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722 Commits

Author SHA1 Message Date
Samuel Ponce 4fcd059248 Debug for large integers 
Debug when the sum of lrepmatw2_tot and lrepmatw5_tot is larger than 4 bytes.
 2020-01-12 19:28:45 +01:00
Samuel Ponce 7bd5bead54 Revert previous. 2020-01-12 18:27:48 +01:00
Samuel Ponce edfa657a58 Also change kind 8 for the ind and indcb 2020-01-12 17:49:30 +01:00
Samuel Ponce cf69cb6a0f Forgot the _merge one. 2020-01-12 17:43:46 +01:00
Samuel Ponce d34b212407 Support for integer kind 8 byte 
for mp_sum and mp_bcast (only for vectors now).
 2020-01-12 17:02:01 +01:00
Paolo Giannozzi 3a5b0df082 More removal of unused references to DDOT 2020-01-09 15:33:14 +00:00
Samuel Ponce e643b3d727 Small beautification of EPW 
Courtesy of R. Margine.
 2019-12-04 09:23:25 +01:00
Samuel Ponce 008d11a23d Support for SCDM in EPW. 
Addition of a test.
Courtesy of R. Margine.
 2019-11-26 17:14:32 +01:00
giannozz eb750f785c Merge branch 'develop01' into 'develop' 
Re-activate superconductivity test.

See merge request QEF/q-e!663
 2019-11-22 17:17:06 +00:00
Samuel Ponce 8f0c995e9d Re-activate superconductivity test. 2019-11-22 18:09:39 +01:00
giannozz 6f5616ab19 Merge branch 'develop01' into 'develop' 
Addition of a new test for the HP code.

See merge request QEF/q-e!661
 2019-11-22 14:01:12 +00:00
Samuel Ponce 9889283173 Debug supercond. 2019-11-22 11:16:14 +01:00
Paolo Giannozzi fe5d08bd9a If ecutwfc < 4*ecutrho (something that should not be done but sometimes is), 
add warning message, check preventing ecutfock to become larger than ecutrho
make.depend in EPW updated
 2019-11-20 22:57:11 +01:00
Samuel Ponce 61df8418c6 Debug a deallocation. 
Temporary comment out epw_super/epw1.in and epw_super/epw2.in
[Not working at present].
 2019-11-20 17:21:37 +01:00
Samuel Ponce d30128f0ac Correct small typo 2019-11-20 15:40:35 +01:00
Samuel Ponce 5408f9167a Further cleaning/beautification. 2019-11-20 15:31:37 +01:00
Samuel Ponce 049bef5119 Move some subroutine from low_lvl to utilities. 2019-11-20 13:21:21 +01:00
Samuel Ponce 918f47a70c Rename superconductivity and broyden. 2019-11-20 10:49:26 +01:00
Samuel Ponce bd010bdd3c Few modifications to make it compile with debug flags. 2019-11-20 10:31:31 +01:00
Samuel Ponce 075e9717ba Beautification/cleaning by R. Margine. 2019-11-20 10:25:17 +01:00
Samuel Ponce c054ccd29a Make the transport part works in sequential. 2019-11-07 12:25:23 +01:00
Samuel Ponce c9e859da55 Partial implementation. Does read X.epmatkq1 
correctly in seq but not yet sparse.
 2019-11-06 19:13:41 +01:00
Samuel Ponce 5bc6e5b1d7 Make the iter merge routine works in seq. for EPW. 2019-11-06 17:54:00 +01:00
Samuel Ponce 9ddbb545db Merge remote-tracking branch 'gitlab/develop' into develop01 2019-11-06 14:11:56 +01:00
Samuel Ponce c8602feb81 Bug with qrad size detected by the test-farm. 2019-11-06 14:09:20 +01:00
giannozz 6b08dffef4 Merge branch 'patch-1' into 'develop' 
Avoiding floating point exception in some circumstances

See merge request QEF/q-e!634
 2019-10-26 10:21:48 +00:00
Samuel Ponce 0664701b08 Small modifications to the metal implementation. 2019-10-26 00:01:57 +01:00
Lee Evitts 189bb42de1 When options filqf & filkf are used (and fine mesh points are subsequently disabled), variables n*f* = 0. Sometimes this can result in a floating point error when it then tries to check the modulus within the same if statement (possibly compiler dependent?). Fixed by separating out into a new if statement. 2019-10-25 16:19:56 +00:00
Samuel Ponce d576f593c8 Fix restart dos when doing metal 2019-10-23 22:46:42 +01:00
Samuel Ponce f648c869c0 Update on the metal implementation 
Add a restart test
 2019-10-23 22:23:15 +01:00
Felix Goudreault ec40171c12 Printing DOS when doing IBTE for metals. 2019-10-23 15:54:45 -04:00
Felix Goudreault 131c312cf1 Fixed bugs for GNU compilers in metal implementation of IBTE in EPW. 
