scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
14,125 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

14125 Commits

Author SHA1 Message Date
giannozz 27bf099c5f Merge branch 'develop' into 'develop' 
Misc stuff

See merge request QEF/q-e!113
 2018-07-09 11:50:35 +00:00
Pietro Delugas 3b243c5ba5 Merge branch 'fix_format' into 'develop' 
fixed bug in writing the PP_INFO text of UPF v2

See merge request QEF/q-e!114
 2018-07-08 18:15:23 +00:00
Pietro Delugas f29af0c2ce fixed bug in writing the PP_INFO text of UPF v2 
a bad format was using when adding  upf%comment to PP_INFO text section.
 2018-07-08 20:03:04 +02:00
Samuel Poncé 2cc17ae28f Add the possibility of linear mixing for IBTE. 2018-07-08 16:06:15 +01:00
Pietro Delugas 88b1526fcd corrected version number 2018-07-06 17:36:48 +02:00
Paolo Giannozzi 36347ecd0f What 'dft-d' means made more explicit in documentation 2018-07-06 17:21:08 +02:00
Paolo Giannozzi a55a691cea Argh...version number hadn't been updated 2018-07-06 17:19:04 +02:00
Paolo Giannozzi e165d5cf88 Deleted draft of CPC paper 2018-07-06 09:26:57 +02:00
Paolo Giannozzi 4a41920baa Added #ifdef to allow compilation on gfortran v.4 2018-07-06 09:10:58 +02:00
Paolo Giannozzi f496be18ba Input documentation added, unused file removed 2018-07-05 20:59:06 +02:00
Paolo Giannozzi a929525d7b No valid reason to re-defined IFLAGS inside Makefiles 2018-07-04 16:42:12 +02:00
giannozz 7357cdbe3b Merge branch 'update_release_notes' into 'develop' 
Update release notes

See merge request QEF/q-e!108
 2018-07-04 09:14:20 +00:00
Pietro Delugas 8e39f874d8 update release notes 2018-07-04 11:06:03 +02:00
Pietro Delugas 10e533531c modified Makefiles to fix PGI compilation 2018-07-04 09:02:15 +02:00
Samuel Ponce 66eed22682 Change -\tau to +\tau for wigner_g 
Update EPW test-farm.
 2018-07-03 15:19:16 +01:00
Martin Schlipf 81b729018e Merge branch 'develop' into 'develop' 
fix make clean for SternheimerGW

See merge request QEF/q-e!107
 2018-07-03 09:08:45 +00:00
Martin Schlipf 647f310f8e fix make clean for SternheimerGW 2018-07-03 10:00:21 +01:00
Samuel Ponce bc2564cb8f Small bug in size of passed array. 2018-07-02 18:23:42 +01:00
Samuel Poncé 4a52ac98a2 The default value of dis_froz_max must be positive. 2018-07-02 11:51:27 +01:00
Samuel Poncé 22e9ca1251 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-07-02 09:50:13 +01:00
Samuel Poncé ddd1548796 One file was not removed in sequential 
Also increase logavg tol
 2018-07-02 09:49:36 +01:00
paoloumari eda5a19094 Merge branch 'develop' of https://gitlab.com/QEF/q-e into develop 2018-07-02 10:34:11 +02:00
paoloumari 3cc8ecf5c7 Removed call to delete subroutine debug_wfc 2018-07-02 10:33:02 +02:00
Paolo Giannozzi cc60aee967 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-07-02 08:17:43 +02:00
Paolo Giannozzi 3aa27d95ee Name conflict between XC routine "wigner" and module "wigner" of EPW 2018-07-02 08:16:49 +02:00
Samuel Ponce 617e253f43 Small tweaking of tolerence for the test-farm 2018-07-01 21:14:49 +01:00
Samuel Poncé 9c5d745d2c Update on the phonon averaging on modes. 2018-07-01 18:54:26 +01:00
Paolo Giannozzi 2ae3a77036 Missing #ifdef __MPI for use parallel_include 2018-07-01 18:50:02 +02:00
Samuel Poncé e8644a483b Average on lambda and gamma when phonon freq are degenerate. 2018-07-01 17:26:20 +01:00
Samuel Poncé 8cb97b078b Missing one test. 2018-07-01 16:32:57 +01:00
Samuel Poncé d0bca0f2d8 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-07-01 16:29:41 +01:00
Samuel Poncé 1e16c0491f Update of the EPW test-suite following the new WS vectors 
Also correct some small bugs.
 2018-07-01 16:28:40 +01:00
Paolo Giannozzi f320d0f6e0 Harmonization of newly added Makefiles with all other Makefiles; 
too long lines split;
added missing subroutine that should never be called (stops if called)
 2018-07-01 17:06:16 +02:00
giannozz 4387dbefb7 Merge branch 'fix_configure' into 'develop' 
F90 flags passed to fox config in a cleaner way

