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2051 Commits

Author SHA1 Message Date
Paolo Giannozzi 6643cfdc85 Documentation improved 2024-09-14 16:36:16 +02:00
giannozz 8e48faf465 Merge branch 'sumpdos' into 'develop' 
Do not open so many files in sumpdos

Closes #518

See merge request QEF/q-e!2436
 2024-09-12 19:56:12 +00:00
Paolo Giannozzi 0c80305fa4 Do not open so many files in sumpdos 
Fixes #518. Also: added possibility to specify Ef at run-time. The format of PDOS files is quite primitive unfortunately so the code is clumsy
 2024-09-12 20:00:32 +02:00
afonari 8ba6b64a65 Merge branch q-e:develop into afonari-develop-patch-21609 2024-09-12 17:25:10 +00:00
afonari 485961b8fc Update cube.f90. Write correct atomic numbers in the CUBE output 2024-09-12 17:24:22 +00:00
Paolo Giannozzi 9671c4a34d Missing "acc exit data delete" 
Fix error causing test ph_2d to crash on GPUs after MR !2421. Code does not crash any longer but effective charges are still wrong. Apparently related to NLCC and GPUs
 2024-09-11 12:11:47 +02:00
Paolo Giannozzi 1dc3237450 Too many redirections to /dev/null 
Funny error for a largish system of 200 atoms when writing partial DOSes,
apparently due to too many redirections to /dev/null!
 2024-09-02 13:18:22 +02:00
Ivan Carnimeo 7e7bbae0ea DFT-D3 documentation 2024-08-19 12:14:01 +02:00
Paolo Giannozzi 618010cf79 More problems with atom symbols 
All atomic symbols derived from "atm" changed to LEN=6 - Fixes #686
 2024-05-22 19:28:57 +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
Ivan Carnimeo db99eecc2d Finally remove wavefunctions_gpum module 2024-04-23 16:11:17 +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 b3352d5b94 Misc small changes 
revert an unwanted change, small cleanup of control_flags
 2024-04-11 17:16:03 +02:00
Paolo Giannozzi 799da4c115 All atomic_wfc_* merged, seems to work 2024-04-11 12:07:33 +02:00
Pietro Delugas 58e98c7e5d remove input_importexport_binary.html from the list of html files to build in PP/Doc 2024-03-21 17:05:49 +01:00
Pietro Delugas 6ac4cb684a remove compiled documentation files from git commited base 2024-03-21 16:49:11 +01:00
Paolo Giannozzi f243ead955 Nonexistent code compilation removed, potentially useful one added 2024-03-12 18:05:43 +01:00
giannozz 5921802dbf Merge branch 'afonari-develop-patch-46119' into 'develop' 
Expose `title` in the PP input

See merge request QEF/q-e!2293
 2024-02-29 10:46:28 +00:00
giannozz 0a91ac7ab3 Merge branch 'not_using_et' into 'develop' 
No longer using_et*

See merge request QEF/q-e!2277
 2024-02-29 10:28:26 +00:00
Sasha Fonari eb824d5801 Add title to INPUT_PP docs 2024-02-28 12:22:41 -05:00
afonari dc8f9472dd
Merge branch q-e:develop into afonari-develop-patch-46119 2024-02-28 15:46:36 +00:00
afonari d2429b0fcf
Expose title in PP input 2024-02-28 15:45:23 +00:00
Pietro Delugas 43908a3fb5 Merge branch 'develop' into 'develop' 
Removing INPUT_IMPORTEXPORT_BINARY.* and correcting a link ./KCW/Doc/INPUT_kcw.def

