
pietrodelugas 4202cac866 updated the plugin list with the new url for gipaw 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13962 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-27 11:43:24 +00:00
giannozz cedbb31722 The last *.f files in the distribution converted to *.f90 
Only blas and lapack sources still contain *.f 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13961 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 16:55:13 +00:00
giannozz 2e4add51e1 More "configure" and user guide cleanup: remove support for obsolete machines 
(sparc), OS (solaris), compilers (pathscale plus others that never took off)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13960 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 16:09:16 +00:00
giannozz c2567c51e8 Small change to configure by Jason to prevent appearence of uneeded "-lfftw3" 
Also: AIX deleted from configure and user guide, for good


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13959 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 14:48:57 +00:00
paulatto adf74ca151 Example updated to use standard pseudo from quantum-espresso.org instead of one from theos 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13958 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-26 07:06:05 +00:00
giannozz 6c45539bb4 Misc spelling errors 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13957 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 20:08:57 +00:00
giannozz 0da10183fe Patch by Jason Wood allowing FoX config.guess to recognize ARM 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13956 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 16:17:36 +00:00
giannozz 946cf0344a Patch for ARMLIB, courtesy Jason Wood 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13955 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 16:11:30 +00:00
giannozz 143f145e9f Old xml input file, never really used, deleted. To be replaced by direct 
read of the new, schema-based, xml file, currently read via a translator


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13954 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 15:04:18 +00:00
paulatto 02d58645db Rremoved pseudopotentials from SVN 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13953 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 14:51:27 +00:00
paulatto 9e337f3ba9 New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 
Developed by Thibault Sohier, Matteo Calandra, Francesco Mauri



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13952 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 10:40:59 +00:00
giannozz bb112e77a8 __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13951 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-25 07:32:10 +00:00
giannozz 827380eb38 Final update to release script 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13949 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-23 17:26:35 +00:00
giannozz c35d140527 Just in case: ensure that the two arrays are conformant, you never know 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13948 c92efa57-630b-4861-b058-cf58834340f0
 2017-10-23 13:23:38 +00:00