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2051 Commits

Author SHA1 Message Date
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
Paolo Giannozzi 6a01a08954 In projwfc.x,t he number of atomic wavefunctions can be recomputed instead of 
being read from file. In this way, the set of atomic wavefunctions used in the
scf calculation and those used in the projection calculations are disentangled
 2021-03-14 22:07:02 +01:00
Paolo Giannozzi 3d5c0944cd Some more cleanup. The max number nwfcm of radial wavefunctions per atom is 
now computed once together with other dimensions in uspp_params inside
upflib instead of being computed N times here and there.
 2021-03-04 17:37:15 +01:00
Paolo Giannozzi f8d8dcf2d4 Obsolete xctest.f90 removed (was breaking cmake as well) 2021-03-03 08:54:12 +01:00
Paolo Giannozzi 0d34ae7a4f Dependencies of PP upon CPV must not exist 2021-03-02 18:08:50 +00:00
Paolo Giannozzi 2f052924e3 The variable nsp (number of atomic species) in upflib/ is consistently used 
from module and no longer passed as argument. Several calls slightly changed.
See file TODO for next steps
 2021-02-27 19:59:17 +00:00
Andrea Ferretti 852d26c2e6 cmake fixed for dftd3 and PP (upflib was offending) 2021-02-23 15:55:24 +01:00
Andrea Ferretti 8f5c7702c8 Merge branch 'develop' into devel-upflib 2021-02-23 15:27:13 +01:00
fabrizio22 a33f94f6c6 qe_erf to erf in atomic PP PHonon 2021-02-18 17:24:28 +01:00
Andrea Ferretti f1f8371430 Merge branch 'devel-upflib' of gitlab.com:max-centre/components/q-e into devel-upflib 2021-02-15 10:12:55 +01:00
Andrea Ferretti 9a69f149b9 more files related to PP moved from PW/src to upflib 2021-02-15 10:09:20 +01:00
Paolo Giannozzi 4a337f742b Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-02-15 08:47:55 +00:00
Paolo Giannozzi e0c8a2742e Strange parentheses 2021-02-12 16:47:38 +00:00
Paolo Giannozzi 8e016d4864 User guide update 2021-02-12 16:44:04 +00:00
Paolo Giannozzi 0a3eddd6aa About ELF and DORI 
Newly added DORI and fix to ELF mentioned in documentation
spin and G-space indices exchanged for compatibility with rest of the code
merge of the two RDG (do we need to set rho_cut from input?)
 2021-02-12 16:37:36 +00:00
giannozz ab8b2699a5 Merge branch 'qe_postproc' into 'develop' 
Qe postproc(elf.f90)

See merge request QEF/q-e!1314
 2021-02-12 08:26:44 +00:00
Paolo Giannozzi 76526538bb Interpolation of radial atomic wavefunction moved into subroutines 
interpol_at_wfc.f90 and interpol_at_wfc_gpu.f90
 2021-02-08 21:06:16 +00:00
Lorenzo Paulatto (naquite) 2ced57c157 Comments are more useful if they are not misleading 2021-02-03 19:55:09 +01:00
Lorenzo Paulatto (naquite) d78e82b2f2 Remove a double-check variable that did not make sens with new structure 2021-02-03 17:41:52 +01:00
Lorenzo Paulatto (naquite) 3c34967024 Added comment 2021-02-03 16:52:14 +01:00
Lorenzo Paulatto (naquite) 3c7cbfcc8b Added a mask to avoid overlapping bands that are more than 0.5eV away, this seems to work very well 2021-02-03 16:47:01 +01:00
Lorenzo Paulatto (naquite) b778891d10 New algorithm for sortign bands with overlap, seems to works 
(contrary the previous one)
 2021-02-03 16:31:33 +01:00
DYang90 d0910ea8bd Update elf.f90 2021-02-03 04:21:09 +00:00
DYang90 b1b0697204 Replace postproc.f90 2021-02-03 03:53:23 +00:00
DYang90 28e1db3c99 Replace punch_plot.f90 2021-02-03 03:52:16 +00:00
DYang90 fafb2345d7 Replace elf.f90 2021-02-03 03:51:24 +00:00
Paolo Giannozzi 1478cf4198 Merge https://gitlab.com/QEF/q-e into spinorb 2021-02-01 21:53:05 +00:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Paolo Giannozzi 814d029146 Atomic wavefunction chi(q) from interpolation table collected into a single 
routine (plus another one for dchi/dq)
 2021-01-23 20:24:27 +00:00
Paolo Giannozzi 471da0ab46 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-23 19:28:44 +00:00
Paolo Giannozzi aacd111ce6 Configure minor fixes; version number updated to 6.7GPU; 
bug fix in "cube" file by Satomichi Nisihara
 2021-01-23 08:24:56 +00:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Paolo Giannozzi 0b7c6cda37 Instructions for running examples collected into a single file 2021-01-19 14:19:23 +01:00
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
Paolo Giannozzi 70208df25e CMake made, plus funny GWL error due to conflicting definitions of DP 2021-01-17 21:39:34 +00:00
Paolo Giannozzi a8f20ea351 Fixes and doc 
Fix serial compilation of xclib_test; fix ELF with nspin=2; small updates
to the documentation
 2021-01-16 08:54:31 +00:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
giannozz d99ce05cf0 Merge branch 'xc_lib' into 'develop' 
XClib