- Fixed closing file bug in IBTE.
- Cleaned up more in the printing routines of IBTE.
- Changed benchmark for the GNU compiler output for
epw_metals/epw_ibte.in test.
 2019-10-22 11:43:39 -04:00
Samuel Ponce e2cb21d7b5 Remove slicing and syntax. 2019-10-18 11:51:46 +01:00
Felix Goudreault 39064fa715 Finalized metals implementation for IBTE 
- Removed automatic metal detection in favor of a single input
parameter: 'assume_metal' which defaults to FALSE. When it's set to
TRUE, we consider a metal but the user should be aware of it.
- Implemented metals in ephwann_shuffle_mem.
- Cleaned and Dried the printing routines for IBTE and SERTA.
 2019-10-15 14:17:43 -04:00
Felix Goudreault b43a4eaff8 Fixed units for conductivity. 2019-10-10 17:34:35 -04:00
Felix Goudreault 595afa46db Implemented metals for IBTE. 2019-10-10 13:27:16 -04:00
Samuel Ponce d99bbdff6f Cosmetic changes. 2019-10-07 12:05:45 +01:00
Michael Hutcheon 7f65fd2414 Electron-Phonon nsigma fix 2019-10-03 15:06:34 +00:00
Samuel Ponce e6b1aed007 Forgot to remove a dummy variable from call to subroutine. 
Removed unused variables in EPW.
 2019-10-01 08:55:36 +01:00
Samuel Ponce 67b1a7dfa9 Remove unused variables in EPW 
Cleaning and update in pw2wan2epw for scdm.
 2019-09-30 18:15:19 +01:00
Samuel Ponce b6ce53f0a0 Update following averaging of the adaptative broadening. 
Also cleaning of unused variables.
 2019-09-30 16:11:19 +01:00
Samuel Ponce 710a686102 Update in EPW to pass the test-farm. 2019-09-30 11:18:58 +01:00
Samuel Ponce b970a163c2 Debug fermi level determination. 2019-09-29 18:14:12 +01:00
Samuel Ponce 3154da0930 Change SQRT to DSQRT for increased precision. 2019-09-29 17:28:15 +01:00
Samuel Ponce 983a8a57e8 Remove unused variable, cleaning and avoid possible divide by 0. 2019-09-29 16:42:55 +01:00
Samuel Ponce 27828f85f8 Proper writing of adaptative with multiple core 
Adding of polar flag to epw test.
 2019-09-26 22:53:00 +01:00
Samuel Ponce 99ae7e9fcc Debug EPW in the case of use_ws and restart. 
Update the polar transport test.
 2019-09-25 14:40:17 +01:00
Samuel Ponce ad448a25ff Debug missing vme in epw1 super and only master reading bvec 2019-09-23 17:29:43 +01:00
Samuel Ponce 85be4a95ca Cleaning in the EPW transport module. 2019-09-23 11:49:15 +01:00
Samuel Ponce f1a8ada086 Debug scdm in EPW 
Courtesy of R. Margine.
