scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
20,507 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

1192 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 48cf6c3bf3 Fix CMake multi inclusion. 2021-07-15 23:16:54 -05:00
giannozz 55f285685c Merge branch 'doc-again' into 'develop' 
Doc and misc small problems

Closes #351

See merge request QEF/q-e!1494
 2021-07-15 17:53:34 +00:00
Paolo Giannozzi 27afde2381 Some more updates to a desperately incomplete documentation 2021-07-15 18:52:03 +02:00
H. Lee 9ca153f9a1 Quick fixes in PHonon 2021-07-14 22:43:37 +02:00
giannozz 2cc4e65540 Merge branch 'develop' into 'develop' 
changing how the QE interface toward EPIq reads the wavefunctions

See merge request QEF/q-e!1474
 2021-07-05 14:19:09 +00:00
giannozz 284743a883 Merge branch 'develop' into 'develop' 
Electron-phonon with non-collinear magnetism

See merge request QEF/q-e!1389
 2021-07-04 17:58:47 +00:00
babby 690ff6db67 changing how the QE interface toward EPIq read the wavefunctions fixed 2021-07-02 15:46:34 +02:00
babby 881980158c changing how the QE interface toward EPIq read the wavefunctions 2021-07-02 14:16:08 +02:00
Lorenzo Paulatto e82560e935 Merge branch 'develop' of gitlab.com:QEF/q-e into requests 2021-06-24 08:59:23 +02:00
Lorenzo Paulatto 586a87f7ee q2r produces dynamical matrix files that cannot be read for ibrav=-12 
and -13 because no there is no space between fields
 2021-06-24 08:56:47 +02:00
Ye Luo a4c6bfaa99 Move Modules/wrappers.f90 to UtilXlib/clib_wrappers.f90 2021-06-19 19:44:23 -05:00
Lorenzo Paulatto 260eec4015 Added initialization of para_diag to hdiag (it is called before setup_nscf... 2021-06-18 15:02:03 +00:00
Lorenzo Paulatto (naquite) 19a3230840 I had removed the wrong line before! 2021-06-18 15:17:08 +02:00
Lorenzo Paulatto (naquite) ae152872ba Forgot to remove para_diag from hdiag 2021-06-18 14:34:24 +02:00
Lorenzo Paulatto (naquite) b6dc89d425 Moved initialization of para_diag to dhdrhopsi.f90 2021-06-18 14:20:04 +02:00
Lorenzo Paulatto (naquite) fb2b691523 Added initialization of para_diag to hdiag (it is called before setup_nscf when doing Raman calculations) 
Also refactored the code to use the same preconditioning as the main pw code and to remove the GOTO/CONTINUE syntax
 2021-06-18 14:12:49 +02:00
Paolo Giannozzi 2507b38fcd make.depend updated 2021-06-05 18:00:29 +02:00
Oscar Baseggio a93c4b118f remove a duplicate routine 2021-05-28 16:26:09 +02:00
Ye Luo bcec46e658 Add missing PHonon executables. 2021-05-24 14:17:29 -05:00
Paolo Giannozzi 55d607a780 Noncolinear / spinorbit electron phonon disabled 2021-05-11 13:32:52 +02:00
Paolo Giannozzi b07e1754c1 alpha2f.x does not read the input 
The newly added alpha2f.x code expects a simple namelist at the end of the
regular input for the electron-phonon case. This does not work for two reasons:
- input is not available from unit 5, but from unit "qestdin"
- unit qestdin is closed by the code reading the phonon data (phq_readin)
Workaround (very unsatisfactory):
- input is read from qestdin, and
- phq_readin does not close qestdin
Not sure about side effects. Might fix issue #322.
 2021-05-08 20:36:13 +02:00
giannozz b0ce9de399 Merge branch 'cudaclean_again' into 'develop' 
More CUDA cleanup: g, gg

See merge request QEF/q-e!1398
 2021-04-27 19:19:34 +00:00
giannozz ebf9611dac Merge branch 'qe-emacs-mode' into 'develop' 
Further improvements of *.def files and QE_emacs-modes