See merge request QEF/q-e!1274
 2021-01-15 15:50:06 +00:00
giannozz b22895895d Merge branch 'requests' into 'develop' 
Minor bugfixes

See merge request QEF/q-e!1272
 2021-01-14 17:13:13 +00:00
Lorenzo Paulatto (naquite) 4a6bebca26 epsilon.x now read environment variable ESPRESSO_TMPDIR 2021-01-14 11:39:26 +01:00
Paolo Giannozzi 52a4a8c8f6 More parallel linear-algebra initalization, plus updates to make.depend 2021-01-12 12:31:57 +00:00
Paolo Giannozzi 36cb482ff3 Initialization of linear-algebra communicators for parallelization re-ordered. 
Now communicators are started in a new routine set_para_diag and no longer at
startup. Function check_para_diag moved into subroutine set_para_diag.
The functionality does not change but in the future this re-ordering will allow
to set linear-algebra parallelization at run-time based on system size.
 2021-01-12 11:07:24 +00:00
fabrizio22 748952ba8a XClib - dumb mistakes fixed 2021-01-06 16:06:22 +01:00
fabrizio22 ad83f241d2 XClib - some cleanup and small fixes 2021-01-06 16:06:22 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 cf81c2d9c7 XClib - test moved from PP to XClib 2021-01-06 15:42:52 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 c22c36e33e XClib - cmake set 2021-01-06 15:38:31 +01:00
fabrizio22 a9a76e59e0 XClib - funct into XClib-fix ppacf 2021-01-06 15:36:00 +01:00
fabrizio22 8da3d663e1 XClib - funct into XClib (except vdw) 2021-01-06 15:36:00 +01:00
fabrizio22 bb3e2eb31b XClib - all external calls removed 2021-01-06 15:36:00 +01:00
fabrizio22 6c5404ffcd XClib - pw external call removed 2021-01-06 15:36:00 +01:00
fabrizio22 8162d6c433 XClib - ppacf updated to new XC routines 2021-01-06 15:36:00 +01:00
fabrizio22 ec95336946 XClib - some external calls removed (slater, gcxc..) 2021-01-06 15:36:00 +01:00
fabrizio22 901de19d0f XClib - dgcxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 2a27424530 XClib - dmxc wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 90663b7bf9 XClib - mgga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 0336b35bc3 XClib - gga wrapper 2021-01-06 15:36:00 +01:00
fabrizio22 ecbf3cecf0 XClib - set thresholds part 1 2021-01-06 15:36:00 +01:00
fabrizio22 656d4c56ef XClib - lda wrappers scratch 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 375fa70178 XClib - libxc related fixes 2021-01-06 15:36:00 +01:00
fabrizio22 bf643a39c2 XClib - threshold adjustments 2021-01-06 15:35:59 +01:00
fabrizio22 6a80871719 XClib - gga spin - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 694b37a53e XClib - gga unpol - scratch 2021-01-06 15:31:24 +01:00
fabrizio22 2566c6fcf9 XClib-lsda-scratch 2021-01-06 15:31:24 +01:00
fabrizio22 20e786e37e XClib - LDA - functionals in modules for gpu split 2021-01-06 15:31:24 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Paolo Giannozzi ae4aa3a096 Minor documentation updates 2020-12-26 22:58:54 +01:00
Jae-Mo Lihm abfa794b28 Remove unnecessary FFT in compute_shc. 
See https://github.com/wannier-developers/wannier90/pull/295
 2020-12-21 12:39:57 +09:00
Jae-Mo Lihm f561038be5 Cleanup of write_shc in pw2wannier90 2020-12-21 12:31:08 +09:00
Minsu Ghim 96be7cf917 Ji Hoon Ryoo's spin-current matrix elements 
Ji Hoon Ryoo's spin-current matrix elements to calculate
    spin Hall conductivity (Phys. Rev. B RPS 2019).
    They are written in .sIu and .sHu files and will be used for
    Wannier90 and WANNIER-BERRI(wannier-berri.org).
 2020-12-21 02:43:01 +09:00
Pietro Bonfa 832ee20aba Merge branch 'develop' into gpu-develop 2020-11-30 10:50:14 +01:00
Pietro Bonfa 9529540d8d Merge branch 'develop' into syncqe5 2020-11-24 13:44:01 +01:00
Paolo Giannozzi 8291bff91b The trick to get the version number from file include/qe_version.h 
exported to "make doc"
 2020-11-24 12:37:45 +00:00
giannozz 19808b9be9 Merge branch 'dyn-libs' into 'develop' 
[CMake] Fixed dynamic library compilation