 2019-09-23 11:29:18 +01:00
Samuel Ponce e67c9e9dd9 Change the default vme == .false. to .true. 2019-09-21 17:09:48 +01:00
Samuel Ponce 8a7abb279c Creation of modules 
- Rename of dynmat module to avoid PGI clash with phonon
- place all functions from pw2wan2epw.f90 in low_lvl
 2019-09-21 16:49:41 +01:00
Samuel Ponce 849159789b More modularization of EPW. 2019-09-21 13:39:09 +01:00
Samuel Ponce 66eee42b5a Correct order in Makefile ... 2019-09-20 14:32:57 +01:00
Samuel Ponce 6259de25d9 Creation of a rotate, broyden and dvqpsi modules. 2019-09-20 12:07:59 +01:00
Samuel Ponce 0504c59d11 Was not compiling with gfortran. 2019-09-20 11:20:10 +01:00
giannozz 1fa60226f9 Merge branch 'epw_cartesian' into 'develop' 
EPW: support for cartesian coordinates in fine grid files

See merge request QEF/q-e!587
 2019-09-19 16:39:57 +00:00
Samuel Ponce 1edf717e09 New input variable needs to be bcast. 2019-09-19 17:29:35 +01:00
Samuel Ponce 9fa439173e Cleaning of Roxana 
Also addition of scdm support.
 2019-09-19 16:54:48 +01:00
Samuel Ponce 64abe2a438 Also add readgmap to io_epw 2019-09-19 15:28:29 +01:00
Samuel Ponce 6bc9564d29 Circular dependence due to multiple IO modules. 
Simplified all:
io_var: all variables used to open files
io_epw: all IO routines
io_eliashberg: all IO routine for superconductivity
 2019-09-19 15:22:42 +01:00
noemas ea3e6b4db8 EPW: support for cartesian coordinates in fine grid files 2019-09-19 14:51:59 +02:00
Samuel Ponce 2bff9d8c43 Debug EPW compilation in sequential. 2019-09-19 12:37:30 +01:00
Samuel Ponce 915a2c59ab Debug with lifc in the case of non-cubic materials. 
Courtesy of Noe Mascello
 2019-09-18 16:28:31 +01:00
Samuel Ponce b104c30bab Encapsulation and modularization of indabs. 2019-09-17 11:18:48 +01:00
Samuel Ponce 6a59b27763 Creation of a broadening routine. 2019-09-17 09:52:06 +01:00
Samuel Ponce 041a97633e Debug in para 
Update reference files.
Warning: epw_mob_ibte_sym/epw5.in reference test changed a lot !
 2019-09-16 11:54:57 +01:00
Samuel Ponce 2bc2c0e4ed Add printing of thres and adapt. smearing values. 2019-09-14 17:50:36 +01:00
Samuel Ponce 09ba7a7df8 New tests for ibte mobility. 2019-09-14 17:44:54 +01:00
Samuel Ponce 7211bde18a Update restart epw3.in 2019-09-14 16:42:33 +01:00
Samuel Ponce 38b693d016 Encapsulate Fermi level detection. 
Update epw2.in from ibte mob test.
 2019-09-14 16:17:50 +01:00
Samuel Ponce 8392d54d2d Final cleaning and modularization. 2019-09-13 17:28:34 +01:00
Samuel Ponce 27878e7f31 Creation of a new rigid_epw module 
Bug corrected. dynq was intent(in) passed to rgd_blk but should have been inout.
 2019-09-13 16:28:58 +01:00
Samuel Ponce 4d864a8c78 Creation of a new poolgathering module 
Various checking on allocate and cleaning.
 2019-09-13 15:10:03 +01:00
Samuel Ponce 7402fb7ca9 Clean ephwann_shuffle and add allocation check. 2019-09-13 11:17:15 +01:00
Samuel Ponce e0014884bb Debug allocation of cu and restructuring. 2019-09-12 17:50:14 +01:00
Samuel Ponce a230544e52 Debug error mobility calculation. 2019-09-12 16:38:31 +01:00
Samuel Ponce 49a4e12220 Allocate checking and re-structuring. 2019-09-12 15:54:26 +01:00
Samuel Ponce 3426ec0264 Debug IFC for epw_soc/epw2.in test 
Further cleaning as well.
 2019-09-12 13:58:35 +01:00
Samuel Ponce b3744ba3f1 Add check on ALLOCATION/DEALLOCATION 2019-09-12 10:48:36 +01:00
Samuel Ponce 49c40ecbf6 Adding check when allocating and deallocating. 2019-09-11 17:28:15 +01:00
Samuel Ponce 18867e6504 Now nk1, nk2, nk3 and nq1, nq2, nq3 
are replaced internally in EPW by
nkc1, nkc2, nkc3, nqc1, nqc2, nqc3 as the
coarse k and q grids.
