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2051 Commits

Author SHA1 Message Date
Jae-Mo Lihm d742ade351 pw2wannier90: Always trim evc and et using excluded_band 2022-02-27 10:23:57 +09:00
Jae-Mo Lihm 023d6e4f3b pw2wannier90: Misc. formatting 2022-02-27 10:00:45 +09:00
Jae-Mo Lihm 65b7456617 pw2wannier90: Remove find_free_unit 2022-02-27 00:09:36 +09:00
Jae-Mo Lihm 4e654e4196 pw2wannier90: Implement pool parallelization in write_unk 2022-02-27 00:07:04 +09:00
Jae-Mo Lihm 0571c5aaf0 pw2wannier90: Fix formatting in write_plot 2022-02-26 23:57:35 +09:00
Jae-Mo Lihm 7e8e51595c pw2wannier90: Refactor write_plot. Use pointer to remove reduce_unk branching. 2022-02-26 23:52:51 +09:00
Jae-Mo Lihm 4f8229ba59 pw2wannier90: Refactor write_plot. Remove noncolin branches 2022-02-26 23:38:57 +09:00
Jae-Mo Lihm 844e5776e7 pw2wannier90: Modularize printing progress 2022-02-26 22:55:08 +09:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Lorenzo Paulatto (naquite) ca574ef6b8 A couple of missing changes in the exampel for previous commit 2022-02-15 14:36:50 +01:00
Lorenzo Paulatto (naquite) 23ffa0f94d Courtesy of Prasenjit Ghosh: bugfix of the "additional k-points" mechanism to add zero-weight k-points for SCF calculation of band structure. 
A couple more fixes in plotbands.x to correctly take into account firstk and lastk parameters
 2022-02-15 14:10:45 +01:00
Paolo Giannozzi 0efcdee051 Return in main not valid syntax 2022-01-30 18:01:14 +01:00
giannozz d3c8cd03eb Merge branch 'band_interpolation' into 'develop' 
Band structure interpolation

See merge request QEF/q-e!1706
 2022-01-28 08:20:05 +00:00
Ivan Carnimeo 6ab6bef644 xml files compressed in the example 2022-01-21 17:57:31 +01:00
Ivan Carnimeo e40fa248a3 Example exx_interpolated_bands_example added 2022-01-21 17:35:39 +01:00
Ivan Carnimeo 69bcb03bd6 Example files deleted 2022-01-21 17:21:57 +01:00
Ivan Carnimeo 3489f9ec00 links added to documentation 2022-01-21 17:21:00 +01:00
Ivan Carnimeo 4a6ce35c51 some more documentation 2022-01-21 15:07:44 +01:00
Ivan Carnimeo 9aae9eed6f added some band_interpolation documentation 2022-01-21 13:55:39 +01:00
Ivan Carnimeo dc4b64ef63 Default added for Roughness function coefficients 2022-01-21 11:16:48 +01:00
Ivan Carnimeo 739180be38 Some more output formatting 2022-01-21 09:35:54 +01:00
Ivan Carnimeo 1a3858ead4 Some cleanup and output formatting 2022-01-21 09:21:16 +01:00
Ivan Carnimeo 43337fbe8d global variables used in routines 2022-01-20 19:56:46 +01:00
Ivan Carnimeo 9f2b5dd8c4 fourierdiff in fouriermod, fourierdiffmod removed 2022-01-20 19:38:34 +01:00
Ivan Carnimeo a7d7ae18bf Some code refactoring and modules reorganization 2022-01-20 19:35:05 +01:00
Ivan Carnimeo fd8699db75 band_interpolation input with namelists and cards 2022-01-20 16:41:44 +01:00
Ivan Carnimeo 73235b943c FIX: compilation 2022-01-19 12:20:03 +01:00
Paolo Giannozzi 79e75b908c More removal of spline interpolation for PPs 2022-01-13 22:42:57 +01:00
Ivan Carnimeo 7f66030051 Adding documentation 2022-01-12 17:45:58 +01:00
