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3164 Commits

Author SHA1 Message Date
Lorenzo Paulatto (naquite) c574fd4e88 Added the possibility to use cell_dofree='ibrav' in combination with another one 2021-01-07 08:59:16 +01:00
Lorenzo Paulatto (naquite) c84280bd3a When doing cell_dofree='ibrav' if the new atomic positions are written in alat units 
it is very boring to manually rescale them to the new alat value afterwards.
This patch does it automatically.
 2021-01-06 11:54:24 +01:00
giannozz c31896f5cc Merge branch 'fix_FCP' into 'develop' 
Fix FCP

See merge request QEF/q-e!1261
 2021-01-05 09:46:38 +00:00
Paolo Giannozzi c75cb2fc39 Small updates 
Documentation, removal of obsolete variable lkpoint_dir from input
 2021-01-04 18:49:09 +01:00
Paolo Giannozzi 93ea75bbbc Removal of several annoying printouts 2021-01-01 21:01:38 +01:00
Satoshi Hagiwara eb945e2b75 fix cycle dependency for FCP 2020-12-30 22:18:36 +09:00
MinoruOtani 832be95f20 fix tot_charge in NEB 2020-12-30 22:13:49 +09:00
giannozz 977b6a2078 Merge branch 'bfgs_clean' into 'develop' 
Initalization of bfgs simplified

See merge request QEF/q-e!1260
 2020-12-29 14:22:38 +00:00
Paolo Giannozzi ada15ae4d1 Some more cleanup in bfgs and I/O 
There are (too) many fixed-length character variables with inconsistent
lengths: directories are quite uniformly 256 character max, but file names
should be (but often aren't) a little bit longer, something like 320 or so.
 2020-12-29 12:11:17 +01:00
Paolo Giannozzi fba0233b37 More bfgs cleanup: removal of useless module variable iunbfgs, cell 
constraints passed as arguments (is this really necessary?), not via module
 2020-12-29 11:00:07 +01:00
Paolo Giannozzi 81fc1e5159 bfgs reads and writes from file, whose name is built from tmp_dir, prefix, and 
a file name. tmp_dir was passed as a variable in the call, prefix was passed
via a module, the file name is hardcoded. It seems to me more sensible to pass
the file name including the path as a single variable.
 2020-12-29 09:49:48 +01:00
giannozz 8bf937de88 Merge branch 'bfgs_clean' into 'develop' 
BFGS cleaning

See merge request QEF/q-e!1258
 2020-12-29 07:23:22 +00:00
Paolo Giannozzi 43efc5bc00 Initalization of bfgs simplified 2020-12-28 18:56:42 +01:00
giannozz 516e34ec9a Merge branch 'domag_opt' into 'develop' 
Error in pw_restart_new.f90 only when we use -fcheck=pointer of gfortran.

See merge request QEF/q-e!1259
 2020-12-28 15:12:50 +00:00
Mitsuaki Kawamura d3a53eab86 It caused an error only when we use -check=pointer of gfortran. 
The NULL-POINTER actual argument should be recieved as an OPTIONAL dummy argument.
 2020-12-28 22:57:22 +09:00
Paolo Giannozzi d8ce9d61fe Removal of four unused variable (Muller-Plathe method?) 2020-12-28 10:51:52 +01:00
Paolo Giannozzi 4a903e7068 Cleanup of bfgs initialization 2020-12-28 10:51:18 +01:00
giannozz 41540550aa Merge branch 'bfgs_clean' into 'develop' 
Various  BFGS cleanup