This is required to avoid confusion with the nk? nq? variables
used by QE modules.
 2019-09-11 16:25:34 +01:00
Samuel Ponce df29bbe6ec Coarse grids (nq and nk) are now part of epcom module 
Debug IFC
 2019-09-11 15:43:38 +01:00
Samuel Ponce e8562840aa Debug when lifc = .true. 
epw_metal/epw2.in is now passing.
 2019-09-11 14:27:14 +01:00
Samuel Ponce 6ffc53d08a Cleaning of readmat 2019-09-10 17:17:02 +01:00
Samuel Ponce 54f425aa8b Debug wrong type in readmat. 2019-09-10 17:17:02 +01:00
Samuel Ponce 0d856bfc5e Cleaning and debug with crystal ASR 2019-09-10 17:17:02 +01:00
Samuel Ponce 2d535b656a epw_base test 1-6 works. 
Tests with etf_mem 2 are failing at the moment.
 2019-09-10 17:17:02 +01:00
Samuel Ponce a48268031b Sumr cannot be put to 0 
Indeed one need to substract it for other q-points.
 2019-09-10 17:17:02 +01:00
Samuel Ponce 21e6460c93 Correction definition of non-symmorphic groups. 2019-09-10 17:17:02 +01:00
Samuel Ponce 57240d7054 epw_base/epw1.in passes in sequential and in para. 2019-09-10 17:17:02 +01:00
Samuel Ponce e5bd7fd675 Calculations goes to the end but problem with weights. 2019-09-10 17:17:02 +01:00
Samuel Ponce 1af62181bf Debug to pass test-suite 2019-09-10 17:17:02 +01:00
Samuel Ponce c8ade1cc9c Fix compilation 2019-09-10 17:17:36 +01:00
Samuel Ponce 6b4b3ca063 Cleaning (Roxana). 2019-09-10 17:17:02 +01:00
Samuel Ponce 9074b6b8e2 Cleaning of Wannier and Wigner. 2019-09-10 17:17:02 +01:00
Samuel Ponce 7b411aafdc Clean and update transport modules. 2019-09-10 17:17:02 +01:00
Samuel Ponce 55bbe35e59 Clean star and transport. 2019-09-10 17:17:02 +01:00
Samuel Ponce 0392d3f6d4 Cleaning wan2bloch + add automatically write_bvec 2019-09-10 17:17:02 +01:00
Samuel Ponce 1cfcbac0ea Cleaning of wan2bloch. 2019-09-10 17:17:31 +01:00
Samuel Ponce d628b7ec12 Move transportcom into elph2 2019-09-10 17:17:02 +01:00
Samuel Ponce c6e30e4015 Move system_mem_usage into low_lvl module 2019-09-10 17:17:02 +01:00
Samuel Ponce dda26a822b Add adapted citations at the end of the code. 2019-09-10 17:17:02 +01:00
Samuel Ponce a4888d32a6 Place set_nb in low_lvl module 2019-09-10 17:17:02 +01:00
Samuel Ponce 0de5829c03 Creation of a cumulant module. 2019-09-10 17:17:02 +01:00
Samuel Ponce dc629f3ef9 Create spectral function module. 2019-09-10 17:17:02 +01:00
Samuel Ponce 6b888076dc Creation of a self-energy module. 2019-09-10 17:17:02 +01:00
Samuel Ponce f66fc05f7e Cleaning of EPW. 2019-09-10 17:17:11 +01:00
Samuel Ponce 35e80c456d Remove ktokpmq file. 2019-09-10 17:17:02 +01:00
Samuel Ponce 5f0500ce69 Revert kfold 2019-09-10 17:17:02 +01:00
Samuel Ponce 23c3318147 Cleaning and restructuring. 2019-09-10 17:17:02 +01:00
Samuel Ponce 322b89e679 Modification of writing for transition prob 
and cleaning.
