scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
22,137 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

5905 Commits

Author SHA1 Message Date
Luca e204b674ef loaded PW implementation 2022-08-21 09:58:49 +02:00
Pietro Delugas bb7ee226aa Merge branch 'develop' into 'develop' 
PWgui & QE-modes for QE-7.1 + description of RISM namelist in INPUT_PW.def

See merge request QEF/q-e!1880
 2022-06-09 09:23:34 +00:00
giannozz 3c6db4e380 Merge branch 'MD-small_fix' into 'develop' 
MD - small fix

See merge request QEF/q-e!1879
 2022-06-09 06:55:42 +00:00
Tone Kokalj 87b745373c documenting RISM namelist 2022-06-08 17:39:03 +02:00
Fabrizio Ferrari 1c7c4075d7 MD - small fix 2022-06-08 13:38:37 +00:00
Iurii Timrov fc33c29a18 Minor Hubbard-related changes 2022-06-08 13:45:23 +02:00
Tone Kokalj 56550ed561 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2022-06-07 17:44:47 +02:00
Tone Kokalj 7a88e476c9 * adding diago_ppcg_maxiter diagonalization 
* fixing typo for cell_dofree 'fixb' and 'fixc'
 2022-06-07 16:49:21 +02:00
Tone Kokalj 4c4c810a5b improving the specs of the HUBBARD card 2022-06-03 14:34:18 +02:00
Tone Kokalj 75f40b9236 improving the specs of the HUBBARD card 2022-06-03 14:32:45 +02:00
Pietro Delugas fb4dd8c7e5 renaming input/rism and input/fcp elements 
new schema 220603

moved to input/rism_settings and input/fcp_settings
change was necessary because the "rism" and "fcp"
already present in input/control_variables were causing problem to
the Fortran XML reader.
 2022-06-03 13:58:36 +02:00
Paolo Giannozzi f848518900 Environ and Rism mismatch 2022-06-03 08:04:45 +02:00
Ye Luo d79ea110d9 Merge branch 'environ-ms-gcs-update' into 'develop' 
Environ ms gcs update

See merge request QEF/q-e!1863
 2022-06-02 21:47:24 +00:00
Edan Bainglass 83b8006ba4 Added comments regarding use of stub files 2022-06-02 15:44:56 -05:00
giannozz ebadfd85ec Merge branch 'develop' into 'mr_rism' 
# Conflicts:
#   PP/src/open_grid.f90
 2022-06-02 07:04:59 +00:00
Pietro Delugas 3daa23fb43 Merge remote-tracking branch mr_rism' into develop 2022-05-31 16:31:45 +02:00
Ivan Carnimeo 678654d7cd BUGFIX: fix EXX without ACE and open_grid 2022-05-31 14:52:18 +02:00
giannozz 855c068f57 Merge branch 'smallthings' into 'develop' 
Small documentation fixes

See merge request QEF/q-e!1851
 2022-05-27 21:05:14 +00:00
Paolo Giannozzi c9e2648ea9 Small documentation fixes 
Also: unused variable removed
 2022-05-27 22:03:23 +02:00
giannozz 2a2d37078c Merge branch 'fix-failing-restart-md-test' into 'develop' 
Clean up MD restart test data before running

See merge request QEF/q-e!1849
 2022-05-27 19:44:07 +00:00
Iurii Timrov 5364f14c26 Passing Hubbard-related quantities to the XML schema 2022-05-27 16:59:22 +00:00
giannozz f2a71b7181 Merge branch 'fixberry' into 'develop' 
fixed phase modulus issue that causes some cases to be off by eR/V .