See merge request QEF/q-e!1208
 2020-11-23 12:31:06 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Paolo Giannozzi 9b658b778a [skip-CI] Documentation regenerated 2020-11-23 08:41:17 +00:00
Pietro Bonfa 6a6d95e22d Merge branch 'develop' into syncqe4 2020-11-19 11:02:23 +01:00
Pietro 499251fe25 In the HP postprocessing routine added some explanations 
how to solve the problem of missing elements during the
reconstruction process of the response matrix chi.
 2020-11-18 16:29:39 +00:00
Paolo Giannozzi a463c3794a [skip-CI] Example for electric field updated to describe how to compute Z* 
(and how not to forget a sqrt(2) factor coming from "e" in Ry a.u.)
 2020-11-15 11:59:01 +01:00
giannozz 7eef73c92e Merge branch 'requests' into 'develop' 
Additional k-points for scf EXX bands calculation

See merge request QEF/q-e!1114
 2020-11-12 20:28:16 +00:00
Paolo Giannozzi 343efd98bf make.depend updated 2020-11-06 22:08:57 +00:00
Paolo Giannozzi 04c2d90c2b Do not keep two versions of the same file 2020-11-06 15:19:03 +00:00
Nicola Spallanzani 91de4fb727 Merge branch 'develop' of https://gitlab.com/QEF/q-e into devel-compute_mmn 2020-10-30 13:57:41 +01:00
Ye Luo 0715e36731 Replace erf with qe_erf. 2020-10-19 11:17:46 -05:00
Pietro Bonfa a53816c4de Now QE and QEGPU have the same makefiles! No more conflicts, yuppie! 2020-10-19 16:00:37 +02:00
Pietro Bonfa 05c866e91f Merge branch 'develop' into syncqe2 2020-10-18 17:50:41 +02:00
Ye Luo ac8c0dfcf1 Use erf instead of derf to pass PGI. 2020-10-17 15:23:28 -05:00
Paolo Giannozzi 1a6967f45c Checkallsym 
Removed questionable call to checkallsym when data is read; cleanup
 2020-10-17 17:20:29 +02:00
giannozz 5d42574c77 Merge branch 'python3' into 'develop' 
Convert to Python3

