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5384 Commits

Author SHA1 Message Date
Paolo Giannozzi 294f066042 Function passed as argument defined as "external" to prevent obscure PGI crashes 2021-02-03 10:53:20 +00:00
Paolo Giannozzi a1d336b78d Tests aligned to the new calculation of the Fermi energy. Several cases 
had inaccurate Fermi energies (displaced towards the bottom of the CB)
that now look more correct (more or less in the middle of the gap)
 2021-02-02 15:01:41 +00:00
giannozz 98edeca306 Merge branch 'develop' into 'develop' 
New protocol for Fermi energy determination based on Newtons minimization method

See merge request QEF/q-e!1294
 2021-02-02 14:13:01 +00:00
giannozz f1e5fe0d8c Merge branch 'make_clean' into 'develop' 
Cleanup of installation scripts and Makefiles

See merge request QEF/q-e!1305
 2021-01-30 08:43:22 +00:00
Paolo Giannozzi 354aba4416 disk_io='nowf' works again, I hope - fixes issue #284 2021-01-29 17:05:48 +00:00
giannozz 6a8bd1e68c Merge branch 'fix_ADC_bug' into 'develop' 
Fix harmless bug discovered by Andrea Dal Corso

See merge request QEF/q-e!1304
 2021-01-29 16:01:17 +00:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Flaviano José dos Santos cbe567d2c8 Improved warning message for Newtons minimization failure. 2021-01-27 13:01:42 +01:00
Flaviano José dos Santos 3e80cd4f07 Improved warning message for Newtons minimization failure. 2021-01-27 12:45:46 +01:00
Flaviano José dos Santos 5189dadba8 Improved warning message for Newtons minimization failure. 2021-01-27 11:32:39 +01:00
Pietro Delugas e36cb4cfa5 completin MR with changes suggested by reviewers 2021-01-27 00:19:34 +01:00
Flaviano José dos Santos c30c8c8a59 Implement a new protocol for Fermi energy determination based on Newtons minimization method 2021-01-26 11:38:06 +01:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Daniele Cesarini d462b73a6a Fixed cmake files for cpu-gpu merge 2021-01-23 12:42:52 +01:00
Pietro Bonfa f743c89db9 Fix harmless bug discovered by Andrea Dal Corso 2021-01-22 15:48:39 +01:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Paolo Giannozzi 4e148c3c7f Small libbeef alignment 2021-01-20 19:06:53 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Paolo Giannozzi 0b7c6cda37 Instructions for running examples collected into a single file 2021-01-19 14:19:23 +01:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
giannozz 66e40e88d1 Merge branch 'makedep' into 'develop' 
Small problem with makedep, make.depend updated

See merge request QEF/q-e!1277
 2021-01-15 16:44:48 +00:00
giannozz 4474537eac Merge branch 'XClib' into 'develop' 
Xclib

See merge request QEF/q-e!1276
 2021-01-15 16:19:31 +00:00
Paolo Giannozzi ad4120fc97 Small problem with makedep, make.depend updated 2021-01-15 16:13:55 +00:00
giannozz d99ce05cf0 Merge branch 'xc_lib' into 'develop' 
XClib

See merge request QEF/q-e!1274
 2021-01-15 15:50:06 +00:00
giannozz b22895895d Merge branch 'requests' into 'develop' 
Minor bugfixes

See merge request QEF/q-e!1272
 2021-01-14 17:13:13 +00:00
fabrizio22 79a4dd80bf XClib - libxc initialization 2021-01-14 16:01:58 +01:00
Paolo Giannozzi 52a4a8c8f6 More parallel linear-algebra initalization, plus updates to make.depend 2021-01-12 12:31:57 +00:00
Paolo Giannozzi 36cb482ff3 Initialization of linear-algebra communicators for parallelization re-ordered. 
Now communicators are started in a new routine set_para_diag and no longer at
startup. Function check_para_diag moved into subroutine set_para_diag.
The functionality does not change but in the future this re-ordering will allow
to set linear-algebra parallelization at run-time based on system size.
 2021-01-12 11:07:24 +00:00
Lorenzo Paulatto (naquite) 608e6912ee Do not print that you're going to print the atomic positions if you then don't print them 
(format fix)
 2021-01-09 14:03:56 +01:00
Pietro 3cac52d14e Merge branch 'paro_gpu' into 'gpu-develop' 
Paro gpu

See merge request QEF/q-e-gpu!21
 2021-01-07 09:48:17 +00:00
Lorenzo Paulatto (naquite) c574fd4e88 Added the possibility to use cell_dofree='ibrav' in combination with another one 2021-01-07 08:59:16 +01:00
fabrizio22 03fbf348a7 XClib - alignment fixes 2021-01-06 17:30:07 +01:00
Paolo Giannozzi cf8f321796 Minor changes: comments, removal of commented out lines 2021-01-06 16:06:22 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 e3bd82c9bf XClib - some nonscf fixes 2021-01-06 15:42:52 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 c22c36e33e XClib - cmake set 2021-01-06 15:38:31 +01:00
fabrizio22 8da3d663e1 XClib - funct into XClib (except vdw) 2021-01-06 15:36:00 +01:00
fabrizio22 901de19d0f XClib - dgcxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 2a27424530 XClib - dmxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 90663b7bf9 XClib - mgga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 0336b35bc3 XClib - gga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 656d4c56ef XClib - lda wrappers scratch 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 6a80871719 XClib - gga spin - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Lorenzo Paulatto (naquite) c84280bd3a When doing cell_dofree='ibrav' if the new atomic positions are written in alat units 
it is very boring to manually rescale them to the new alat value afterwards.
This patch does it automatically.
 2021-01-06 11:54:24 +01:00
giannozz c31896f5cc Merge branch 'fix_FCP' into 'develop' 
Fix FCP

See merge request QEF/q-e!1261
 2021-01-05 09:46:38 +00:00
Paolo Giannozzi 18196d0de5 More missing # in #ifdef 2021-01-05 08:30:30 +00:00
Paolo Giannozzi c75cb2fc39 Small updates 
Documentation, removal of obsolete variable lkpoint_dir from input
 2021-01-04 18:49:09 +01:00