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289 Commits

Author SHA1 Message Date
Paolo Giannozzi 09bfee6e06 Example for XANES does not do what it should 2024-05-30 13:57:55 +02:00
Paolo Giannozzi 6f5ef00240 Cleanup of "basis" module 
- There are two files called atomic_wfc_mod but no module with such name
- The closest thing to atomic_wfc_mod is the mysteriously called "basis" module
- It also contains variables used to start self-consistency that have little in common with those for atomic wavefunctions
- These have been moved to a different module, temporarily called "starting_scf" (better ideas welcome)
 2024-04-30 15:18:45 +02:00
Paolo Giannozzi dad7c1858c Pre-final changes to atomic wavefunction code 
- Code for atomic wavefunction calculation collected into module atwfc_mod.f90
- Module uspp_data.f90 no longer used, deleted
- For now no algorithmic changes, just moving code around, but ...
- ... pw2wannier, XSpectra, QEHeat were using variables from uspp_data that are now locally defined: BEWARE SIDE EFFECTS
 2024-04-14 09:28:36 +02:00
Paolo Giannozzi e44da33695 Cleanup of code computing and using interpolation table "tab": 
- tab renamed to tab_beta
- device variable tab_d deleted, replaced by ACC variable tab_beta
 2023-12-04 21:12:40 +01:00
Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. 
See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script

Note: some trailing blanks have been removed as well by the script I used.
Use "git diff -b" to see only the true changes.
 2022-09-03 11:53:33 +02:00
Davide Ceresoli a5644888db CMakefile updated 2022-07-05 11:11:51 +02:00
Davide Ceresoli a113683118 spline_ps removed as well 2022-07-05 11:02:45 +02:00
Davide Ceresoli dbbd4f0ae3 tab_d2y & gipaw routine removed from XSpectra 2022-07-05 08:54:29 +02:00
Pietro Delugas 3daa23fb43 Merge remote-tracking branch mr_rism' into develop 2022-05-31 16:31:45 +02:00
Iurii Timrov 5364f14c26 Passing Hubbard-related quantities to the XML schema 2022-05-27 16:59:22 +00:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Edan Bainglass 142fb86873 Added CMAKE support 2022-03-31 13:41:58 -05:00
Edan Bainglass 1bc26a3085 Added Environ hooks in XSpectra 2022-03-23 18:59:46 -05:00
Edan Bainglass f742042ab9 Added CMAKE hooks 2022-03-22 13:57:03 -05:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Paolo Giannozzi 93a1188a32 XSPECTRA bug with k-point parallelization 
Ef was recomputed only on ionode - k-point parallelization was not working
(the error was not large but nt negligible either). Courtesy Fanchen Meng.
Closes issue 451
 2022-01-13 17:44:31 +01:00
Satomichi Nishihara 0d7d749371 merge RISM-code 2021-12-29 16:07:10 +09:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Eisuke Kawashima fda20be88d
Update DOI URLs 
See https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2021-11-14 06:47:14 +09:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Ivan Carnimeo 9698f31ab8 All codes updated with USE uspp_init 2021-09-01 22:46:44 +02:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
Ye Luo 9fcceff6cb Split xspectra_utils.f90 from xspectra.f90. 2021-07-15 23:16:59 -05:00
Ye Luo 48cf6c3bf3 Fix CMake multi inclusion. 2021-07-15 23:16:54 -05:00
Riccardo Bertossa d2e8eba627 make depend + fix Makefile of QEHeat 2021-05-31 12:44:04 +02:00
Paolo Giannozzi cebb5c3670 Cleanup of unused variables and of free_unit 2021-05-13 08:51:19 +02:00
Paolo Giannozzi 0a1f20cca0 Fixes issue #324 2021-05-13 08:50:14 +02:00
Lorenzo Paulatto 45e8c8a0b6 Merge branch 'develop' of gitlab.com:QEF/q-e into requests 2021-03-18 18:13:55 +01:00
Lorenzo Paulatto 35dda36408 upf2plotcore despite its promise did not seem to work properly with UPFv2, i.e. it would not print the radius R because the awk search <PP_R> did not match the actual tag in the file "<PP_R mesh=...> 2021-03-17 15:04:19 +01:00
Paolo Giannozzi c2873ab3f1 Variables na, nat, nax, ityp brought back from upf_ions into ions_base 2021-02-26 08:40:40 +00:00
Paolo Giannozzi fe117d0899 Cleanup 2021-02-24 08:54:37 +01:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Paolo Giannozzi f0828ddc86 No need to keep a wrapper "us" module to module "uspp_data" 2021-01-18 14:25:39 +00:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
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
Federico Ficarelli 2299e32606 Add missing dependencies 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
Iurii Timrov 6f6507bade Fix typos 2020-09-04 10:51:03 +02:00
Iurii Timrov 04037d3194 Update the documentation 2020-09-04 10:47:03 +02:00
Paolo Giannozzi 23b19a25b5 [skip-CI] Dumb compilation error in import_upf.f90, plus minor things (too many commas in write, useless comments) 2020-04-29 08:20:15 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Iurii Timrov 756e135cd6 1. Extension of the HP code to compute also inter-site V (DFT+U+V case) 
2. Extension of the XSpectra code to DFT+U+V
3. Hubbard forces and stress: now the (ortho-)atomic orbitals
   are read from file (and not recomputed as before)
4. Added examples for the DFT+U+V case in PW and HP
5. Various other small improvements and optimizations
 2020-04-17 11:01:51 +00:00
Iurii Timrov 78a360b512 Implementation of DFT+U+V 2020-03-29 14:43:46 +00:00