Ivan Carnimeo 3dc0519450 Renaming Shepard to IDW and some changes to input 2022-01-12 17:43:20 +01:00
Ivan Carnimeo dcd66c6d39 Some input redundancy removed (globalmod) 2022-01-12 12:53:57 +01:00
Ivan Carnimeo 6fdb134bc5 Band interpolator added 2022-01-12 12:36:21 +01:00
Paolo Giannozzi 10e57e6e64 Added test for GTH pseudopotentials 2022-01-09 22:44:58 +01:00
giannozz f74302085e fox replacement 2022-01-05 14:33:44 +00:00
Minoru Otani 2d7524a3a9 fix CMakeLists.txt 2021-12-29 16:08:39 +09:00
Minoru Otani 397039d288 fix PP/CMakeLists.txt 2021-12-29 16:08:39 +09:00
Yuichi Motoyama c0a20cd78e cmake for pprism.x 2021-12-29 16:08:39 +09:00
Satomichi Nishihara 58c29c748a fix chdens_bspline 2021-12-29 16:07:12 +09:00
Satomichi Nishihara 9c329edb7c update make.depend 2021-12-29 16:07:11 +09:00
Satomichi Nishihara 0d7d749371 merge RISM-code 2021-12-29 16:07:10 +09:00
Ye Luo 6a0d4bbc7f Reduce duplicated lists. 2021-12-22 11:17:26 -06:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Paolo Giannozzi d1408d1b48 Final tweaking to pw2gw: remove all "(a,b)" formats 2021-12-20 15:08:34 +01:00
Tone Kokalj c6c31ddc58 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2021-12-18 20:52:35 +01:00
Tone Kokalj a7733a017d version set to 7.0 2021-12-18 20:16:18 +01:00
Paolo Giannozzi 2f22deedac More pw2gt tweaking: use free format for reading 2021-12-17 21:45:06 +01:00
giannozz 6551b7ad43 Simple output file for noncollinear case was not correct 2021-12-16 19:58:35 +00:00
Sasha Fonari 36e78d6bb5 Remove space 2021-12-10 09:27:56 -05:00
Sasha Fonari 232ca310f9 Add polaron freqs to epsr dat file in epsilon.x 2021-12-10 09:24:18 -05:00
Paolo Giannozzi 64a8949a47 Comment line that was supposed to be commented 2021-12-09 14:33:17 +01:00
Paolo Giannozzi 849c830cb0 ELF for nspin=1 was wrong in v.6.8 
The extension of ELF to spin-polarized cases had broken ELF in v.6.8.
Not sure it is correct now (just less wrong) due to absence of tests
 2021-12-09 14:28:37 +01:00
Sasha Fonari 32afac6b94 Add explanation to the epsilon.x when reporting metal 2021-12-01 08:39:32 -05:00
Paolo Giannozzi 61fee6a408 CMake updated (maybe) 2021-11-29 14:18:17 +01:00
Paolo Giannozzi 76d3de1140 Version number pushed, CMake version specified 2021-11-29 14:13:36 +01:00
Paolo Giannozzi 4f650fd170 Added a new file converter and an example of postprocessing 2021-11-27 22:08:18 +01:00
giannozz 524b2887f1 Merge branch 'spinorb' into 'develop' 
Spin_orbit cleanup (again)

See merge request QEF/q-e!1632
 2021-11-25 10:09:25 +00:00
Jae-Mo Lihm d16c9b0f4f pw2wannier90: Remove utility_read_wfc_from_pool, replace with utility_setup_wfc_and_pw 
utility_setup_wfc_and_pw is a wrapper for three things:
1) Calculation of local k index from global k index,
2) Reading wavefunction at k,
3) Setup npw and igk_k
 2021-11-22 23:39:15 +09:00
Jae-Mo Lihm a30c420b21 pw2wannier90: pool parallelization for dmn 
compute_dmn loops over 1) irreducible k points, and 2) symmetries,
not regular k points like other routines.
In this implementation, I distributed the irreducible k points among pools.