See merge request QEF/q-e!1396
 2021-04-26 17:30:13 +00:00
Paolo Giannozzi 35b242c310 Some more cleaning 2021-04-26 18:43:18 +02:00
Tone Kokalj 824b572e91 - a first version of the INPUT_Q2H.def file 
- slight improvements of INPUT_MATDYN.def and a few typos elsewhere
 2021-04-22 16:24:04 +02:00
Paolo Giannozzi af4b1d5816 Some more CUDA cleaning: 
- removal of old PGI workaround in stress that does not seem to be any longer relevant
- removal of using_mill*
 2021-04-21 22:04:18 +02:00
Tone Kokalj bf8424468c typo corrections 2021-04-21 11:32:07 +02:00
Oliviero_Bistoni d68a102ebc Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2021-04-21 11:31:59 +02:00
Tone Kokalj 13d398b035 1. a first version of the INPUT_MATDYN.def file 
2. updating QE-emacs-modes
3. some modifications to *.def files
 2021-04-20 20:35:53 +02:00
Oliviero_Bistoni af5ddfb68c Electron-phonon with non-collinear magnetism 2021-04-16 17:52:44 +02:00
Jae-Mo Lihm 743cdfc72c Make explcit that we pass only dpsi(:, 1:nbnd_occ) to commutator_Hx_psi 2021-04-05 14:10:27 +09:00
Jae-Mo Lihm 9f3f6384b9 Make [H,x] commutator work for arbitrary direction 
Previously, it assumed crystal coordinate at(:,1) or at(:,2) or at(:,3).
Now, it accepts vpol(1:3) as input.
 2021-04-05 13:22:23 +09:00
Jae-Mo Lihm e59e176fcd Revert "Merge branch 'revert-c395d46c' into 'develop'" 
This reverts commit 194acab48e, reversing
changes made to c395d46c8d.
 2021-04-03 12:26:30 +09:00
Pietro Delugas 78fc480a78 Revert "Merge branch 'commutator' into 'develop'" 
This reverts merge request !1368
 2021-04-02 16:03:58 +00:00
Jae-Mo Lihm 023fe5c89f Move commutator_Hx from LR_Modules to PW. Update make.depend 2021-04-02 10:46:26 +09:00
Jae-Mo Lihm 27dd382b82 Rename indv_ijkb0 to ofsbeta. 
See https://gitlab.com/QEF/q-e/-/issues/184.
 2021-04-01 18:45:47 +09:00
Jae-Mo Lihm 5b633e07dd Remove ofsbeta of LR_Modules, use indv_ijkb0 of module uspp instead. 2021-04-01 18:45:45 +09:00
Jae-Mo Lihm ba3d06b8d2 Remove iuatwfc, iuatswfc from commutator_Vhubx_psi 2021-04-01 18:45:41 +09:00
Ye Luo c22457a7f1 Handle module dependency for NVHPC. 2021-03-11 00:37:48 -05:00
afonari 901ba01a7d Update comments in matdyn.f90 2021-03-03 12:36:09 +00:00
afonari 0f65c4ac7c Use Gaussian broadening in matdyn.f90 if degauss is set 2021-03-02 19:46:09 +00:00
giannozz 3bab317b42 Merge branch 'apply_dpot' into 'develop' 
Add wrapper for cft_wave + apply_dpot

See merge request QEF/q-e!1340
 2021-02-23 17:31:52 +00:00
Jae-Mo Lihm e6182ea905 Add wrapper for cft_wave + apply_dpot 2021-02-23 17:31:52 +00:00
fabrizio22 a33f94f6c6 qe_erf to erf in atomic PP PHonon 2021-02-18 17:24:28 +01:00
Paolo Giannozzi 4a337f742b Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-02-15 08:47:55 +00:00
Samuel Ponce 901629f2fe Wrong ordering in rigid.f90 
dyn(3,nat,3,nat) ==> dyn(3,3,nat,nat)
 2021-02-04 08:43:12 +01:00
Samuel Ponce df716117b5 Should not modify geg. 2021-02-03 14:56:16 +01:00
Samuel Ponce 1dd58d7e92 Bug fix and cleaning of rigid.f90 
There was a 2pi/a factor missing in the case of loto_2d = .true. missing.
This was found and explained in the preprint by M. Royo and M. Stengel [https://arxiv.org/abs/2012.07961].

Cleaning of the routine as well as addition of comments.
Removal of at(3,3) from the input variables.
Because intent(in) was not used, it was not detected that at(3,3) was not an input of the routine.
Also some reshuffling of terms to make them (hopefully) more clear.
 2021-02-03 12:34:49 +01:00
Paolo Giannozzi 471da0ab46 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-23 19:28:44 +00:00