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568 Commits

Author SHA1 Message Date
Paolo Giannozzi ca81bb2476 Dependencies updated, obsolete reference removed (fix compilation of ld1) 2021-03-30 07:59:10 +02:00
giannozz 6860cf7c49 Merge branch 'cleanup' into 'develop' 
Cleanup

See merge request QEF/q-e!1342
 2021-02-20 20:44:12 +00:00
fabrizio22 a33f94f6c6 qe_erf to erf in atomic PP PHonon 2021-02-18 17:24:28 +01:00
Paolo Giannozzi 10ac914e8f Removal of confusing commented out lines. find_free_unit is obsolete and 
should nolonger be used: use "open ( newunit=..., ... )" instead
 2021-02-18 10:27:16 +01:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +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 b19c3518ed XClib - funct into XClib - atomic 2021-01-06 15:36:00 +01:00
fabrizio22 bb3e2eb31b XClib - all external calls removed 2021-01-06 15:36:00 +01:00
fabrizio22 fb38f8a9c1 XClib - one interface for dmxc 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 6dc52cb713 XClib - lda wrappers fix 2021-01-06 15:36:00 +01:00
fabrizio22 656d4c56ef XClib - lda wrappers scratch 2021-01-06 15:36:00 +01:00
fabrizio22 3d88b6cc02 XClib - mgga - scratch 2021-01-06 15:35:59 +01:00
fabrizio22 cff8e84ad1 XClib - d_lda - unpol 2021-01-06 15:35:59 +01:00
fabrizio22 694b37a53e XClib - gga unpol - scratch 2021-01-06 15:31:24 +01:00
Paolo Giannozzi 9dd1ec4ea1 Forgot this call to removed routine in "atomic" 2020-12-09 08:00:04 +01:00
Paolo Giannozzi 13323ef71a removal of obsolete links to vanished web sites 2020-12-03 09:47:40 +00:00
giannozz de02a35b17 Merge branch 'version' into 'develop' 
Version

See merge request QEF/q-e!1216
 2020-11-29 20:51:04 +00:00
Anton Kokalj 8f511f4edd An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. 2020-11-29 20:49:26 +00:00
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
giannozz 88165692d1 script for dependencies and make.depend updated 2020-10-02 08:46:22 +02:00
Federico Ficarelli 6f520240a1 Add alias upflib -> QE::UPF 2020-09-29 18:11:33 +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 ef118dbbd5 Added comment to split soubrutine files to module files 2020-09-29 18:11:31 +02:00
Daniele Cesarini 64f806802e Removed useless dependencies 2020-09-29 18:11:31 +02:00
Daniele Cesarini c6c3f887e6 Added atomic to cmake 2020-09-29 18:11:31 +02:00
giannozz 2c719e3284 Documentation on ld1 clarified 2020-09-04 13:43:23 +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
Paolo Giannozzi 54f11d3da5 Small documentation fixes 2020-08-17 19:05:26 +02:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Paolo Giannozzi 884a6f8cd2 Cleanup of input redirection: 
- reversed a recent change to "input_from_file" that has made temporary files
  "input_tmp.in" to appear after running many executables
- in epw_readin.f90 and phq_readin.f90, call to "input_from_file" replaced by
  "open_input_file"; added call to "close_input_file" to remove temporary file
- Various cleanup and streamlining
 2020-08-09 14:57:32 +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
fabrizio22 d3446b573f a gga-threshold fix in atomic/src/vxcgc 2020-05-27 16:39:37 +02:00
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 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 23b19a25b5 [skip-CI] Dumb compilation error in import_upf.f90, plus minor things (too many commas in write, useless comments) 2020-04-29 08:20:15 +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
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 07f660e364 Compilation fixes 
atomic/ and PP/ needed to be adapted to the new XC code
 2019-12-02 11:37:10 +01:00