See merge request QEF/q-e!1033
 2020-10-07 18:53:59 +00:00
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
giannozz 88165692d1 script for dependencies and make.depend updated 2020-10-02 08:46:22 +02:00
Pietro Delugas b11db7716c adjustments for updating CMake build system. 
aligned to commit 090fb8b8fa

+
added support for serial HDF5
 2020-09-29 18:11:33 +02:00
Daniele Cesarini 2940caddd6 Dependencies to compile QE in shared libraries 2020-09-29 18:11:33 +02:00
Daniele Cesarini 07255de803 Added PP simple transport to cmake toolchain 2020-09-29 18:11:32 +02:00
Daniele Cesarini e736e1c01c Fixed missing dependencies to OpenMP 2020-09-29 18:11:32 +02:00
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
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
Daniele Cesarini 950c74633a Fixed symbols usage via module 2020-09-29 18:11:31 +02:00
Lorenzo Paulatto (naquite) 20302029d6 spelling 2020-09-24 13:13:59 +02:00
Lorenzo Paulatto (naquite) b5836e470b Added an example for ADDITIONAL_K_POINTS 
Modified plotbands.x to accept firstk and lastk, to only print a subset of the k-points
(I did not manage to do it in bands.x without going crazy)
 2020-09-24 12:55:30 +02:00
Eisuke Kawashima 493d0e6340
Convert to Python3 and minor improvements 2020-09-23 23:50:24 +09:00
Lorenzo Paulatto (naquite) a604675f97 Using the correct parameter 2020-09-23 16:11:45 +02:00
Davide Ceresoli 720bd49416 wfck2r.f90 fixed and extended to gamma_only 2020-09-22 14:00:44 +02:00
Pietro Bonfa 68477bc3d2 Merge branch 'develop' into gpu-develop 2020-09-16 09:51:07 +02:00
Paolo Giannozzi 44df00ed04 PostProc with pools 
At least some postprocessing options were not working properly with k-point
parallelization. Should fix issue 221.
 2020-09-15 14:16:16 +00:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Nicola Spallanzani 6bde394071 pw2wannier90 - compute_mmn: mp_sum moved out by the double loop on the bands 2020-08-02 14:58:09 +02:00
Pietro Bonfa 2c204cf2ba Merge branch 'develop' into gpu-develop 2020-07-30 16:23:41 +02:00
Pietro Delugas 9233a5e572 Merge branch 'misc' into 'develop' 
Miscellaneous updates

