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3067 Commits

Author SHA1 Message Date
Federico Ficarelli fda9126cad Add Modules as QE::Modules 2020-09-29 18:11:29 +02:00
Lorenzo Paulatto e5bb33dad8 Powell minimization replace with lmdif from minpack which is explicitly redistributable (also in binary form). scan_ibrav.f90 and ev.f90 have been updated accordingly 2020-09-23 13:00:39 +00:00
Paolo Giannozzi 76a0e6b330 input_drho and output_drho removed where not used, micro-doc added 2020-09-17 20:58:52 +02:00
giannozz 44e2c2d43f Merge branch 'develop' into 'develop' 
Update for vdW-DF-stress: spin extension

See merge request QEF/q-e!1097
 2020-09-14 19:30:12 +00:00
hyldgaar 43e485f271 Update for vdW-DF-stress: spin extension 2020-09-12 20:12:53 +02:00
Paolo Giannozzi 15c79d6c05 Timo has updated references for vdW-DF3 2020-09-11 07:57:46 +02:00
Paolo Giannozzi 51cb186d27 matdyn bug for ibrav=0 
"latgen" should not issue a warning and should compute the volume as well
when called with ibrav=0 and supplying the lattice vectors
 2020-09-10 18:46:16 +02:00
Paolo Giannozzi 159d7ebc6c Once again, trouble with broadcast of "rinner": a recent fix for new xml broke 
upf v.1 case. Now rinner is always dimensioned as "nqlc", except when nbeta=1 .
 2020-09-09 11:52:32 +02:00
giannozz 2f65d6e253 Tentative fix for issue #218 2020-09-04 13:42:24 +02:00
Pietro Delugas 5963e87e38 [skip CI] updating schema location 2020-09-03 16:25:03 +02:00
Pietro Delugas 09eb286641 making do_magnetization optional 
do_magnetization is meaningfull only for the non-collinear case
and should be printed in the xml file only in that case
 2020-09-03 14:52:08 +02:00
Paolo Giannozzi d5c91fbaca Pseudopotential file wasn't closed after an unsuccesfull attempt to read, 
leading to an error when debug flags are activated
 2020-09-01 08:34:05 +00:00
Paolo Giannozzi e0b24e8376 Preprocessing for BEEF simplified. 
Now the preprocessing is present only in Modules/beef_interface.f90
Configure fixed and made consistent with all other libraries:
--with-libbeef=no or --without-libbeef to disable beef
 2020-09-01 08:29:07 +00:00
Paolo Giannozzi 0939911a0a Actually the "standard" should be "__NOBEEF", capitalizedinstall/m4/x_ac_qe_beef.m4 2020-08-31 19:52:37 +00:00
Paolo Giannozzi 36ae448526 Since beef is compiled by default, it is more logical to enable it by default 
unless -D__nobeef is specified. Fixes issue 200 as well.
 2020-08-31 19:38:12 +00:00
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 02e8c9a6a7 Remove compilation and linking of iotk when not needed 2020-08-17 19:09:29 +02:00
Paolo Giannozzi d59300e883 make.depend files and related script updated 2020-08-17 19:04:40 +02:00
Paolo Giannozzi b09a8e4f38 version.h renamed qe_version.h to prevent conflicts with other software 
packages: version.h is too "generic"
 2020-08-12 09:19:29 +02:00
Paolo Giannozzi 18b721b14c Printout of "nmany" in serial execution is very useless 2020-08-11 15:44:00 +02:00
Paolo Giannozzi adcfbafa90 Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee. 
File name from input is now read by a single routine, "get_file_name"
(well, almost: it is read also in mp_startup together with parallel options.
 I suspect that the original reason for reading command line options at the
 very beginning and broadcasting them is no longer valid: it never happened
 that command line options were not available to all MPI processes)
 2020-08-09 20:30:49 +00:00
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
Giacomo Rossi 1a7421a389 Print nmany info only if nmany > 1 2020-08-05 11:35:08 +01:00
Paolo Giannozzi b950fe0200 Minor changes: documentation, error message 2020-08-03 17:17:10 +02:00
Samuel Ponce 0c450d31f5 Check inputs that the user provides for PH and EPW. 
The idea is to use check_namelist_read so that the user know
exactly which input variable is problematic.

Also removal of a GOTO statement in epw_readin.f90

This was done by Pietro Delugas, Hari Paudyal and SP.
 2020-07-29 10:34:03 +02:00
Pietro Delugas efe0f2e5dd updating schema version for pw and cp 2020-07-18 14:42:36 +02:00
fabrizio22 16c3983eca libxc - some minor debug 2020-07-16 11:26:17 +02:00
fabrizio22 cea2c15628 libxc config fix and Doc updated 2020-07-16 11:26:17 +02:00
fabrizio22 3744177806 libxc - compatibiliity fixes 2020-07-16 11:09:36 +02:00
fabrizio22 1122a399c4 libxc - minor fixes 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 0a3b758b9d compatibility for np variable with libxc v>4.3.4 2020-07-16 11:09:36 +02:00
fabrizio22 60a3a0a20f small mods for libxc extra parameters 2020-07-16 11:09:36 +02:00
fabrizio22 ac97e0da5d mods for compatibility with libxc5.0.0 2020-07-16 11:09:36 +02:00
fabrizio22 23c99610f3 dft detection with libxc fixed 2020-07-16 11:09:36 +02:00
fabrizio22 060199245b dft names detection modified 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
fabrizio22 9c29a19c82 lxcf03 conversion - xc derivatives 2020-07-16 11:09:36 +02:00
fabrizio22 dc53c06138 lxcf03 conversion - gga and mgga 2020-07-16 11:09:36 +02:00
fabrizio22 4ba02dc5ce switch to xcf03 - lda 2020-07-16 11:09:36 +02:00
Paolo Giannozzi 11b30f49d7 Module modes brought back to where it belong. Dependencies updated 2020-07-15 07:27:17 +00:00
giannozz c92d7ca2c7 Merge branch 'fixes' into 'develop' 
Fixes for DFT+Hubbard

See merge request QEF/q-e!1000
 2020-07-08 19:05:00 +00:00
Iurii Timrov 37f0c34ff4 1) DFT+U+V: moved sc_size to Modules/parameters.f90. 
Now, just by changing sc_size it is possible to control the
size of the virtual supercell that is used in DFT+U+V to
generate couples Hubbard_V(i,j). By default, sc_size=1 which
corresponds to 3x3x3. By setting sc_size=2 the supercell
will be 5x5x5. The supercell is determiend as:
(2*sc_size+1) x (2*sc_size+1) x (2*sc_size+1).
Now, the size of Hubbard_V arrays is automatically adjusted
if sc_size is changed in Modules/parameters.f90
2) Other small miscellaneous changes
 2020-07-08 19:05:00 +00:00
Sasha Fonari 46f94c012e Fix correct IF 2020-07-08 09:12:55 -04:00
Sasha Fonari 7c6cc3aebb Fix IF integer test 2020-07-08 09:05:52 -04:00
Sasha Fonari 7fc205939b Add more beef_interface uses 2020-07-08 08:56:27 -04:00
afonari e16a52768c Use beef_interface in funct.f90 2020-07-07 19:57:25 +00:00
giannozz 11ebc60a06 Merge branch 'patch-11' into 'develop' 
Use iso_c_binding to connect LIBBEEF C to Fortran

See merge request QEF/q-e!996
 2020-07-07 19:40:08 +00:00
Sasha Fonari 04cc109c54 Don't generate interface if not requested 2020-07-06 14:37:41 -04:00