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Author SHA1 Message Date
Leonid Kahle 01f11169ed This resolves #127. The target temperature is now updated using the previous (target) temperature of the thermostat. 
This avoids the weird effect of reducing based on the instantaneous temperature.
In addition, it is now allowed for delta_T to be positive or negative, so that the option reduce_T can be used to increase or reduce the temperature.
I would suggest allowing for additional names (as in augment_T etc), but this should be a separate issue, and a separate commit.
Documentation (PW_INPUT.def) updated in this commit as well
 2019-09-10 17:27:58 +01:00
Leonid Kahle c3a34ea7dc This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW. 
Additions have been made to PW/src/dynamics_module.f90, and to PW/src/input.f90 to allow for options svr (or SVR, or Svr) as ion_temperature (IONS card).
Furthermore, 2 functions were added to Modules/random_numbers.f90: the first function to calculate \sum_i R^2, where R is drawn from the normal distribution,
the second to draw a gamma-distributed random number.
No previous code was touched in this commit, only new functions and cases added.
I updated changelog and documentation.

TODO: future issue and commit, if needed, to implementent SVR to fcp.f90 and vcsmd.f90. Both should be fairly straightforward!
 2019-09-10 17:27:58 +01:00
giannozz e205f0bc76 Axis for case ibrav=-13 aligned to what is typically found in the literature 2019-09-10 16:31:31 +01:00
Ye Luo b5280a448b Fix user_guide fortran-2003 to fortran2003 2019-08-20 11:31:02 -05:00
Paolo Giannozzi deaf26f62e Bug in at2celldm for ibrav=91 spotted by Tone 2019-08-05 19:44:25 +02:00
Paolo Giannozzi 078fc9fdbe Minor documentation updates and source cleanup 2019-07-09 17:32:45 +02:00
Paolo Giannozzi 03d658a85a plot_num=1 wasn't working any longer as expected: local potential was 
missing. Also: spin_component=0 should yield the spin-averaged potential
 2019-07-05 21:51:12 +02:00
giannozz a59069eda1 Release-notes updated 2019-06-19 17:38:26 +02:00
giannozz 06dd00ceb1 Minor documentation updates 2019-06-19 13:08:35 +02:00
fabrizio22 602dd61139 an update to the release notes 2019-06-18 16:47:34 +02:00
giannozz 6896bfcd5a Out-of-bound error when converting (tot,magn) to (up,down) rho. 
Minor update to release notes
 2019-06-03 19:55:31 +00:00
Paolo Giannozzi 26ea9a74b2 Link to test-farm updated 2019-05-12 09:11:53 +02:00
Paolo Giannozzi d0a7647e45 Spelling error, rewording 2019-05-09 07:59:20 +02:00
Paolo Giannozzi 27d8caa034 Bogus error in pp.x due to bad (up,down) => (tot, magn) conversion 2019-05-08 22:07:58 +02:00
giannozz c297889383 Fixes for cell_dofree='z' by LP, release notes updated. i 
Note the FIXME in bfgs_module.f90. Also: how is that cell constraints
are inside bfgs_module, position constraints ("iforce") are not?
 2019-05-07 15:45:26 +02:00
Oleksandr Motornyi 32fa25445d spin-orbit coupling with uspp in turbo_eels code 
done by: Oleksandr Motornyi, Andrea Dal Corso, Nathalie Vast.
 2019-05-03 16:58:16 +02:00
giannozz 8eabc9b2eb Bug in spin-polarized meta-GGA (just a wrong index, 2 instead of 1) 2019-04-30 16:31:36 +02:00
Paolo Giannozzi b0d965ab3c Yet another funny bug related to FFT grids and fractional translations 2019-04-25 21:05:44 +02:00
Paolo Giannozzi 6cd2c4b74f Merge branch 'develop' of gitlab.com:QEF/q-e 2019-04-23 08:23:33 +02:00
Iurii Timrov 78f9bdaeb9 The input parameters (for restarting DFPT+U calculations) read_dns_bare 
and d2ns_type were missing in the PH input namelist, and moreover they
were not broadcasted.
 2019-04-22 16:46:54 +02:00
Paolo Giannozzi b9e7f2a6c5 Removal of unused variables and options, make.depend updated 
Release-notes updated with recent PPACF fixes by Yang Jiao (Chalmers)
 2019-04-21 21:03:32 +02:00
Paolo Giannozzi f56319d0ec "make clean" removes pdf files from Doc/, but pdf files are in the repository. 
Either we change make clean, or we remove pdf files from the repository,
update them before the release. I think that the latter is preferable and that
pdf files should disappear from the repository everywhere.
 2019-04-17 09:13:40 +02:00
Paolo Giannozzi f1ac07dbe5 Option "write_unkg" of pw2wannier90.f90 wasn't working as expected due to 
misplaced parenthesis in a check - Courtesy Riccardo de Gennaro.
Release notes updated
 2019-04-09 15:36:20 +02:00
Pietro Delugas e50ca5a0ee [Skip-CI] modified link to wikis in the user guide 2019-04-08 14:27:52 +02:00
Paolo Giannozzi 2abe3336e5 [Skip-CI] 2019-04-05 18:32:19 +02:00
Paolo Giannozzi e91938ca47 [Skip-CI] Patch for intel compilers mentioned 2019-04-05 18:22:14 +02:00
Paolo Giannozzi c62d2819d0 Minor (harmless) bug noticed by Fabrizio in functionals; release-notes 
cleanup; missing reference added; version number moved to 6.4.1
 2019-04-04 23:02:46 +02:00
Paolo Giannozzi 94b698e704 pdf updated once again 2019-03-28 12:49:27 +01:00
giannozz a01c2267de Merge branch 'patch-1' into 'master' 
Update developer_man.tex