See merge request QEF/q-e!1041
 2020-07-27 16:49:11 +00:00
Per Hyldgaard 7253d8f0a2 Update of ppacf tool 2020-07-23 13:52:22 +02:00
Eisuke Kawashima 40cb01a6a4
Miscellaneous updates 
- fix shebang
- add `-f` for `rm`
 2020-07-22 04:22:35 +09:00
Pietro Bonfa 30c4c105c7 Merge branch 'develop' into gpu-develop 2020-07-18 18:10:11 +02:00
fabrizio22 312aabeabd compilation fix in PP/src/xctest_qe_libxc 2020-07-17 15:29:58 +02:00
Pietro Bonfa bc64d7714e Merge branch 'develop' into gpu-develop [skip-ci] 2020-07-17 14:29:09 +02:00
Pietro Bonfa e8d8df55f4 Merge branch 'develop' into gpu-develop 2020-07-17 10:52:39 +02:00
giannozz aa272a9444 *.pdf, html, txt files updated 2020-07-17 10:44:05 +02:00
giannozz 32a6dbab24 VERSION=git changed to VERSION=6.6 in Makefiles. The documentation machinery 
is completely crazy: one has to change the version number in 1001 places
 2020-07-17 10:32:01 +02:00
Paolo Giannozzi 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
Pietro Bonfa c81570b53e Merge branch 'develop' into gpu-develop 2020-07-16 14:42:05 +02:00
fabrizio22 cea2c15628 libxc config fix and Doc updated 2020-07-16 11:26:17 +02:00
fabrizio22 5c433bcd47 libxc configuration set 2020-07-16 11:09:36 +02:00
fabrizio22 c44cacb7a1 XCtest qe-libxc added (old one removed) 2020-07-16 11:09:36 +02:00
fabrizio22 e980d826cf unused libxc file removed 2020-07-16 11:09:36 +02:00
fabrizio22 1c185be528 lxcf03 conversion - init and test 2020-07-16 11:09:36 +02:00
Paolo Giannozzi fb12f4059c [skip-CI] Remove documentation for pw_export. 
Reinstate the previous value (4) for david_diago_ndim in order to have serial test pass again.
Not sure why the serial case is so sensitive to diago_david_ndim and especially why the number of scf iteration is so sensitive!
I have no time to look at this now but it should be clarified.
 2020-07-15 15:57:20 +00:00
Pietro Bonfa af515e4108 Merge branch 'develop' into gpu-develop 2020-07-15 14:47:33 +02:00
Paolo Giannozzi 11b30f49d7 Module modes brought back to where it belong. Dependencies updated 2020-07-15 07:27:17 +00:00
Pietro Bonfa 4e6cb3860c Merge branch 'develop' into gpu-develop 
(force_hub_gpu still to be aligned)
 2020-07-09 15:19:05 +02:00
Paolo Giannozzi 312abe029f Funny conversion problem 
Found and fixed the funny problem that was leading to bad complex to real
conversion using the C pointer. It comes from passing noncontiguous array
sections as arguments: apparently works with gfortran but not with ifort
 2020-07-08 22:04:59 +02:00
Paolo Giannozzi ebe74d8894 Miscellaneous small problems 
Compilation with gfortran and debug flags reveals a few instances of unitialized
variables and out-of-boubd errors, recently added. IMPORTANT NOTICE: until now,
variable "domag" was set to true for colinear calculations in the data file. It is
unused in that case, but it seems to me more sensible to set it to false. Noticed
when moving misplaced checks in recently added "ahc" phonon variables.
 2020-07-03 15:52:05 +00:00
Paolo Giannozzi 01b4b4a9f3 Case "fpol" (example 9 of phonon) was broken 2020-06-29 12:46:56 +02:00
Pietro Bonfa 9645be8c42 Merge branch 'develop' into gpu-develop 2020-06-28 18:07:20 +02:00
Paolo Giannozzi a72b129b2a Simplify the xml output of atomic projections produced by projwfc.x 2020-06-24 13:29:48 +00:00
Pietro Bonfa 4ad10deccf Merge branch 'develop' into gpu-develop 2020-06-23 23:39:19 +02:00
Paolo Giannozzi 293dbf08d1 Two Makefiles aligned to the CPU version. 
Note: HP/src/Makefile needs to be adapted to GPU
 2020-06-12 15:24:11 +00:00
Paolo Giannozzi 6147076521 Cleanup of symmetrization in real space: 
- subroutine "ruotaijk" deleted and replaced by "rotate_grid_point", that does
  quite the same thing but requires on input the symmetry operation in "scaled"
  form, that is, suitable for directly transforming FFT grid point indices.
- subroutine "scale_sym_ops" added: trasforms rotation matrices and fractional
  translations into "scaled" form, checking their consistency with the FFT grid.

Advantages: slightly cleaner, definitely safer, faster.