 2021-11-22 23:25:37 +09:00
Jae-Mo Lihm 2bc6ba6148 pw2wannier90: More cleanup of compute_dmn 2021-11-21 22:59:39 +09:00
Jae-Mo Lihm 95b4e36c30 pw2wannier90: Simplify exclude_bands in compute_dmn 2021-11-21 22:23:22 +09:00
Jae-Mo Lihm 0d1745045d pw2wannier90: More cleanup for compute_dmn 2021-11-21 21:57:50 +09:00
Jae-Mo Lihm 349adbb125 pw2wannier90: Cleanup of compute_dmn 2021-11-21 21:35:32 +09:00
Jae-Mo Lihm cc28c62442 pw2wannier90: Misc. formatting changes to write_parity 2021-11-21 20:18:40 +09:00
Jae-Mo Lihm 6402c0547b pw2wannier90: Pool parallelization for unkg (write_parity) 2021-11-21 20:13:41 +09:00
Jae-Mo Lihm f19c543347 pw2wannier90: More refactoring of write_parity 
evc collection mechanism is simplified
 2021-11-21 20:13:41 +09:00
Jae-Mo Lihm 11cceefe84 pw2wannier90: Refactor write_parity 
1. Use for loop instead of repeating
2. Use mill instead of transforming g to crystal coordinates (they are the same)
 2021-11-21 20:13:41 +09:00
Jae-Mo Lihm b1426fd1a7 pw2wannier90: Fix write_parity for LSDA spin down 2021-11-21 20:13:41 +09:00
Jae-Mo Lihm e862d10b2f pw2wannier90: Fix bug in writing eig with pools 2021-11-21 20:13:41 +09:00
Pietro Delugas 5f9ebda198 Merge branch 'Vxc_on_gpu2' into 'develop' 
Vxc on gpu

See merge request QEF/q-e!1630
 2021-11-20 16:34:19 +00:00
Paolo Giannozzi 92eeab1297 Spin_orbit cleanup 
Module "spin_orb" merged into "noncollin_module": there is little logic in
having two small modules ("upf_spinorb" is the other one) for a handful of
spin-orbit related variables. Morever "noncollin_module" and "spin_orb" are
almost everywhere USEd together.
BEWARE: may break external codes using QE routines.
 2021-11-15 09:40:07 +01:00
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
fabrizio22 882770f20f Vxc_acc - lda-lsda xc interface 2021-11-11 11:41:06 +01:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Paolo Giannozzi 92e2238e35 More spin-orbit cleanup 
I didn't like the way spin-orbit-related variables were distributed between
upflib and the main code. Now upflib has an internal flag for spin-orbit
calculations, set when variables are allocated to the same value as in the
main code (and not the oher way round). Given the small number of variables
left in spin-orbit modules in upflib and in the main code, I think that both
should be merger into the "uspp" and "noncolin" modules, respectively.
 2021-10-24 10:22:44 +02:00
Paolo Giannozzi 8a41cfca09 make.depend updated 2021-10-22 10:25:36 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
Ye Luo da7468e23f Merge branch 'us_acc' into 'develop' 
USPP managed with OpenACC

See merge request QEF/q-e!1543
 2021-10-21 21:21:59 +00:00
Paolo Giannozzi 092bf5c2c5 Merge branch 'develop' of https://gitlab.com/QEF/q-e into us_acc 2021-10-19 10:00:25 +02:00
Paolo Giannozzi 75a783a2ef Oops ... bad check 2021-10-18 18:02:53 +02:00
Paolo Giannozzi cc6bb68bac Merge branch 'develop' of gitlab.com:giannozz/q-e into bader 2021-10-17 09:37:51 +02:00
ramirezfranciscof e65c327527 New PP functionality 2021-10-14 18:30:38 +02:00
giannozz cfd8409e39 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/make.depend
#   PP/src/make.depend
 2021-10-07 08:41:00 +00:00
giannozz e5771b05a0 Merge branch 'rmmdiis_elena_merge_request' into 'develop' 
Optimized gram-schimdt routines and reorganization of routines in KS_Solver/DENSE

See merge request QEF/q-e!1578
 2021-10-04 13:48:29 +00:00
giannozz 42674ef499 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/lanczos_k.f90
#   GWW/head/solve_head.f90
#   LR_Modules/lr_sm1_psi.f90
#   PP/src/projwfc.f90
 2021-09-28 19:00:39 +00:00
Pietro Delugas 2af7d4fa07 moving gram schmidt and rotate routined to dense 
* complete the move of various files from in KS_Solvers/DENSE
* define an interface for rotate routines and an header file
* still to do unify the many rotate routines in the KS_Solvers/DENSE
 2021-09-26 20:07:50 +02:00
giannozz 3f19bb42ae Merge branch 'spin_clean' into 'develop' 
Cleanup of unused spin-orbit variables

See merge request QEF/q-e!1569
 2021-09-23 19:27:49 +00:00
Iurii Timrov 2612a299f0 PDOS (diag_basis=.true.) : minor change that treats better cases 
when there is no need to diagonalize the occupation matrix (because
they are already diagonal).