See merge request QEF/q-e!2292
 2024-02-28 12:47:27 +00:00
Tone Kokalj 46920df8e6 removing PP/Doc/INPUT_IMPORTEXPORT_BINARY.* files 2024-02-28 08:41:42 +01:00
FangzhouZhao 8fb04601a6 Full spinor with magnetization support for pw2bgw in QE7.2 
To use full spinor + magnetization, no symmetries are allowed. Disabled npool use in write_vkbg
 2024-02-27 13:57:13 -08:00
Tone Kokalj 75b6515890 - aligning PWgui & QE-modes with 7.3.1 
- version update for some INPUT_*.html|txt files
- adding PP/Doc/INPUT_pw2wannier90.html|txt
 2024-02-21 14:38:25 +01:00
fabrizio22 0d87b7f478 update qe version numbers to 7.3.1 2024-02-14 12:16:30 +01:00
Paolo Giannozzi 032ebf7e85 Oops ... leftover using_et removed 2024-02-11 16:22:30 +01:00
Tommaso Gorni f77080d16f Added PP/d3hess to CMake 2024-02-09 15:13:59 +01:00
Paolo Giannozzi d6146e5517 Beta function interpolation routines encapsulated into module beta_mod. 
Important: allocation moved from allocate_nlpot to init_tab_beta
 2024-01-09 15:03:28 +01:00
Paolo Giannozzi 0a085fe9e0 [skip-CI] Usage of tab_beta in pw2gw hidden into subroutine - NO WARRANTY 2023-12-29 14:29:33 +01:00
giannozz 0ad49868d0 Merge branch 'tab_beta' into 'develop' 
Cleanup of code computing and using interpolation table "tab"

Closes #632

See merge request QEF/q-e!2193
 2023-12-28 10:27:45 +00:00
Jae-Mo Lihm ea5b866818 pw2wannier90: Fix a bug in compute_uHu and compute_sHu with DFT+U 2023-12-28 10:27:19 +00:00
giannozz c7e3f5a5fe Merge branch 'pw2wan_fix' into 'develop' 
Various improvements for pw2wannier90

See merge request QEF/q-e!2200
 2023-12-18 16:50:23 +00:00
Jae-Mo Lihm 479134e0dd pw2w90: Fix input docs according to suggestions by Junfeng Qiao 2023-12-18 21:44:50 +09:00
Jae-Mo Lihm c3da5a6d65 pw2w90: Update default of reduce_unk_factor 2023-12-16 20:15:48 +09:00
Jae-Mo Lihm 7254b1625a pw2w90: Print some comments on weird reduce_unk input values 2023-12-16 20:09:14 +09:00
Jae-Mo Lihm 85d75c2ef3 pw2w90: Remove regular_mesh argument 2023-12-16 19:28:47 +09:00
Jae-Mo Lihm 5945a55e0f pw2w90: Fix some typos in pw2wannier90 docs 2023-12-16 19:28:35 +09:00
Paolo Giannozzi fc3f7c5ae6 Merge branch 'develop' of gitlab.com:giannozz/q-e into tab_beta 2023-12-15 15:27:03 +01:00
Pietro Delugas 6c4c7e20ba chore: update processed documentation 2023-12-15 10:44:40 +01:00
Pietro Delugas 071ff0f957 chore: update version headers 
fortran source and documentation tex files
 2023-12-15 09:47:00 +01:00
Junfeng Qiao 76f4bb0f6b Add doc for pw2wannier90.x input parameters 2023-12-13 20:15:36 +01:00
Junfeng Qiao 71a33f805d Add input tag `reduce_unk_factor` 
This allows reducing the realspace grid shape according to user-provided
input. Previously it was hard-coded as 2.
 2023-12-13 19:11:09 +01:00
Junfeng Qiao 36a6969f5c Fix a bug with `atom_proj_ortho = .false.` 
Apply S operator to pseudo wavefunctions |phi> from USPP, when these
|phi>s are not orthonormalized betwen themselves.
Then the projection coefficients are computed by <psi|S|phi>.
 2023-12-13 18:57:44 +01:00
Junfeng Qiao e78f5ff110 Various improvements for QEF/q-e!2126 QEF/q-e!2191 
* support collinear spin when `atom_proj = .true.`
* check array allocation errors
 2023-12-13 17:10:26 +01:00
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
Jae-Mo Lihm f551136d44 pw2w90: Align atom_proj with other parts 2023-12-04 10:56:20 +09:00
Jae-Mo Lihm fc1b208482 pw2w90: Fix atom_proj spacing 2023-12-04 10:30:41 +09:00
Jae-Mo Lihm 688bb69c81 pw2w90: Fix irrbz after merge 2023-12-04 10:07:25 +09:00