Usage: define local variables ftau, s_scaled as (for instance):
  integer :: ftau(3,nsym), s_scaled(3,3,nsym)
Initialize ftau and s_scaled (nr1,nr2,nr3 for the chosen FFT grid):
  call scale_sym_ops (nsym, s, ft, nr1, nr2, nr3, s_scaled, ftau)
Then for sym.op. "isym", the rotated (ri,rj,rk) of grid point (i,j,k) is
       call rotate_grid_point( s_scaled(1,1,isym), ftau(1,isym), &
                               i, j, k, nr1, nr2, nr3, ri, rj, rk )
BEWARE: should be safe but it is untested for sym_band and pw2wannier
 2020-06-09 15:03:34 +02:00
Paolo Giannozzi 62a1ab5919 A missing space in "E (eV)" was causing sumpdos to crash in the SOC case 2020-06-06 21:38:04 +02:00
Pietro Bonfa cdd440a230 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
T. Thonhauser 22805feedd Merge branch 'develop' of gitlab.com:QEF/q-e into vdW-DF3 2020-05-25 11:18:24 -04:00
Paolo Giannozzi 7ba79173f6 There is one more case in which PPACF needs to read KS orbitals 2020-05-25 08:31:10 +02:00
Paolo Giannozzi f4caf851cc Change in initialization had broken PPACF in the "lfock" case, already in v.6.5 2020-05-23 14:01:04 +00:00
T. Thonhauser 8168e5d7c2 Merge branch 'develop' of gitlab.com:QEF/q-e into vdW-DF3 2020-05-21 13:13:08 -04:00
T. Thonhauser f047985b92 vdW-DF: Implementing vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 & inlc cleanup 
We implemented the new vdW-DF type functionals vdW-DF3-opt1, vdW-DF3-opt2, and
vdW-DF-C6. For purposes of non-local functional implementation and evaluation,
we also grouped similar implementations into ranges for the "inlc" variable. To
this end, we have reserved inlc=1 to inlc=25 for vdW-DF development and we
moved rVV10 to inlc=26. This allows for a cleaner code when parsing through the
various non-local functionals. In addition, we have removed all instances of
"inlc" and "get_inlc" in several source files where they are no longer needed.
This work was performed by T. Thonhauser and is supported by NSF Grant No.
1712425.
 2020-05-21 12:49:41 -04:00
Paolo Giannozzi f3d3cb4475 Missing initialization was causing a crash in PPACF in one case 2020-05-18 06:25:37 +00:00
Paolo Giannozzi b48c498a07 [skip-CI] Minor fixes and updates 2020-05-07 12:52:55 +02:00
Pietro Bonfa 660b973a69 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +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
Paolo Giannozzi d9aa39ced9 Option "lwrite_ovps" in projwfc wasn't always working in parallel execution. 
Closes issue #177 (or at least I hope so)
 2020-04-24 13:24:56 +00:00
Pietro Bonfa 1621642b65 Merge branch 'develop' into gpu-develop (and fixed CPU compilation) 2020-04-13 14:28:39 +02:00
Pietro Bonfa eaf7e1405e Merge branch 'develop' into gpu-develop 2020-04-13 12:43:13 +02:00
Paolo Giannozzi 5aaa5fc117 Misspell 2020-04-08 16:29:11 +02:00
Pietro Bonfa abb69789d3 Merge commit '21fe3406' into gpu-develop 2020-04-05 12:51:33 +02:00
Paolo Giannozzi ffbcbe8c17 Documentation update 2020-04-03 22:06:16 +02:00
Paolo Giannozzi 791e594e01 Dependencies updated 2020-03-31 18:04:08 +02:00
Paolo Giannozzi 287751a3fa Oops again ... plus removal of unused variables 2020-03-31 17:49:48 +02:00
Paolo Giannozzi 80fabbdf74 Misc spelling errors plus bad check for nspin=2 case 2020-03-31 15:07:53 +02:00
Paolo Giannozzi 21fe34060c Interpolation table in G space 
Currently the interpolation table for USPP Q functions computes q_i=Q(|G_i|) on
a grid of equally spaced |G_i| ***in units of 2\pi/a0***. As a consequence, the
number of points of the grid for a given cutoff depends upon the size of the
cell (noticed by Anton Kozhevnikov). This does not make sense: the Q functions
are atomic-like quantities and the maximum |G| depends upon the cutoff.
I moved the interpolation table from 2\pi/a0 units to atomic units, as it is
done everywhere else in QE. I am less and less convinced that storing k-points
and G-vectors in 2\pi/a0 units is a good idea, by the way.