 2021-09-23 17:04:41 +02:00
Paolo Giannozzi f8e618e62e Cleanup of unused spin-orbit variables 2021-09-23 17:01:05 +02:00
giannozz f36364e14a Merge branch 'fix_pdos' into 'develop' 
Generalization of the projwfc.x program

See merge request QEF/q-e!1565
 2021-09-21 19:43:00 +00:00
Iurii Timrov 69c99c785b Generalization of the projwfc.x program 2021-09-21 19:42:59 +00:00
Paolo Giannozzi 15b9fedc9d Fixed dimension increased 2021-09-21 07:36:02 +02:00
Paolo Giannozzi 13d7b92d43 Oops ... name change needed in many more places 2021-09-16 10:02:39 +02:00
Paolo Giannozzi 5dded38880 Plotband problem 
================
plotband.x was not correctly plotting the bands under some not-so-special
circumstances. The problem was the redefinition of "dxmod_save", used to
figure out whether the line is continuous or not. If a too small value of
"dxmod_save" is assumed, all subsequent points collapsed into the same one
 2021-09-14 12:01:12 +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
Sasha Fonari cfe899f0d7 Close lowdin file if wrote to it 2021-09-01 14:19:56 -04:00
Sasha Fonari db8b54e746 Fix spaces 2021-09-01 11:27:01 -04:00
Sasha Fonari 702cea910e Expose filowdin in projwfc to request to dump Lowdin charges to a file 2021-09-01 11:19:46 -04:00
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
giannozz 891b2a3cba Merge branch 'open_grid_109' into 'develop' 
Add an input keyword `overwrite_prefix` for open_grid

See merge request QEF/q-e!1526
 2021-08-12 06:20:45 +00:00
Junfeng Qiao f0e9e696f5 Add an input keyword `overwrite_prefix` 
This allows using the original `prefix` instead of appending a `_open`.
 2021-08-04 21:06:13 +02:00
FangzhouZhao 3fdfff11b3 Added cite articles 2021-08-03 23:46:03 -05:00
Paolo Giannozzi 4b6963f980 Unnecessary and incorrect call removed 2021-07-22 17:52:29 +02:00
Paolo Giannozzi 85b87acfea Some cleanup 2021-07-22 11:13:26 +02:00
Paolo Giannozzi 1809fe1e48 Updated addcore and punch_plot 2021-07-19 18:08:39 +02:00
Paolo Giannozzi 1518a16984 More small fixes 2021-07-17 09:58:25 +02:00
Paolo Giannozzi 9c66e0e748 Formats 2021-07-17 08:28:34 +02:00
Paolo Giannozzi 61153f92a1 WIP: Poor-man's all-electron charge reconstruction for Bader analysis 2021-07-16 22:08:28 +02:00
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
Ye Luo 48cf6c3bf3 Fix CMake multi inclusion. 2021-07-15 23:16:54 -05:00
Paolo Giannozzi ccf9b79e50 Reference to mpi "world" communicator removed from CUDA summary 2021-07-15 18:03:43 +02:00
Paolo Giannozzi bc80abbe72 Documentation again 2021-07-14 14:29:49 +02:00
Ye Luo 3e0102c194 -cuda is needed for NVTX lib. 2021-07-08 00:53:05 -05:00
Pietro Delugas e6f08b8153 make d_matrix_so use rot_ylm and lmaxx from upflib 
this fixes a small issue in d_matrix_so.
Still to check for similar issues in PP directory
 2021-07-05 11:49:35 +02:00
fabrizio22 81882f1680 libxc-more - possible qe-libxc conflicts fixed 4 2021-06-30 16:27:51 +02:00
Ye Luo a4c6bfaa99 Move Modules/wrappers.f90 to UtilXlib/clib_wrappers.f90 2021-06-19 19:44:23 -05:00
Jae-Mo Lihm 33e5b5c127 pw2wannier90: Bugfix in mmn + pool + magnetism + uspp 
Bugs were found by running in gcc.
