scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
17,461 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

722 Commits

Author SHA1 Message Date
Samuel Poncé c484270a7d Merge branch 'develop' into 'develop' 
EPW-superconductivity cleanup and bug fixed

See merge request QEF/q-e!1086
 2020-09-08 07:19:36 +00:00
Samuel Ponce 7845d3085d Add a technical note about an exponential factor in rigid_epw.f90 2020-09-03 14:38:40 +02:00
Samuel Ponce cccac50d3c The windows should not be printed in case of disantanglement. 2020-09-03 09:34:47 +02:00
Hari 3b78d379bc update: bg and at in supercond restart 2020-09-02 14:04:06 -04:00
Hari 63e238112d supercond cleanup and few updates 2020-09-01 09:30:31 -04:00
Samuel Poncé 3eb05c5bb0 Merge branch 'develop' into 'develop' 
updated: test-suit/epw_super and test-suit/Makefile/epw

See merge request QEF/q-e!1071
 2020-08-21 12:40:13 +00:00
Hari 1daac9599b 1. removed:lam_k and lam_kmax from epw_super/epw.out 2. cleanup: Makefile/epw 2020-08-19 12:10:34 -04:00
Samuel Ponce 48335af668 Unused variable. 2020-08-19 12:00:05 +02:00
Samuel Ponce 3a27555451 forgot to remove the bcast. 2020-08-19 11:52:59 +02:00
Samuel Ponce 91613690cc Removal of additional data in crystal.fmt 
Suggested by Hyungjun Lee
 2020-08-19 11:49:47 +02:00
Samuel Ponce b23a13373c nrot also needs to be stored. 2020-08-18 17:27:22 +02:00
Samuel Ponce 436a5cd5b8 Save the symmetry matrix to crystal file. 2020-08-18 16:30:01 +02:00
Samuel Ponce 5b3188bfe6 Merge remote-tracking branch 'gitlab/develop' into develop 2020-08-18 16:01:15 +02:00
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
Samuel Ponce c600d1e114 Merge remote-tracking branch 'gitlab/develop' into develop 2020-08-17 10:20:27 +02:00
Samuel Ponce 2308e2ebc2 mq needs to be bcast. 
Courtesy of Paolo.
 2020-08-16 21:34:32 +02:00
Samuel Ponce 2ad2c31a36 Missing variables initialization. 
In some cases this can cause issues if the compiler does not set to 0
but to random values.
 2020-08-13 18:44:33 +02:00
Samuel Ponce 1c2958ba78 The xml dyn file was not closed in EPW. 2020-08-12 14:53:38 +02:00
Samuel Ponce 5efaef5b8a Merge remote-tracking branch 'gitlab/develop' into develop 2020-08-11 12:35:26 +02:00
Samuel Ponce 87453a71f6 Merge remote-tracking branch 'gitlab/develop' into develop 2020-08-10 16:03:54 +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 d88d7fb0c7 Oops ... now it works 2020-08-09 14:06:34 +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
Samuel Ponce 51aed514df Also b-cast the read q-point. 2020-08-07 12:32:03 +02:00
Samuel Ponce 9f599fb84c dynmat_asr needs to be parallelized as well. 2020-08-06 12:06:50 +02:00
Samuel Ponce 6ec609403a Debug, use selecq_tmp in grid.f90 2020-08-04 16:59:54 +02:00
Samuel Ponce 68ddc3aaa4 Restoration of G-dependent bound in rgd_blk 
Due to a specific case for which coarse q-grid was not large enough [Found by Hyungjun Lee].
As it significantly increase the size ==> parallelization of the
routine.
 2020-08-03 18:48:16 +02:00
Samuel Ponce f8b8c56cd1 Merge remote-tracking branch 'gitlab/develop' into develop 2020-07-31 17:13:22 +02:00
Samuel Ponce e21e1d97e3 Line should have 512 characters 
Otherwise blank line with intel compiler.
 2020-07-29 18:51:38 +02:00
Samuel Ponce 1c13c595cf Remove unused variable. 2020-07-29 16:30:11 +02:00
Samuel Ponce 13acb3610a Removal of check_namelist_read following Hyungjun suggestion. 2020-07-29 15:47:35 +02:00
Samuel Ponce 3f51ac07c1 Merge remote-tracking branch 'gitlab/develop' into develop 2020-07-29 11:08:54 +02:00
Samuel Ponce 52d0883442 Also temps needs to be bcast in case of restart. 
Detected by test-suite.
 2020-07-29 11:04:11 +02:00
Samuel Ponce af6883a9ed nstemp needs to be bcast. 2020-07-29 10:45:14 +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
Samuel Ponce 866b16cc52 Small modification suggested by Feliciano. 2020-07-28 18:25:11 +02:00
Samuel Ponce 7f557c72c5 Remove one line. 2020-07-28 12:23:17 +02:00
Samuel Ponce 10d69542de Refactoring of suggested citations in EPW. 2020-07-28 12:13:11 +02:00
Samuel Ponce c95b8558d1 Bug solved in the case of superconductivity and parallel. 2020-07-24 17:46:24 +02:00
Samuel Ponce 0a78cf732a Removal of incorrectly added pw2wan90epw.f90 file 2020-07-24 17:15:45 +02:00
Samuel Ponce 6d0ffda863 CALL set_sym_bl() should not have been added. 2020-07-21 20:05:17 +02:00
Samuel Ponce 78bfa0cdec Pass nsym to kpoint_grid 
Note this breaks backward compatibility as it modified the content of
crystal.fmt.
 2020-07-21 19:54:26 +02:00
Samuel Ponce 510e41a08c Update epw_mob_ibte/epw3.in benchmark. 
Very similar numbers.
 2020-07-21 16:10:08 +02:00
Samuel Ponce 974b0526a5 Fix a bug when etf_mem < 3 and you do a restart. 2020-07-21 15:09:18 +02:00
Samuel Ponce 695a63872e Compute the IBZ only once at one place in the code. 2020-07-21 12:48:54 +02:00
Samuel Ponce 3cb30f9dae Merge remote-tracking branch 'gitlab/develop' into develop 2020-07-17 17:58:21 +02:00
H. Lee ab90f71fde EPW v5.3 2020-07-17 01:25:21 +02:00
zx199323 d5519dc304 bug fix 2020-07-15 13:04:06 -04:00
zx199323 e7de9fb46f minor fixes 2020-07-15 13:01:03 -04:00