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4158 Commits

Author SHA1 Message Date
Paolo Giannozzi 6bd57ac2f3 [these changes should have been present in a previous commit, but were not] 
More removal of old I/O: input_drho, output_drho now use new format. Not sure
they work, though (no test available) and not sure they are used (the previous
version was broken for sure). Fixed a bug added in previous commit.
 2018-08-16 09:04:35 +02:00
Paolo Giannozzi 0381d14dd1 Kinetic energy density is now written in G-space as well. It seems to work 
but no warranty. Tests for band structure with metaGGA added.
 2018-08-15 09:54:05 +02:00
Paolo Giannozzi 9783edc3b7 Starting removal of old I/O of the charge density in real space. 
Directory name replaced by file name in new I/O in reciprocal space
(needed in order to use it for |\psi|^2 and kinetic energy density).
Minor updates to documentation, make.depend, Makefiles.
 2018-08-14 16:34:40 +02:00
Stefano De Gironcoli d0ceafaf92 a single libks_solvers.a library is created. 
Makefiles of the children codes are updated to use it.
 2018-08-14 07:42:30 +02:00
Paolo Giannozzi d39682046d Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-08-07 21:49:58 +02:00
Stefano de Gironcoli 97f68ff314 routine h_1psi renamed hs_1psi because this is what it does ! 2018-08-07 20:45:56 +02:00
Paolo Giannozzi f759fd5a79 Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default 
options, but some codes that have not been updated, notably cppp.x and
bgw2pw.x, are broken for good; some exotic options may also be broken.
 2018-08-07 19:43:21 +02:00
Stefano de Gironcoli d936f16226 export_gstart_2_* and set_mpi_comm_4_* moved to LAXLIB 
their call corrected in init_run and mp_global
a recently added bug in ppcg_k when npol=1 corrected
 2018-08-05 16:52:11 +02:00
Stefano de Gironcoli 90dafe5d29 timing of PPCG routines updated. 2018-08-03 10:20:51 +02:00
Stefano De Gironcoli b8f879e0d7 timing using start_clock/stop_clock 2018-08-03 09:27:57 +02:00
Stefano de Gironcoli b013e79275 first attempt to generalize to non-collinear case. tests CRASH. 2018-08-03 04:15:56 +02:00
Stefano de Gironcoli 2afe9ad22b try tighter threshold in the adjustment of ethr with ppcg 2018-08-03 04:15:56 +02:00
Stefano de Gironcoli d55e74a4e4 more minor changes to deal with ppcg option. 
PW/examples/example01 script modified to include ppcg; corresponding references added
 2018-08-03 04:15:56 +02:00
Stefano De Gironcoli 3c5389add6 more changes to add a ppcg option to c_bands.f90 diagonalization 2018-08-03 04:15:56 +02:00
Pietro Delugas 41ff14ad08 added new multidimension entry in helpdoc.schema 2018-07-24 07:17:14 +00:00
giannozz 54abe91aa3 Merge branch 'feature/RefactorWfcModuleName' into 'develop' 
Rename module wavefunctions_module to wavefunctions