 2021-06-06 13:24:58 +09:00
Jae-Mo Lihm 39c2e146f9 pw2wannier90: Bugfix in SCDM and opening files 
Bugs were found by running in gcc.
 2021-06-06 12:57:47 +09:00
H. Lee 43bc659c09 Minor fix in compute_ppsi 2021-05-25 07:13:56 +02:00
giannozz d0cbba09f7 Merge branch 'devel-upflib' into 'develop' 
Spherical harmonics rewritten

See merge request QEF/q-e!1402
 2021-05-02 08:41:55 +00:00
Paolo Giannozzi 34e30131c4 Derivatives of spherical harmonics (dylmr2*f90) moved to upflib/ 
Makefiles and dependencies updated
 2021-05-02 09:20:21 +02:00
Jae-Mo Lihm fe797f9c9f Misc change in pw2wannier90 2021-05-02 11:29:04 +09:00
Jae-Mo Lihm c4a9f7dd1a Bugfix in pw2wannier90 compute_orb with LSDA 2021-05-02 11:25:01 +09:00
Jae-Mo Lihm e77f20633e pw2wannier90: Cleanup SCDM 2021-05-01 12:20:38 +09:00
Jae-Mo Lihm c824589e20 pw2wannier90: Merge SCDM for collinear and noncollinear. Pool implemented for both. 2021-05-01 12:13:53 +09:00
Jae-Mo Lihm 5ccf2b2b3f pw2wannier90: Print pivot positions for SCDM 2021-05-01 11:43:35 +09:00
Jae-Mo Lihm 9a9557f643 pw2wannier90: Pool parallelization for SCDM amn (spinor not yet) 2021-05-01 11:23:01 +09:00
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
Paolo Giannozzi 5abd565a2d Doc updated 2021-04-26 19:44:14 +02:00
giannozz 09d80fc81b Merge branch 'develop' into 'develop' 
metaGGA & hybrid functional support for BerkeleyGW, including spinor support

See merge request QEF/q-e!1397
 2021-04-26 17:39:13 +00:00
Paolo Giannozzi 35b242c310 Some more cleaning 2021-04-26 18:43:18 +02:00
Jae-Mo Lihm 55e1e50a8b pw2wannier90: More cleanup for SCDM regarding psic 2021-04-25 23:03:14 +09:00
Jae-Mo Lihm f6e14976ae pw2wannier90: More cleanup for SCDM regarding pivot points 2021-04-25 22:57:13 +09:00
Jae-Mo Lihm cdc46b48b2 pw2wannier90: More cleanup for SCDM 2021-04-25 22:00:14 +09:00
Jae-Mo Lihm 90a6e67004 pw2wannier90: Cleanup SCDM. Remove numbands, replace with num_bands 2021-04-25 09:57:29 +09:00
Jae-Mo Lihm e88b7f1cf8 pw2wannier90: Cleanup SCDM 2021-04-25 09:56:29 +09:00
FangzhouZhao 4a6826601a metaGGA hybrid functional support for BGW, including spinor 2021-04-24 01:50:19 -05:00
FangzhouZhao ad3199f1f2 test 4 2021-04-23 20:45:26 -05:00
FangzhouZhao f419b20d7f test 3 2021-04-23 18:00:24 -05:00
FangzhouZhao 4fede68864 test change back 2021-04-23 17:08:22 -05:00
FangzhouZhao 5927167b60 metaGGA hybrid functional support for BGW, including spinor 2 2021-04-23 15:44:36 -05:00
FangzhouZhao 03089fa587 metaGGA hybrid functional support for BGW, including spinor 2021-04-23 14:16:49 -05:00
Paolo Giannozzi dbab41c2bf Cleaning the cleaning 
Compilation glitches, make.depend spurious file, missing alignment added to
read_file_new; found the missing alignment in variable-cell CP (in newinit)
 2021-04-23 20:36:18 +02:00
Paolo Giannozzi 88b5c8a05c More CUDA cleanup: g, gg 
Module "gvect_gpum" deleted, replaced with copy of g, gg onto g_d, gg_d after
initialization of G-vectors, analogously to what is done with mill and mill_d.