See merge request QEF/q-e!1257
 2020-12-28 07:34:13 +00:00
Paolo Giannozzi aeaceef954 Variable "ignore_wolfe" is not really needed and can be removed from input. 
Also: variable "fixatom" is no longer used in bfgs and can be removed.
 2020-12-27 17:39:16 +01:00
Paolo Giannozzi f1c9b0c487 Yesterday's small change to open PP files only in the process that reads them 
broke reading of old formats in parallel execution, that is still done on all
processors (no broadcast of variables). Easy fix: define the file name for all
processors. I think reading on a single processor and broadcasting should work
also for old formats, but this has to be thoroughly tested.
 2020-12-27 09:04:11 +01:00
Paolo Giannozzi da6b5b6e17 Minor cleanup (removal of unused variables) 2020-12-26 22:59:11 +01:00
Paolo Giannozzi 1dd1a931a7 Fixed mismatch between cell variables and cell constraints in bfgs 2020-12-26 22:58:02 +01:00
Satoshi Hagiwara 86c7872faf add GC-SCF (S. Nishihara) 2020-12-24 13:09:17 +09:00
MinoruOtani 55194d93b0 fix CMakefile for esm again 2020-12-24 13:09:17 +09:00
MinoruOtani ca7e4c7a8d fix FCP 
lfcpopt & lfcpdyn are replaced by lfcp.
 2020-12-24 13:09:16 +09:00
Paolo Giannozzi 138e898f9f make.depend must be updated as well 2020-12-22 12:54:54 +00:00
Paolo Giannozzi c79add35fb CP-specific module "wave_base" moved from Modules/ to CPV/src 2020-12-22 12:28:42 +00:00
Paolo Giannozzi 3997e8951f Reading the space-group index costs really nothing 2020-12-18 21:22:35 +00:00
giannozz f03576300c Merge branch 'gwl_Www' into 'develop' 
GWL iterative Www method from JCTC 15 (6) 3710 2019

See merge request QEF/q-e!1203
 2020-12-12 07:59:13 +00:00
Paolo Giannozzi ac3c36a31c FoX-based code removed from upflib 2020-12-08 08:49:26 +01:00
Paolo Giannozzi a48a4142d9 [skip-CI] New pgf90 name 
The name change between pgf90 (v.19) and nvfortran (v.20) was still confusing
configure. Minor updates to the dependency-searching machinery.
 2020-12-05 09:16:08 +00:00
Szabolcs Goger c6a507a5bc Merge branch 'develop' into 'mbd_develop' 
# Conflicts:
#   external/CMakeLists.txt
 2020-12-01 19:57:03 +00:00
Hsin-Yu Ko 6257569df3 Merge branch 'develop' into mbd_develop 2020-12-01 14:38:19 -05:00
joshuadelliott ed893dc425 Merge branch 'develop' into 'gwl_Www' 
# Conflicts:
#   GWW/CMakeLists.txt
 2020-11-24 10:45:38 +00:00
afonari 1937ac387f Always print errors in bfgs_module.f90 2020-11-23 17:16:47 +00:00
Hsin-Yu Ko 1b1da9b5d1 Merge branch 'develop' into szabi_public_develop 2020-11-23 08:48:40 -05:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
joshuadelliott 3f4cdb3a16 Merge branch 'develop' into 'gwl_Www' 
# Conflicts:
#   FFTXlib/CMakeLists.txt
 2020-11-23 08:08:14 +00:00
Paolo Giannozzi 1f84b032e7 Forgot cMake ... 2020-11-22 14:19:05 +01:00
Paolo Giannozzi 15ef90850c Circular dependency solved by moving ylmr2.f90 from Modules to upflib/ 2020-11-22 12:59:30 +01:00
Szabolcs Goger d778aed328 Merge gitlab.com:szabi_public/q-e into develop 2020-11-21 14:42:55 +01:00
Daniele Cesarini 9020090caa CMake support to libmbd 2020-11-21 13:00:49 +01:00
joshuadelliott 332954cf26 Added functionality to GWL for iterative Www 2020-11-21 00:37:29 +00:00
joshuadelliott 10c4f20d00 Revert "gwl_Www_excitonic_states" 
This reverts commit e2c53b76f9.
 2020-11-20 23:50:08 +00:00
joshuadelliott e2c53b76f9 gwl_Www_excitonic_states 2020-11-20 23:41:24 +00:00
Szabolcs Goger 359f99a3fb fixing typos 2020-11-20 17:57:14 +01:00
Hsin-Yu Ko c4a7fcba71 Merge branch 'develop' into hyk-gsz.blocking_off_mbd_force_and_stress 2020-11-20 11:17:17 -05:00
Hsin-Yu Ko 026be228e0 blocking off force/stress calculation for current MBD port 2020-11-20 11:05:01 -05:00
afonari 2e0e906b18 Update bfgs_module.f90 to print errors in the current iteration 2020-11-20 12:55:48 +00:00
Szabolcs Goger 3e14032fb8 small modification of the function checks. cmake still not working 2020-11-19 23:59:08 +01:00