See merge request giannozz/q-e!1
 2019-03-28 11:45:55 +00:00
Paolo Giannozzi 09eaa39f8c Also updating pdf files for users and developers manuals 2019-03-25 22:15:12 +01:00
Pietro Delugas ed0d43cc1a Update developer_man.tex 2019-03-25 17:03:22 +00:00
Paolo Giannozzi 663229b26c Minor updates: usage of a F2008 feature mentioned 2019-03-25 17:19:30 +01:00
Paolo Giannozzi a102055e3c Added deprecation of funny lattice parameter values 2019-03-24 21:11:11 +01:00
Iurii Timrov a0d5ac0284 Two bugfixes in HP: 1) the code was not working correctly when fractional 
translations are present, 2) there was a bug in the case when either there is only
one k point, or when k pools are used and some of the pools have only one k point.
 2019-03-20 13:39:00 +01:00
giannozz 9c8e90040a Merge branch 'fix_xml_4_tetrahedra' into 'develop' 
fixes printout of band_structure in xml file

Closes #103

See merge request QEF/q-e!378
 2019-03-18 13:43:11 +00:00
Pietro Delugas 481bd8fb2e fixes printout of band_structure in xml file 
in the case of tetrahedra occupations the band_structure element was
printed incompletely.
 2019-03-18 14:01:24 +01:00
Paolo Giannozzi 95f89c995d Documentation update 2019-03-17 10:19:17 +01:00
Paolo Giannozzi 7f9f59fb21 Minor fixes: unused reference removed, make.depend and release-notes updated 2019-03-13 21:29:33 +01:00
Pietro Delugas afb4c9896e updating release-notes 2019-03-12 18:01:47 +01:00
Pietro Delugas 13b2fe1754 [Skip-CI] updating documentation pdf files 2019-03-04 13:55:13 +01:00
Tone Kokalj af580b5874 A few more changes so that "make gui" creates a functional PWgui. 2019-03-01 23:44:12 +01:00
Paolo Giannozzi 54531ea61c Merge branch 'develop' of gitlab.com:QEF/q-e 2019-02-28 19:32:38 +01:00
Pietro Delugas 958e1ca535 updating pdf files doc files 2019-02-28 18:46:00 +01:00
Paolo Giannozzi 2d909a8692 A few minor fixes to documentation 2019-02-28 17:11:21 +01:00
Pietro Delugas bd1fedf22f update of release notes and small fixes to xml 2019-02-28 15:21:19 +01:00
Iurii Timrov 4ddc233800 Modified the documentation. 
To make things safer, I added a note that HP and PHonon+U
are in the experimental stage. The codes work but they were
not tested in all possible 1001 cases...
 2019-02-26 13:01:09 +01:00
Paolo Giannozzi 5790b21d5b Remove examples with obsolete xml input 2019-02-18 09:09:55 +01:00
Paolo Giannozzi e256a3e8dc [Skip-CI] Makefile and documentation cleanup 2019-02-14 09:45:46 +01:00
Paolo Giannozzi 58429ef8c0 [Skip-CI] More minor documetation update 2019-02-12 19:46:45 +01:00
Paolo Giannozzi 22c3f21ca4 [Skip-CI] Minor documentation updates 2019-02-12 11:53:47 +01:00