NOTA BENE 1: it is not yet possible to move module recvec_subs into recvec and
make g_d and gg_d (and possibly other variables as well) "protected" variables,
because ggen is called, only once, in exx_bands, with a different set of
variables, and the code that does that is totally obscure :-(
NOTA BENE 2: I suspect that somewhere in CP G-vectors have to be rescaled for
variable-cell calculations, but I don't know where this is done. If not fixed,
this might break CP on GPU for variable-cell calculations.
 2021-04-23 19:07:27 +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
Paolo Giannozzi 3ac8ba4325 Small documentation updates 2021-04-19 22:46:02 +02:00
Jae-Mo Lihm e009427848 pw2wannier90: Use zgemm instead of zdotc in amn 2021-04-16 18:33:32 +09:00
Jae-Mo Lihm 62f21b96d4 pw2wannier90: Replace any_uspp with okvan. They are the same things. 2021-04-16 17:33:27 +09:00
Jae-Mo Lihm 6459e72157 pw2wannier90: Unify printing of k point progress 2021-04-16 17:25:53 +09:00
Jae-Mo Lihm 1c59fedf45 pw2wannier90: Add comments and cleanup in compute_orb and compute_shc 2021-04-16 17:15:22 +09:00
Paolo Giannozzi 63874463bb Dependencies updated, cleanup 2021-04-16 07:44:04 +02:00
Jae-Mo Lihm 164116bb72 pw2wannier90: Use <k+b1|k+b2> = [<k+b2|k+b1>]* to speedup compute_orb. 2021-04-15 17:13:16 +09:00
Jae-Mo Lihm 34d6304be4 pw2wannier90: Use dot_product instead of zdotc in spin 2021-04-15 16:57:53 +09:00
Jae-Mo Lihm 63ae68d4d4 pw2wannier90: Use zgemm instead of zdotc in mmn 2021-04-15 16:53:58 +09:00
Jae-Mo Lihm 252368d502 pw2wannier90: Use zgemm instead of zdotc in compute_orb 2021-04-15 16:43:05 +09:00
Paolo Giannozzi 7329909ad9 Renaming of some routines for atomic wavefunctions: 
tab_atwfc[_d] is the interpolation table;
It is computed in init_tab_atwfc;
interpolation takes place in interp_atwfc[_gpu].
 2021-04-15 09:40:53 +02:00
Jae-Mo Lihm 2cc630e619 pw2wannier90: All u_kb are now only for included bands. 2021-04-15 15:43:11 +09:00
Jae-Mo Lihm 38f2d29654 pw2wannier90: Exclude bands from the beginning in orb and shc 2021-04-15 15:41:11 +09:00
Jae-Mo Lihm 739ddfcc87 pw2wannier90: Exclude bands from the beginning in mmn. 2021-04-15 15:31:01 +09:00
Jae-Mo Lihm 271bb4df1a pw2wannier90: Add and clean clocks 2021-04-15 15:10:14 +09:00
Paolo Giannozzi f2669d4738 Initial printout moved at the beginning. Should fix issue #306. 2021-04-13 21:49:35 +02:00
Jae-Mo Lihm da386475c4 pw2wannier90: Add errore for scdm .AND. pools, because it is not implemented. 2021-04-08 19:40:05 +09:00
Jae-Mo Lihm c31cafe99b pw2wannier90: Implement pool parallelization in compute_shc 2021-04-08 19:31:10 +09:00
Jae-Mo Lihm fb5e9fe970 pw2wannier90: Modularize opening of output files 2021-04-08 19:31:10 +09:00
Jae-Mo Lihm df5bc2d8b8 pw2wannier90: Implement pool parallelization in compute_orb 2021-04-08 19:31:10 +09:00
Jae-Mo Lihm ccfef17b28 pw2wannier90: Implement pool parallelization in compute_spin 2021-04-08 19:31:06 +09:00
Paolo Giannozzi 0abdb7a4bb Simple transport does not depend upon anything 2021-04-07 15:16:37 +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
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
Jae-Mo Lihm 65b2d27931 pw2wannier90: Use utility_write_array in compute_spin 2021-04-06 16:28:53 +09:00
Jae-Mo Lihm 3b58de9348 pw2wannier90: Cleanup compute_spin 2021-04-06 16:28:43 +09:00
Jae-Mo Lihm 62f9574884 pw2wannier90: Implement pool parallelization in compute_amn 2021-04-06 16:05:11 +09:00
Jae-Mo Lihm 0ae7440395 pw2wannier90: Reduce number of mp_sum calls in compute_amn. 2021-04-06 15:47:44 +09:00
Jae-Mo Lihm 7f1f9a7dba pw2wannier90: Add comment on n_proj and n_wannier 2021-04-06 14:07:46 +09:00
Jae-Mo Lihm b336c741db pw2wannier90: Cleanup compute_amn 2021-04-06 14:07:33 +09:00
Jae-Mo Lihm 345335c46b pw2wannier90: Deprecate old_spinor_proj 
Seems to be already broken: subroutine orient_gf_spinor accesses
gf_spinor(npol*npwx, npol*n_proj), but gf_spinor is allocated
as (2*npwx,n_proj).