BEWARE: this patch changes the behavior of routines init_us_1 and qvan2,
has the potential to break external codes that use QE routines.
 2020-03-12 22:05:47 +01:00
giannozz 48cfa16bad Merge branch 'newcheck' into 'develop' 
New check added

See merge request QEF/q-e!821
 2020-03-12 16:39:07 +00:00
Paolo Giannozzi 617f964bc7 Script for dependencies and make.depend updated 2020-03-12 14:14:13 +00:00
Samuel Ponce ca5334bdb0 pw2wannier90 does not work with band para. 
Add a crash statement.
Problem reported by Minkyu Park (University of Ulsan).
 2020-03-12 11:47:35 +01:00
giannozz 1937b0a378 Cleanup: removal of usnused reference to node number (nd_nmbr) 
Added a simple way to test what happens with non-parallel file systems
 2020-03-04 18:00:00 +01:00
Pietro Bonfa 05cc3dac4d Merge branch 'develop' into gpu-develop (first step) 2020-02-23 20:47:07 +01:00
Giovanni Pizzi 5d8abd4a57 Added contribution by Hyungjun Lee 
For full discussion and a working test/example,
see PR 295 on the Wannier90 repository:
https://github.com/wannier-developers/wannier90/pull/295

Additionally, I am adding to the gitignore one set of files
that is created by some compilers on Mac OS X.

Message from the original PR, by Hyungjun Lee:

This commit does the following three things:
(1) Fix the bug in the subroutine of compute_orb for the case with exclude_bands enabled.
(2) Modify the subroutine of compute_orb so as to avoid the unnecessary forward (inverse) FFTs.
(see #211)
(3) Additional minor modifications.

PS) Currently, compute_orb can't deal with the case with ultrasoft PPs and PAWs. However, even in the case using norm-conserving PPs, we have to maintain the storage for beta functions since non-local potential terms are calculated in h_psi.
 2020-02-17 08:45:41 +01:00
Pietro Bonfa ed83176255 Merge branch 'develop' into gpu-develop 2020-02-07 19:53:18 +01:00
Paolo Giannozzi dee8f970d2 desc_init moved into LAXlib 2020-02-03 11:02:41 +00:00
Pietro Bonfa 4725c3f548 Merge branch 'develop' into gpu-develop 2020-02-02 15:02:57 +01:00
carcava 38f80cfaa1 - use the new descriptor initi subroutine 2020-02-02 00:56:40 +01:00
Paolo Giannozzi 537aecdcd3 LAXlib-related reorganization 
=============================
Harmonization of three copies of desc_init (two more are in KS_Solvers/PPCG,
plus two slightly different ones in Davidson diagonalization), with some
changes for clarity (in my opinion); harmonization of various copies of
compute_distmat and of calbec_[dz]distmat.

In my opinion all these routines, plus several simolar ones that are either
present  in multiple copies or that can be easily harmonized, used in parallel
diagonalization, should be moved somewhere else, preferably LAXlib/.
The problem now is that they are CONTAINed so they use and set variables from
the calling subroutine and may use arrays passed as arrays (with :); moving
them to a separate routine requires an interface, moving them into a module may
lead to undesired dependencies. Ideally one should be able to set up and
diagonalize a distributed matrix without filling the code of calls to
 low-level LAXlib routines and without too much voodoo.
 2020-01-29 20:05:02 +00:00
Paolo Giannozzi ffd53eb4da Dependencies updated 
Two routines in KS_Solvers/PPCG aligned to latest LAXlib changes
 2020-01-28 14:58:32 +00:00
Pietro Delugas 667feee01b Merge branch 'laxlib' into 'develop' 
Laxlib