See merge request QEF/q-e!1848
 2022-05-27 08:13:32 +00:00
Sasha Fonari 2fe37e71b0 Read restart file only on ionode 2022-05-26 17:36:56 -04:00
Sasha Fonari c77e1788b5 Removed unused seqopn 2022-05-26 08:57:45 -04:00
Ronald Cohen 3c29d61e2c fixed phase modulus issue that causes some cases to be off by eR/V . 2022-05-25 20:42:11 +02:00
giannozz 74adff3ed7 Merge branch 'md-restart-from-positions' into 'develop' 
Enable verlet MD restart from .md file only

See merge request QEF/q-e!1832
 2022-05-25 16:02:31 +00:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Sasha Fonari f7a828f792 Make is_tau_read not optional in read_conf_from_file 
Append to trajectory instead of creating a new file
for each frame in dynamics_module :: dump_trajectory_frame
 2022-05-24 13:02:46 -04:00
giannozz 0556c7fede Merge branch 'autopara' into 'develop' 
Smart parallelization not so smart in some cases

See merge request QEF/q-e!1846
 2022-05-24 15:22:28 +00:00
Paolo Giannozzi e63d646282 Smart parallelization not so smart in some cases 2022-05-24 09:20:15 +02:00
Nan Sheng 3523db7a6a Set tfixed_occ correctly in read_xml_file 2022-05-22 23:25:46 -04:00
Victor Yu 47b8511c65 Don't stop the code in read_xml_file if occ is from_input 2022-05-20 10:11:35 -04:00
Sasha Fonari c360be9ed6 Fix 2022-05-18 13:42:23 -04:00
Sasha Fonari 92247b241a Fixes 2022-05-18 13:37:40 -04:00
fabrizio22 8cbbf78742 XClib - beef gnu+acc compatibility and small cleanup 2022-05-18 11:43:07 +02:00
Sasha Fonari 6c9cc77ed1 Restart only from md file when using verlet MD 2022-05-11 09:37:37 -04:00
Hsin-Yu Ko 4f254456aa Improve docuementation consistency related to mbd_vdw 2022-05-09 20:53:47 +00:00
Paolo Giannozzi 11943fc378 Restart tweaking 
Modify restart and wfc initialization so that when restart_mode='restart',
pw.x issues a warning but does not crash if no wavefunction file is found
 2022-05-05 18:34:16 +02:00
Paolo Giannozzi 53c78594ce Fixes for broken fire and damped dynamics after recent changes 
Also: some cleanup of dynamics_module.f90; unneeded ionode checks removed
 2022-05-05 10:20:54 +02:00
Sasha Fonari 7f779ff440 Revert saving/reading velocities in verlet for restart 2022-05-04 13:26:29 -04:00
giannozz 63289d342a Merge branch 'md-restart-vel' into 'develop' 
Add velocities to MD verlet restart

See merge request QEF/q-e!1816
 2022-05-03 20:03:49 +00:00
Edan Bainglass e6a2ba6779 Changed `sub_name` to `routine` 2022-05-02 19:06:41 -05:00
Edan Bainglass 35564e843b Update Environ ms-gcs routines 2022-05-02 17:50:41 -05:00
Edan Bainglass 9984da085e Added stub for Environ io 2022-05-02 15:56:52 -05:00
giannozz 6641423f5b Merge branch 'rho_grad_fft_acc' into 'develop' 
rho gradient and fft gpu duplication removed

See merge request QEF/q-e!1820
 2022-05-02 18:38:41 +00:00
Paolo Giannozzi c4c2b0b47c Merge branch 'more_small_changes' of gitlab.com:giannozz/q-e into more_small_changes 2022-05-01 14:03:10 +02:00
Paolo Giannozzi 03cff0bfbd Reverting a cray workaround that doesn't work around 2022-05-01 14:01:50 +02:00
Paolo Giannozzi 754321ec01 More xml cleanup, cray workarounds, fix for a small error previosly introduced 2022-05-01 11:58:16 +02:00
Paolo Giannozzi b3efa66ce8 More xml cleanup 2022-04-30 09:33:49 +02:00
Paolo Giannozzi b0cd029223 Some cleanup of xml file write 2022-04-29 17:14:24 +02:00