scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
20,544 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

577 Commits

Author SHA1 Message Date
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation 
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
 2021-07-16 12:39:10 +02:00
Ye Luo 9fcceff6cb Split xspectra_utils.f90 from xspectra.f90. 2021-07-15 23:16:59 -05:00
fabrizio22 daf37eb8d9 libxc init - fix for nspin=4 case 2021-07-14 20:16:25 +02:00
fabrizio22 bc607f83b5 libxc dfts in atomic 2021-07-14 17:01:36 +02:00
giannozz 2198000103 Merge branch 'libxc-extension' into 'develop' 
XClib/libxc: some minor and less minor adjustments

See merge request QEF/q-e!1470
 2021-07-03 16:38:41 +00:00
h-mori4 3ef03a291b Remove some comments. 2021-07-02 22:21:42 +09:00
h-mori4 d43d3f2f08 Bugfix in export_upf.f90: allocate use%r and use%rab 2021-07-02 18:05:16 +09:00
fabrizio22 fab58b00f4 libxc-more - possible qe-libxc conflicts fixed in atomic 2021-06-30 16:27:51 +02:00
FCMeng e045a22965 fixed gipaw export issue 2021-05-25 23:59:37 -04:00
Paolo Giannozzi ca81bb2476 Dependencies updated, obsolete reference removed (fix compilation of ld1) 2021-03-30 07:59:10 +02:00
giannozz 6860cf7c49 Merge branch 'cleanup' into 'develop' 
Cleanup

See merge request QEF/q-e!1342
 2021-02-20 20:44:12 +00:00
fabrizio22 a33f94f6c6 qe_erf to erf in atomic PP PHonon 2021-02-18 17:24:28 +01:00
Paolo Giannozzi 10ac914e8f Removal of confusing commented out lines. find_free_unit is obsolete and 
should nolonger be used: use "open ( newunit=..., ... )" instead
 2021-02-18 10:27:16 +01:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +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 b19c3518ed XClib - funct into XClib - atomic 2021-01-06 15:36:00 +01:00
fabrizio22 bb3e2eb31b XClib - all external calls removed 2021-01-06 15:36:00 +01:00
fabrizio22 fb38f8a9c1 XClib - one interface for dmxc 2021-01-06 15:36:00 +01:00
fabrizio22 0336b35bc3 XClib - gga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 ecbf3cecf0 XClib - set thresholds part 1 2021-01-06 15:36:00 +01:00
fabrizio22 6dc52cb713 XClib - lda wrappers fix 2021-01-06 15:36:00 +01:00
fabrizio22 656d4c56ef XClib - lda wrappers scratch 2021-01-06 15:36:00 +01:00
fabrizio22 3d88b6cc02 XClib - mgga - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 cff8e84ad1 XClib - d_lda - unpol 2021-01-06 15:35:59 +01:00
fabrizio22 694b37a53e XClib - gga unpol - scratch 2021-01-06 15:31:24 +01:00
Paolo Giannozzi 9dd1ec4ea1 Forgot this call to removed routine in "atomic" 2020-12-09 08:00:04 +01:00
Paolo Giannozzi 13323ef71a removal of obsolete links to vanished web sites 2020-12-03 09:47:40 +00:00
giannozz de02a35b17 Merge branch 'version' into 'develop' 
Version

See merge request QEF/q-e!1216
 2020-11-29 20:51:04 +00:00
Anton Kokalj 8f511f4edd An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. 2020-11-29 20:49:26 +00:00
Paolo Giannozzi 8291bff91b The trick to get the version number from file include/qe_version.h 
exported to "make doc"
 2020-11-24 12:37:45 +00:00
giannozz 19808b9be9 Merge branch 'dyn-libs' into 'develop' 
[CMake] Fixed dynamic library compilation

See merge request QEF/q-e!1208
 2020-11-23 12:31:06 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Paolo Giannozzi 9b658b778a [skip-CI] Documentation regenerated 2020-11-23 08:41:17 +00:00
giannozz 88165692d1 script for dependencies and make.depend updated 2020-10-02 08:46:22 +02:00
Federico Ficarelli 6f520240a1 Add alias upflib -> QE::UPF 2020-09-29 18:11:33 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Daniele Cesarini d912e3905c Added missing QE packagies to cmake 2020-09-29 18:11:31 +02:00
Daniele Cesarini ef118dbbd5 Added comment to split soubrutine files to module files 2020-09-29 18:11:31 +02:00
Daniele Cesarini 64f806802e Removed useless dependencies 2020-09-29 18:11:31 +02:00
Daniele Cesarini c6c3f887e6 Added atomic to cmake 2020-09-29 18:11:31 +02:00
giannozz 2c719e3284 Documentation on ld1 clarified 2020-09-04 13:43:23 +02:00
Paolo Giannozzi fd5f745ebe FoX is no longer used to read and write pseudopotential files, unless 
-D__use_fox is defined. The old code is still there and will be removed
only when the new code is more tested
 2020-08-31 16:46:18 +00:00
Paolo Giannozzi 54f11d3da5 Small documentation fixes 2020-08-17 19:05:26 +02:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Paolo Giannozzi 884a6f8cd2 Cleanup of input redirection: 
- reversed a recent change to "input_from_file" that has made temporary files
  "input_tmp.in" to appear after running many executables
- in epw_readin.f90 and phq_readin.f90, call to "input_from_file" replaced by
  "open_input_file"; added call to "close_input_file" to remove temporary file
- Various cleanup and streamlining
 2020-08-09 14:57:32 +02:00
giannozz aa272a9444 *.pdf, html, txt files updated 2020-07-17 10:44:05 +02:00