See merge request QEF/q-e!558
 2020-01-28 13:49:50 +00:00
giannozz f47d5d99c9 More zdotc removal 2020-01-27 21:11:00 +01:00
Paolo Giannozzi 6f308f5658 Unused 2020-01-26 17:38:54 +00:00
carcava e965c57350 Merge branch 'develop' into laxlib 2020-01-25 18:16:32 +01:00
Paolo Giannozzi b4fb27a050 example05 restricted to usage of poormanwannier, since projected bands are now 
treated in a separate example and those in example05 were not adding anything
 2020-01-25 12:21:16 +01:00
Paolo Giannozzi 376ebdcd09 poormanwannier had become too poor due to an unitialized variable 2020-01-25 12:20:34 +01:00
carcava 45522b457e Merge branch 'develop' into laxlib 
Conflicts:
	CPV/src/cglib.f90
	CPV/src/cplib.f90
	CPV/src/ldaU.f90
	CPV/src/ldaUpen.f90
	CPV/src/nl_base.f90
	CPV/src/ortho.f90
	CPV/src/wave.f90
 2020-01-25 11:01:23 +01:00
Paolo Giannozzi c6602e4a42 Removed no longer needed reference files 2020-01-25 09:44:59 +01:00
Paolo Giannozzi 98e1c68086 New "fat bands" example 
Three different ways of plotting fat (projected) bands - Courtesy Guido Fratesi
 2020-01-25 09:40:52 +01:00
Paolo Giannozzi 72dd7c6d9f Dependencies updated 2020-01-25 09:37:57 +01:00
Paolo Giannozzi bae8237299 Incorrect number of k-points written to one of the (too) many files 
produced by projwfc.x in the non-colinear case
 2020-01-25 09:36:44 +01:00
giannozz a5d630c75a Merge branch 'two_small_bugs' into 'develop' 
Two small bugs

See merge request QEF/q-e!749
 2020-01-24 14:05:45 +00:00
mitsuaki1987 cd3e42a1a3 Two problem (See below) related to the atomic-proj.xml were fixed (write_proj.f90). 
For fermi_proj.f90, unused variables are removed.
Also, .frmsf files in the reference of the FermiSurfer example had incorrect Fermi velocity and reciprocal lattice vectors.

1, nspin=2 case
When atomic-proj.xml was written, the outermost loop was k and the second outermost was spin.
However, when it was read, the outermost loop was spin (the same as nks loop).
This file is also used in molecularpdos.f90, therfore I modified as in this commit.

2, nspin=4 case
For noncolinear case, read_atomic_proj routine raised 'mismatch' error because ns = 1 while ns_ = 4.
 2020-01-24 21:53:14 +09:00
giannozz e11a62b0ac Two small bugs: 
1. Incorrect call to rhoz_or_updw in interface code for BerkeleyGW
2. Conversion factor a.u. => ps in vc-md was not the same as for all other MD
 2020-01-24 07:42:32 +01:00
Paolo Giannozzi f1c647cd23 iotk removed from postprocessing - fermi_proj.x amd molecularpdos.x untested 2020-01-20 22:10:22 +01:00
Paolo Giannozzi b50948f3fb Added FoX read of xml projection files - may or may not work 2020-01-20 21:38:08 +01:00
giannozz 420e93213c pw_export is obsolete: an updated version is available from Yambo 2020-01-20 13:18:09 +01:00
giannozz b85faa1a47 Complex array projs written as sequence of real numbers instead of using 
the strange FoX syntax, plus minor changes
 2020-01-20 13:13:55 +01:00
Paolo Giannozzi 17f691924e WIP: removal of iotk from PP (xml file containing the projections) 
Still missing: reading
 2020-01-19 21:48:59 +01:00
Paolo Giannozzi 49ceb8cbc0 More cleanp of unused variables 2020-01-13 14:49:31 +00:00
Paolo Giannozzi 65ad76580f Removal of unused variables, added one ONLY 2020-01-13 12:25:42 +00:00
Paolo Giannozzi 3a5b0df082 More removal of unused references to DDOT 2020-01-09 15:33:14 +00:00
Paolo Giannozzi f187bc2038 More removal of unused variables 2020-01-09 15:25:22 +00:00
Pietro Bonfa 8505b20cee Merge branch 'develop' into gpu-develop 2020-01-06 12:59:07 +01:00
Paolo Giannozzi 1684cad3b9 make.depend updated 2020-01-05 08:56:38 +01:00