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19694 Commits

Author SHA1 Message Date
Paolo Giannozzi f2669d4738 Initial printout moved at the beginning. Should fix issue #306. 2021-04-13 21:49:35 +02:00
Paolo Giannozzi 5c94bda71d Interpolation table for beta functions moved to a separate routine 2021-04-13 19:21:00 +02:00
Paolo Giannozzi 29b8eb1bc2 errore => upf_error 2021-04-09 07:57:24 +02:00
Paolo Giannozzi 1be78cba17 Complete table of tables 2021-04-08 21:57:00 +02:00
Paolo Giannozzi de78d65ae4 TODO list becoming longer and longer 2021-04-08 14:40:24 +02:00
Paolo Giannozzi 5c2f0410c0 One more step towards fully green buildbot? 2021-04-08 14:39:53 +02:00
Paolo Giannozzi eed4dd7e2f Removal of an old CP workaround no longer serving any purpose 2021-04-08 14:38:01 +02:00
Paolo Giannozzi 0abdb7a4bb Simple transport does not depend upon anything 2021-04-07 15:16:37 +02:00
Paolo Giannozzi b7ba7d59df Merge branch 'develop' of https://gitlab.com/max-centre/components/q-e into devel-upflib 2021-04-07 15:06:49 +02:00
Paolo Giannozzi 9f4d481929 Removal of duplicated routine 2021-04-07 15:06:22 +02:00
giannozz 3e455ca625 Merge branch 'devel-upflib' into 'develop' 
More upflib merge - PLEASE CHECK BERRY/EL.FIELDS WITH USPP/PAW

See merge request QEF/q-e!1376
 2021-04-07 06:18:26 +00:00
Ye Luo 9d21c16c1f Merge branch 'develop' into 'develop' 
CMake fixes for shared lib builds and added a CI build for NVHPC

See merge request QEF/q-e!1370
 2021-04-06 19:07:50 +00:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi 70cac71c3d simple_transport was simple but unusable without some small fixes 2021-04-06 15:22:51 +02:00
Paolo Giannozzi f5aa0bead6 Cleanup: sph_dbes1 renamed sph_dbes; some comments added or corrected 2021-04-06 11:06:22 +02:00
Paolo Giannozzi 017d78707a Why PW/src/CMakelist.txt is in PW/ ... ? 2021-04-05 22:23:25 +02:00
Paolo Giannozzi 437f630e80 Removal of duplicated PP code 
*** PLEASE TEST MACROSCOPIC ELECTRIC FIELDS AND BERRY PHASES WITH US-PP ***
 2021-04-05 22:21:48 +02:00
giannozz 60d9c4eb2b Merge branch 'bands_Hx' into 'develop' 
Use commutator subroutines in bands.x

See merge request QEF/q-e!1375
 2021-04-05 14:15:07 +00:00
Jae-Mo Lihm 933eace6e6 Add note on relation of PP/compute_ppsi and LR_Modules/adddvepsi_us.f90 2021-04-05 14:51:32 +09:00
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 de26d71d56 Mention in bands.x DOC that calculated p includes the nonlocal potential contribution. 
(In other words, the calculated matrix elements are the matrix elements of m*v,
not those of the true momentum operator.)
 2021-04-05 13:38:40 +09:00
Jae-Mo Lihm ee6f28a66e Use commutator_Hx_psi in bands.x 2021-04-05 13:23:11 +09:00
Jae-Mo Lihm e6a8770e19 Use bec_type in bands.x 2021-04-05 13:23:11 +09:00
Jae-Mo Lihm 62ae9cda59 In [H,x] commutator routines, make shape(dpsi,2) nbnd_calc(=nbnd_occ), not nbnd 2021-04-05 13:23:11 +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
Paolo Giannozzi 074fe831a3 Calculation of dj_l(x)/dx moved to upflib. There are two routines, one used 
in a single place (bp_calc_btq) but never actually called, one used in CPV.
In upflib instead dj_l(x)/dx is never used because the derivation is done
numerically directtly on the interpolation table. Cleanup and merge needed,
as well as a check on the quality of the numerical differentiation.
Minor fixes to timing printout.
 2021-04-04 19:01:26 +02:00
giannozz cc1182dcc8 Merge branch 'devel-upflib' into 'develop' 
Functions sph_ind and spinor moved to upflib

See merge request QEF/q-e!1374
 2021-04-03 16:24:46 +00:00
Paolo Giannozzi 3196087a73 make.depend again 2021-04-03 17:52:03 +02:00
Paolo Giannozzi d446041642 More circular dependencies: sph_bes 2021-04-03 17:51:18 +02:00
Paolo Giannozzi e75fa1dc75 Release-notes updated 2021-04-03 17:27:38 +02:00
Paolo Giannozzi 710bb524e2 Functions sph_ind and spinor moved to upflib 
Removes circular dependency between upflib and PW/src
Ideally these functions should go into upf_spinorb module
 2021-04-03 17:25:15 +02:00
giannozz 63df1d3af8 Merge branch 'commutator2' into 'develop' 
(Resubmit) Move [H,x] commutator codes from LR_Modules to PW

See merge request QEF/q-e!1373
 2021-04-03 05:59:38 +00:00
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
giannozz 583301fe83 Merge branch 'testsuite_again' into 'develop' 
Small change to test suite to remove bogus discrepancies

See merge request QEF/q-e!1369
 2021-04-02 17:13:15 +00:00
Pietro Delugas 194acab48e Merge branch 'revert-c395d46c' into 'develop' 
Revert "Merge branch 'commutator' into 'develop'"

See merge request QEF/q-e!1372
 2021-04-02 16:38:15 +00:00
Pietro Delugas 78fc480a78 Revert "Merge branch 'commutator' into 'develop'" 
This reverts merge request !1368
 2021-04-02 16:03:58 +00:00
Pietro Delugas c395d46c8d Merge branch 'commutator' into 'develop' 
Move [H,x] commutator codes from LR_Modules to PW

See merge request QEF/q-e!1368
 2021-04-02 16:03:51 +00:00
Paolo Giannozzi 8de3e3bb9d Small change to test suite to remove bogus discrepancies 2021-04-02 10:57:43 +02:00
Jae-Mo Lihm ed37c287b7 Merge remote-tracking branch 'upstream/develop' into commutator 2021-04-02 11:42:33 +09:00
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 e86b3ef7fa Fix problem with iuatswfc in HP 2021-04-02 09:12:01 +09:00
Jae-Mo Lihm 90c1c97eb8 Add tags to gitignore 2021-04-01 18:46:24 +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 21dcc642b5 Remove ofsbeta and setup_offset_beta 2021-04-01 18:45:45 +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 14d32949f6 Remove commutator_Vhubx_psi dependency on LR_Modules (nbnd_occ, dpsi) 2021-04-01 18:45:45 +09:00
Jae-Mo Lihm 63d86146ba Cleanup: trailing whitespaces, remove unneded #if defined(__MPI) 2021-04-01 18:45:45 +09:00
Jae-Mo Lihm e06d5ac014 Remove unused lgamma from commutator_Vhubx_psi 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
giannozz e1e7edea8b Merge branch 'new_pw_mbd_dev_with_stress' into 'develop' 
Adding forces and stress tensor to many-body dispersion (PW)

See merge request QEF/q-e!1367
 2021-04-01 07:27:58 +00:00