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234 Commits

Author SHA1 Message Date
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 bdb5330895 Pseudopotential converters reverted to use FoX for reading PPs while waiting 
for more extensive testing
 2020-06-16 20:13:24 +00:00
Paolo Giannozzi 5de7456585 Fixed "PAW as GIPAW" case, whatever it means - All PW tests passed 2020-06-10 16:51:09 +02:00
Paolo Giannozzi 2c11837478 Missing initialization of two "upf" variables (not read from pp file) 2020-06-10 12:34:04 +02:00
Paolo Giannozzi f0ebe9549a Spin-orbit case for v.2 UPF fixed (maybe) 2020-06-10 10:07:05 +02:00
Paolo Giannozzi 7eb44391b7 A few pieces were missing when reading PAW pseudopotentials 2020-06-09 23:06:23 +02:00
Paolo Giannozzi c3215ed09b "Protect" strings from troublesome characters 2020-06-05 17:35:34 +02:00
Paolo Giannozzi 436a7b6ef7 Better treatment for attributes, less susceptible to run into trouble 
with attributes containing single quotes into double quotes, or vice versa
 2020-06-05 14:39:08 +00:00
Paolo Giannozzi 01eb8dc1c4 Miscellaneous small glitches in new pseudopotential I/O 2020-06-05 13:44:25 +00:00
Paolo Giannozzi e1a477ad6f Treatment of attributes simplified 2020-06-05 10:43:46 +02:00
Paolo Giannozzi b50ec06fcb Treatment of attributes simplified and made similar for read and write 2020-06-05 08:33:48 +02:00
Paolo Giannozzi b064c0ae9c First not completely wrong UPF reading without FoX 2020-06-03 22:40:27 +02:00
Paolo Giannozzi 1b2aef5834 Some more steps towards a correct reading of UPF files 2020-06-03 17:27:38 +02:00
Paolo Giannozzi af71552ec4 WIP: FoX replacement for pseudo-lib 2020-06-03 12:54:30 +02:00
Pietro Bonfa cdd440a230 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
fabrizio22 2a29f075c4 additional argument removed in dvloc_ gpu routines 2020-05-26 17:12:57 +02:00
Paolo Giannozzi fd27baa667 Small correction to pseudopotential converters 2020-05-04 17:28:10 +02:00
Pietro Bonfa 32d7b76240 Fixed make dependencies 2020-05-04 10:00:05 +02:00
Paolo Giannozzi 4fdcc195f4 [skip-CI] Small update, just to prompt buildbot to rebuild everything! 2020-05-03 22:35:19 +02:00
Pietro Bonfa 51119b3bca Fix compilation of stress and upflib 2020-05-03 21:07:03 +02:00
fabrizio22 9630bd028a stress local 2020-05-02 17:10:32 +02:00
Paolo Giannozzi 0db76c8efe More missing initializations in old formats, leading to strange errors 2020-05-02 13:58:25 +00:00
Paolo Giannozzi cd7b4b3adf Unused routines removed 
It sees to me that the radial grid is quite useless except for the atomic code
and maybe PAW: the rest of QE may use only the grid in upf% and variable "msh"
 2020-05-02 09:18:00 +02:00
Paolo Giannozzi 0329ffafe1 Nonlocal UPF problem 
Uninitialized variable when old PP formats are read was leading to a segfault
in parallel execution. It had gone unnoticed until now because upf% was a
pointer and was nullified at the beginning. Happens only on compilers that do
not set uninitialized logical variables to F (e.g., intel, but not gfortran)
 2020-05-02 09:13:00 +02:00
giannozz b8a3c2c4c0 Merge branch 'read_upf_simplify' into 'develop' 
POINTER => ALLOCATABLE

See merge request QEF/q-e!918
 2020-05-01 19:08:23 +00:00
Paolo Giannozzi ff817b34f1 read_upf_v1 should always close the opened file on output 2020-05-01 10:19:29 +02:00
Paolo Giannozzi 6edef47848 POINTER => ALLOCATABLE 
The old restriction on allocatable arrays in derived type no longer applies,
so all pointers in the derived-type upf variables are converted to allocatable
 2020-04-30 15:43:04 +00:00
Paolo Giannozzi 2f349c1726 Some simplifications 
"read_upf" replaced by "read_upf_new" that reads only upf v.2 and later;
"read_upf_v1" opens the file internally, removed useless optional argument.
 2020-04-30 13:36:51 +00:00
Paolo Giannozzi cc33771b46 Minor glitches 
1. Some upf variables, unused with old formats, explicitly set to false when old formats are read
2. Leftover debug printout removed
3. Test updated to prevent yet another bogus error in test-suite
 2020-04-30 07:10:37 +00:00
Pietro Bonfa 660b973a69 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
Paolo Giannozzi 2b2f7a9906 There was a radial grid in upf%, an additional one with more variables (of 
questionable usefulness) in upf%grid%, and finally another one in module atom,
pointing to the former, or vice versa. The latter was set when the pseudo file
were read. I don't think this makes sense, so I removed upf%grid and set up the
grid in module atom after the upf variable is read.
BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/.
Additionally: fixed a few more glitches in the broadcast of upf%.
 2020-04-28 08:15:50 +00:00
Paolo Giannozzi 3a5f2a8b1f A few variables not read from upf v.1 format were leading to obscure crashes 
when the upf variable was broadcast
 2020-04-27 15:03:58 +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