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678 Commits

Author SHA1 Message Date
Ye Luo a4c6bfaa99 Move Modules/wrappers.f90 to UtilXlib/clib_wrappers.f90 2021-06-19 19:44:23 -05:00
giannozz 255d08f3b9 Merge branch 'neb_io' into 'develop' 
NEB I/O cleanup

See merge request QEF/q-e!1442
 2021-06-07 08:37:21 +00:00
Paolo Giannozzi 2507b38fcd make.depend updated 2021-06-05 18:00:29 +02:00
Ye Luo 886d8aaeec Fix magnon in CUDA build. 2021-06-03 10:07:29 -05:00
Oscar Baseggio 1ee3bebd55 apply patch to fi CMakelists.txt files 2021-05-31 08:50:23 +02:00
Baseggio 898e2ec093 fix CMakeLists.txt and TDDFPT/CMakeLists.txt 2021-05-28 16:26:09 +02:00
Oscar Baseggio 9e3421cfd8 solve bug in restart for magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio e1ba740a02 add error message 2021-05-28 16:26:09 +02:00
Oscar Baseggio c87cf18e22 fix the print preamble 2021-05-28 16:26:09 +02:00
Oscar Baseggio 738179876a add magnon example 2021-05-28 16:26:09 +02:00
Oscar Baseggio a77d8cc7aa move some routines to LR_MODULES 2021-05-28 16:26:09 +02:00
Oscar Baseggio d7ca8fa110 fix bug in TDDFPT/src/lr_alloc_init 
fix pseudo_hermitian code
 2021-05-28 16:26:09 +02:00
Oscar Baseggio f85ba9f344 solve pipeline 2021-05-28 16:26:09 +02:00
Oscar Baseggio e3a963c1b7 aligned develop 2021-05-28 16:26:09 +02:00
Oscar Baseggio ad98e90e5c fix parallel compilation 2021-05-28 16:26:09 +02:00
Oscar Baseggio 0dd08b9b35 fix parallel compilation, 
add documentation
 2021-05-28 16:26:09 +02:00
Oscar Baseggio c6d55317f9 update laxlib in turbo_magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio 9e86543abe solve conflict, and update turbo_spectrum for magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio 5779fe92b0 try to solve conflict 2021-05-28 16:26:09 +02:00
Oscar Baseggio bcf0938c93 conflict in turbo_spectrum 2021-05-28 16:26:09 +02:00
Oscar Baseggio 063a1b84e1 solve conflict 2021-05-28 16:26:09 +02:00
Oscar Baseggio aea20fa7a6 add pseudo hermitian algorithm for turbo_magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio eeabebd4e0 add pseudo hermitian algorithm for turbo_magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio 99b9ad8ca8 print some informations 2021-05-28 16:26:09 +02:00
Oscar Baseggio 983c3edaa9 clean variables 2021-05-28 16:26:09 +02:00
Oscar Baseggio d3d742a87a small changes on turbo_magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio 0e8acf1c0c fixed bug for nbnd > nbnd_occ 2021-05-28 16:26:09 +02:00
Oscar Baseggio d1cbab3c36 update turbo_spectrum.x for magnons 2021-05-28 16:26:09 +02:00
Oscar Baseggio 27973d1fa7 turbo_magnons.x 6.4.1 version aligned develop 2021-05-28 16:26:09 +02:00
Tone Kokalj c43281e399 update of QE-modes and slight improvement of INPUT_Spetrum.def 2021-05-06 14:10:37 +02:00
giannozz 826f8d9b57 Merge branch 'develop-qe' into 'develop' 
Reduce memory for Sternheimer algorithm

See merge request QEF/q-e!1399
 2021-04-27 19:19:08 +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
Oscar Baseggio a24adaabbc Reduce disk usage and clean buffer for Sternheimer algorithm 2021-04-26 16:07:04 +02:00
Tone Kokalj ec822a4f22 previous commit was too fast 2021-04-23 19:45:58 +02:00
Tone Kokalj 5ffd753b01 in compliance with other documentation writing the namelists in uppercase 2021-04-23 19:43:38 +02:00
Iurii Timrov 04259203f9 Now the turbo_spectrum.x program sees ESPRESSO_TMPDIR. 2021-04-23 15:31:44 +02:00
Iurii Timrov f9cf435e8d Mismatch of the dimensions in lr_dav_cvcouple which may cause problems 2021-04-19 18:56:58 +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
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
Paolo Giannozzi ca81bb2476 Dependencies updated, obsolete reference removed (fix compilation of ld1) 2021-03-30 07:59:10 +02:00
giannozz b241973314 Merge branch 'devel-upflib' into 'develop' 
Compilation problem

See merge request QEF/q-e!1351
 2021-03-02 20:32:57 +00:00
Paolo Giannozzi eae13114f2 Incorrect format of "drho" files (lattice vectors missing) produced by TD-DFPT 
for ibrav=0. I guess one might use general routine "plot_io" instead.
Small unrelated change: unit=find_free_unit replaced by OPEN(NEWUNIT=unit,...)
 2021-03-02 07:57:24 +01:00
Jae-Mo Lihm e6182ea905 Add wrapper for cft_wave + apply_dpot 2021-02-23 17:31:52 +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 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
giannozz f561d59d20 Merge branch 'develop-qe' into 'develop' 
fix a bug in noncollinear case

See merge request QEF/q-e!1279
 2021-01-18 16:26:18 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Oscar Baseggio 78e82d1cb0 fix a bug in noncollinear case 
anda remove 2 useless initializations
 2021-01-18 11:46:50 +01:00