See merge request QEF/q-e!118
 2018-07-18 15:58:00 +00:00
Alberto Otero de la Roza 784ad0d6c6 Use the pseudo-densities and pseudo-atomic densities to calculate volumes - XDM works with nc and US pseudos 2018-07-14 01:05:10 +02:00
Miguel Carvajal 68ee7b5e87 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
Paolo Giannozzi 7f32483fff IN all Makefiles, LIBS replaced by QELIBS, to prevent unlikely but not 
impossible clashes with LIBS as defined by the OS or as used by the configure's
of external libraries (e.g. FoX, for which one such problem has been reported)
 2018-07-11 19:58:41 +02:00
Pietro Bonfa d010c5d826 Removed unused variable 2018-07-10 17:47:01 +02:00
Paolo Giannozzi 36347ecd0f What 'dft-d' means made more explicit in documentation 2018-07-06 17:21:08 +02:00
Oliviero Andreussi 2459f3a479 updated make.depend files 2018-06-29 17:01:30 -05:00
Oliviero Andreussi 0a71469f70 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-06-29 16:59:32 -05:00
Pietro Delugas 0898e563d4 updated dates on user_guides 2018-06-29 17:49:14 +02:00
Paolo Giannozzi b7e54bc738 Updated version of i-Pi driver (Michele Ceriotti) 2018-06-29 14:41:23 +02:00
Oliviero Andreussi 66e79cb6e2 Merge branch 'tdplugin' into develop 2018-06-29 00:20:31 -05:00
Oliviero Andreussi 503173c767 Merge branch 'tdplugin' of gitlab.com:olivieroandreussi/q-e into tdplugin 2018-06-28 12:20:41 -05:00
Oliviero Andreussi 49b29f3abf fixing input_parameters, converting into pw modules 2018-06-28 12:20:08 -05:00
Paolo Giannozzi 696ed9571f make.depend updated 2018-06-28 19:06:54 +02:00
Oliviero Andreussi b517128978 Merge branch 'develop' into tdplugin 2018-06-28 11:33:21 -05:00
Paolo Giannozzi 8458bf0e81 Minor updates to examples 2018-06-28 16:44:22 +02:00
Paolo Giannozzi 1dfa618047 Variable-cell calculations might actually work with hybrid functionals 2018-06-28 16:42:11 +02:00
Paolo Giannozzi 82a63eba36 References for ESM and case 'bc3' updated 2018-06-28 16:41:01 +02:00
Oliviero Andreussi ca7ad37430 fixed bug (not sure why) with external drivers for forces 2018-06-27 17:30:50 -05:00
Oliviero Andreussi 6654bb9a06 fixed one more but, missing quantities from shared modules 2018-06-27 15:19:15 -05:00
Oliviero Andreussi 4ed16b009f fixed a couple of bugs on patches and revert scripts 2018-06-27 14:47:36 -05:00
Pietro Delugas a7e6eda9e2 correct saving of starting_kpoints 
when k_points is not initialized in input starting_kpoints must be
initialized checking the number of starting k points and the value of
nk1 nk2 and nk3.
 2018-06-27 14:12:22 +02:00
Oliviero Andreussi edb6602efa fixed a bug in one of the plugins, missing use kinds, only : DP 2018-06-27 00:08:07 -05:00
Oliviero Andreussi 0cf3a89c74 Merge branch 'master' into tdplugin 2018-06-26 16:43:28 -05:00
Oliviero Andreussi e924223475 first attempt at pluginization of TD 2018-06-26 16:39:57 -05:00
giannozz e6f4627cb1 Merge branch 'develop' into 'develop' 
Gamma-only stress for exact exchange

See merge request QEF/q-e!96
 2018-06-23 14:13:42 +00:00
Paolo Giannozzi 5ed1486468 Gross mistake in Gamma-only stress for hybrid functionals 2018-06-23 16:05:04 +02:00
Ye Luo 1f94f28960 Update PW/src/make.depend 2018-06-22 22:12:35 -05:00
Paolo Giannozzi ae635622db Added compiled documentation files in *.pdf. *txt, *html format. 
Since github and gitlab just distribute a snapshot of the git repository,
these files must be in the repository as well. NOTA BENE:
All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
Also note that the "make doc" machinery produces also *.xml files and
latex2html converted html versions of latex files. I don't think they belong
to the repository (latex files should maybe be replaced by md files)
 2018-06-22 17:41:44 +02:00
giannozz dc7bd5fe91 Merge branch 'fix-bgrp-stress' into 'develop' 
Fix EXX stress with band group

See merge request QEF/q-e!93
 2018-06-22 05:33:29 +00:00
Ye Luo 77af25edeb Fix EXX stress with band group. 2018-06-21 22:23:06 -05:00
Stefano de Gironcoli c31404ec45 if real_space is .true. (beta projections in real space) task groups are disabled as the corresponding calbec is not implemented 2018-06-20 09:32:07 +02:00
Stefano de Gironcoli 3eef66a3ce proper indexing of grid points in atomic spheres is set according to new (so to speack) FFT distribution 2018-06-20 09:32:07 +02:00
Stefano de Gironcoli 211f833fe3 if real_space is .true. (beta projection in real space) betapointlist must be reinitialized each time atom move 2018-06-20 09:32:07 +02:00
Ye Luo 3e3ace5d60 No call to mpi when using 1 band group. 2018-06-17 19:46:38 -05:00