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54 Commits

Author SHA1 Message Date
Paolo Giannozzi 889ecb4a9a [skip-CI] V.-1 of PSML reading 2023-04-13 18:11:50 +02:00
Paolo Giannozzi 718794a119 [skip-CI] sph_bes_gpu also removed (no longer used), CMake fixed 2023-03-17 20:58:47 +01:00
Paolo Giannozzi dd2b2faa31 [skip-CI] Unused CUDA Fortran stuff removed 2023-03-17 16:20:27 +01:00
fabrizio22 70befc559b stress_acc - gen_us_dy_gpu removed 2022-08-08 12:52:05 +02:00
fabrizio22 3110a5d7cd stress_acc - gen_us_dj_gpu removed 2022-08-08 12:52:05 +02:00
fabrizio22 cffcc38d93 stress_acc - deriv_drhoc on acc 2022-08-08 12:52:05 +02:00
giannozz f74302085e fox replacement 2022-01-05 14:33:44 +00:00
Paolo Giannozzi 4d09608f85 Module uspp and uspp_param split 2021-12-30 15:10:13 +01:00
Paolo Giannozzi 669d535042 Moved gen_us_d*f90 from PW/src into upflib 2021-12-29 22:05:39 +01:00
Paolo Giannozzi 10c913d456 init_us_2 now has an external dependency 2021-09-29 07:47:58 +02:00
Paolo Giannozzi e7f62601de Misc upflib fixes 
1. Problem in read_upf_v1: mismatched allocations when size is zero (noticed by Lothar Brendel)
2. Makefile modified to prevent trouble with some overzealous linkers linking even what is not used
3. README.md updated
 2021-09-24 22:13:05 +02:00
Paolo Giannozzi 1ff234f692 casino2upf converter restored (?), courtesy Jack Muff 2021-06-16 18:36:13 +02:00
Paolo Giannozzi 34e30131c4 Derivatives of spherical harmonics (dylmr2*f90) moved to upflib/ 
Makefiles and dependencies updated
 2021-05-02 09:20:21 +02:00
Paolo Giannozzi bb870ed1cb More pseudopotential reorganization 
Calculation of interpolation tables moved to separate routines init_tab_*.f90
 2021-04-17 08:25:38 +02:00
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
Paolo Giannozzi d446041642 More circular dependencies: sph_bes 2021-04-03 17:51:18 +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
Paolo Giannozzi 59bf0e41e9 Routine read_ps, used only for conversion, extracted from module upf_mod 
(that can thus be reused for more useful pourposes) and renamed.
 2021-03-03 22:12:24 +01:00
Paolo Giannozzi 17c3ffdaec Dependency of upflib upon devxlib 
It must be explicitly listed in the Makefile of upflib or else gfortran fails.
 2021-03-02 07:46:03 +01:00
Andrea Ferretti 7147add67a removal of uspp-gpum module. 2021-02-22 08:26:48 +01:00
Andrea Ferretti b45f9439ed upf_spinorb_gpum.f90 module made obsolete 2021-02-18 23:15:14 +01:00
Paolo Giannozzi f3ab093338 One more leftover deleted file 2021-02-18 17:19:24 +00:00
Paolo Giannozzi ce83a72816 Merge branch 'devel-upflib' of https://gitlab.com/max-centre/components/q-e into free_unit 2021-02-18 17:01:49 +00:00
Andrea Ferretti 9eb0babe91 allocations and handling of variables in uspp_data (with special focus on GPU logic) simplified 2021-02-18 17:20:37 +01:00
Paolo Giannozzi 4ee9c76cf3 Unused variables removed, uspp_gpu renamed uspp_gpum for uniformity 2021-02-18 13:38:49 +00:00
Paolo Giannozzi 703ef26cd1 upf_erf deleted and replaced by standard erf 2021-02-18 10:22:29 +00:00
Paolo Giannozzi 40a030ebb0 No need for a free_unit routine any longer 2021-02-18 09:08:47 +00:00
Andrea Ferretti 749499b12d init_us_2*f90 moved to upflib and called via a wrapper in PW/src. 
Module recvec updated with gpu variables taken from recvec_gpu.
 2021-02-17 19:56:30 +01:00
Andrea Ferretti f24ab5c10a splinelib_gpu removed (splint_eq_gpu moved as splint_eq in splinelib module) 2021-02-16 08:19:03 +01:00
Andrea Ferretti 53b3a5c6ff us_gpum renamed to uspp_data_gpum (internal consistency) 2021-02-15 19:00:11 +01:00
Andrea Ferretti 3645861a13 compilation fixed 2021-02-15 18:48:15 +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 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
Paolo Giannozzi 3e51878e87 Harmonization of modules upf_spinorb* in upflib after cpu-gpu merge 2021-02-01 21:54:09 +00:00
Paolo Giannozzi 1478cf4198 Merge https://gitlab.com/QEF/q-e into spinorb 2021-02-01 21:53:05 +00:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Paolo Giannozzi 2d3ea393db Dumb horrible bug in PAW relativistic calculations 
In the new PP-reading code, tag name PP_AEWFC_REL.* was incorrectly written
as PP_AEWFC_rel, leading to aewfc_rel array not being read and to a small but
nonnegligible error in the results. Guess what? there isn't a single test with
relativistic PAW in the test-suite, that would have allowed to spot the error
at once. Some cleanup as well.

Fixes issue 277. Noticed by Minkyu Park (Univ. of Ulsan, Rep. of Korea)
 2021-01-28 11:45:04 +00:00
Paolo Giannozzi 0a9f218755 Alignement to merged q-e and q-e-gpu sort of completed. Still some stuff to 
move around but it seem to compile and run (for cpu: not sure about gpu)
 2021-01-23 20:12:52 +00:00
Paolo Giannozzi 471da0ab46 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-23 19:28:44 +00:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Andrea Ferretti 1ed5e62959 init_at_1 moved to upflib (same strategy as for init_us_1). 2021-01-17 23:05:14 +01:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
Andrea Ferretti dd000d90c9 init_us_0.f90 and init_us_b0.f90 disentangled and moved to upflib. 2021-01-15 23:41:27 +01:00
Paolo Giannozzi ac3c36a31c FoX-based code removed from upflib 2020-12-08 08:49:26 +01:00
Pietro Bonfa 9529540d8d Merge branch 'develop' into syncqe5 2020-11-24 13:44:01 +01:00
Paolo Giannozzi 15ef90850c Circular dependency solved by moving ylmr2.f90 from Modules to upflib/ 2020-11-22 12:59:30 +01:00
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
Paolo Giannozzi 442c598514 Small upflib glitches: FoX no longer required, removed from Makefile; 
upf_error was erroneous as well (didn't do anything due to bad IF)
 2020-09-25 22:07:23 +02:00
Pietro Bonfa 68477bc3d2 Merge branch 'develop' into gpu-develop 2020-09-16 09:51:07 +02:00
Paolo Giannozzi fd5f745ebe FoX is no longer used to read and write pseudopotential files, unless 
-D__use_fox is defined. The old code is still there and will be removed
only when the new code is more tested
 2020-08-31 16:46:18 +00:00