 2021-04-06 13:52:56 +09:00
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 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 34cbe15acc pw2wannier90: subtract (ikstart-1) right after global_kpoint_index 
ikstart /= 1 only for lsda with spin down.
 2021-04-04 23:31:38 +09:00
Jae-Mo Lihm 1b8cce6518 pw2wannier90: Pool parallel in write_eig 2021-04-04 23:26:01 +09:00
Jae-Mo Lihm e045bebddc pw2wannier90: Pool parallelization in compute_mmn 2021-04-04 23:16:22 +09:00
Jae-Mo Lihm 3061bf4ebc pw2wannier90: Fix bug in mmn on becp2%k 2021-04-04 00:49:29 +09:00
Jae-Mo Lihm 925f4a8032 pw2wannier90: Use utility_compute_u_kb in compute_mmn 
gamma_only case implemented in utility_compute_u_kb.
 2021-04-03 15:04:17 +09:00
Jae-Mo Lihm 21b916c3a3 pw2wannier90: Move utility_compute_u_kb inside module, enable bec calculation. 
This is needed to have optional argument.
 2021-04-03 14:29:28 +09:00
Jae-Mo Lihm b2513cfbfc pw2wannier90: Cleanup loop of compute_mmn 2021-04-03 13:59:03 +09:00
Jae-Mo Lihm 199ece9196 pw2wannier90: Use bec_type in compute_mmn 2021-04-03 13:56:53 +09:00
Jae-Mo Lihm 7181d1887e pw2wannier90: Remove computing H|u_k+b> from utility_compute_u_kb 2021-04-03 12:16:13 +09:00
Jae-Mo Lihm 9636d7bbd9 pw2wannier90: Use new compute_u_kb routine in compute_shc 2021-04-02 21:39:50 +09:00
Jae-Mo Lihm 5c9040f8e8 pw2wannier90: Cleanup compute_orb 2021-04-02 21:34:45 +09:00
Jae-Mo Lihm a1d4a82dd0 pw2wannier90: Modularize u_k+b and H*u_k+b. Optimize compute_orb 
In compute_orb, u_k+b was being calculated nnb+nnb^2 times.
Now, we calculate them only nnb time and save them.
Inside the loop, the saved values are copied and used.
 2021-04-02 20:59:52 +09:00
Jae-Mo Lihm 22aa57892b pw2wannier90: Add clocks to compute_spin and compute_orb 2021-04-02 19:55:16 +09:00
Jae-Mo Lihm 4b7043be85 pw2wannier90: Modularize writing of uXu and sXu. 2021-04-02 19:32:54 +09:00
Paolo Giannozzi ca81bb2476 Dependencies updated, obsolete reference removed (fix compilation of ld1) 2021-03-30 07:59:10 +02:00
giannozz 083a81a3da Merge branch 'devel-upflib' into 'develop' 
Alignment to upflib

See merge request QEF/q-e!1365
 2021-03-29 19:56:10 +00:00
Paolo Giannozzi 0993320ece Small errors in documentation and examples 2021-03-27 10:05:38 +01:00