See merge request QEF/q-e!106
 2018-07-01 14:30:03 +00:00
Samuel Ponce 73371a59c5 Improved robustness of EPW (S. Ponce and C. Verdi) 
Explaintion:
The Wigner-Seitz construction in EPW was done by constructing a cell
centred unit cell. This is fine for electronic properties (this is what is done in wannier90).
However for phonon or electron-phonon properties, one can have issues when the cell
is tilded for example.
The proper way is to construct a set of WS vectors centred on pairs of atoms (phonons)
or atoms (el-ph).
In the matdyn code, a FT grid is constructed with weigths centred on pairs of atoms
and zeros everywhere else.
EPW now reproduced exactly the results of matdyn for the interpolated phonons at a
lower computation cost. Indeed we minimize the number of zeros by keeping the union
of values between all the cells.
In both cases this is very fast anyway but is important for el-ph properties.

A Wigner module was created to deal with this.

In addition, the subroutine cdiagh2 from PHonon/PH/rigid.f90 has been made public to
avoid code duplication in EPW
 2018-07-01 12:12:38 +01:00
Pietro Delugas 8f0669bc67 F90 flags passed to fox config in a cleaner way 
exporting all QE F90 compilers flags may not work in many situations:

now a FOX_FLAGS is defined in make.inc, this is passed to FoX configure.
The content of this flag is set during configuration.
The configure script exports a @foxflags@ variable
which may be filled as needed. To program  the possible  content of the variable
one has to edit the m4/x_ac_qe_f90.m4  script.
As for now the only case when it is needed, is with the  PGFORTRAN compiler,
when the -Mlarge_arrays is set, in this for the FoX library to be
compatible it is necessary to compile also FoX with the same flag.
 2018-07-01 08:50:55 +02:00
paoloumari d0466b4b77 Eliminated reference to deleted files. 2018-06-30 17:48:04 +02:00
paoloumari 3df0c87e8c Merge branch 'develop' of https://gitlab.com/QEF/q-e into develop 2018-06-30 10:41:46 +02:00
paoloumari 1c19a2f2a8 Updated 2018-06-30 10:39:46 +02:00
paoloumari 09316f96ee New simple_ip code 
P.Umari G.Prandini N.Marzari
 2018-06-30 10:34:40 +02:00
paoloumari 6c48beaf41 Updated. 2018-06-30 10:33:41 +02:00
paoloumari 5c33e6c21f Simple_bse code 
P.Umari G.Prandini N.Marzari
 2018-06-30 10:30:41 +02:00
paoloumari 49778475df Makefile for simple 2018-06-30 10:28:46 +02:00
paoloumari 7efd09ffa2 Added new simple codes 
P.Umari G.Prandini  N.Marzari
 2018-06-30 10:20:11 +02:00
paoloumari 5c2f037ce0 Added new simple code 2018-06-30 10:19:40 +02:00
paoloumari f1409c1daf Updated using makedep.sh 2018-06-30 10:18:43 +02:00
paoloumari db42f7b8b6 Updated using makedep.sh 2018-06-30 10:18:13 +02:00
paoloumari 5453e41e63 Updated using makedep.sh 2018-06-30 10:17:41 +02:00
paoloumari 4c06b691eb Update running makedep.sh 2018-06-30 10:17:10 +02:00
paoloumari 77881a0e05 Added support for new GWW/simple GWW/simple_bse GWW/simple_ip 2018-06-30 10:13:19 +02:00