 2019-09-10 17:17:02 +01:00
Samuel Ponce 2d303c407b Cleaning of EPW. 2019-09-10 17:16:15 +01:00
Samuel Ponce b0845b872f Cleaning. 2019-09-10 16:31:31 +01:00
Samuel Ponce 226c207c53 Cleaning/Beautification. 2019-09-10 16:31:32 +01:00
Samuel Ponce eae6d5b17e Align with Github. 2019-09-10 16:31:31 +01:00
giannozz 009e67c5ca xlf porting 
Misc changes to make QE run with ppc64 machines, linux and xlf:
call flush(*) replaced by standard (?) command flush(*)
getpid #define-d as integer for xlf
configure (partially) updated, sets -d__XLF
 2019-08-22 15:42:49 +02:00
giannozz 4d8e1feda5 Merge branch 'myqe' into 'develop' 
Ewald parallelization + xlf and misc fixes

See merge request QEF/q-e!567
 2019-08-22 09:04:24 +00:00
Paolo Giannozzi 225ef81c85 Incorrect number of arguments in call to errore 2019-08-22 09:23:28 +02:00
giannozz 1a60172235 Merge branch 'myqe' into 'develop' 
seqopn cleanup

See merge request QEF/q-e!566
 2019-08-21 17:27:29 +00:00
Paolo Giannozzi 322f6b2d6b Removal of unused variables 2019-08-21 09:51:27 +02:00
Samuel Ponce 0966139f17 Small bugfix. 
Courtesy of Jae-Mo Lihm ( Seoul National Univ. )
 2019-08-13 14:27:08 +01:00
Paolo Giannozzi ebbb788aa8 No need to add a new variable "isolveph" containing information on the 
diagonalization for the phonon code: existing variable "isolve" does the job.
make.depend updated
 2019-08-07 19:46:20 +02:00
Samuel Ponce ba7f43b489 Add a new input variable that controls the nb of 
conduction carriers in the Ziman's conductivity formula.
 2019-08-01 16:13:37 +01:00
Samuel Ponce 28fb9455c1 Debug of USPP 
By R. Margine.
 2019-07-17 11:46:47 +01:00
Samuel Ponce d0004bc8c2 Modification to support Python 2 and 3. 2019-06-25 15:41:34 +01:00
Felix Goudreault fe7ad4e841 Modified pp.py script so that xml format is detected 
- Do not rely anymore on the fact that a calculation is noncolin to
detect the xml format. As in the readmat_shuffle module, this is done by
checking if a '.xml' file exists while the other 'unformatted' filename
does not exists.
 2019-06-05 18:01:25 +01:00
Felix Goudreault 2974cf3a7f Created subroutine to detect xml formatted files 
- For dynamical mattrices and interatomic forces files.
- The xml format is detected by checking if an '.xml' file exists. If
not an error is raised. If both file (unformatted and formatted) exists.
An error is also raised.
 2019-06-05 18:01:25 +01:00
giannozz d860972620 [Skip-CI] Limitations of Gamma-only phonon code better specified 
make.depend updated
 2019-05-24 15:35:56 +02:00
giannozz 000ca36897 [Skip-CI] remove obsolete definitions of DIRECT_IO_FACTOR 2019-05-20 21:17:00 +02:00
Pietro Delugas 9c57ce63af IOLENGTH in EPW determined runtime with INQUIRE 
in epw some direct files are opened without using diropn, they were
using an hardcoded value for the IOLENGTH value. This was causing the
program to fail when the program was compiled for  KNL and SKL
machines.
As a temporary solution compute IOLENGTH with INQUIRE runtime.
More elegant solution use diropn to open files for direct access.
 2019-05-20 19:15:53 +02:00
Samuel Ponce 52696c802b Removal of the input variable filukk. 
Change a davcio to read_wf.
 2019-05-15 11:47:50 +01:00
Samuel Ponce c0a5bc6386 Debug raised by PGI on the test-farm 2019-05-15 00:32:13 +01:00
Samuel Ponce 889d14a100 nrot was not assign. 
Bug found by Paolo.
 2019-05-14 22:29:42 +01:00
Samuel Ponce ea87b74b43 Change MPI_WRITE_AT_ALL to MPI_WRITE_AT 
Collective writing does not seem to improve performance.
 2019-05-14 08:21:55 +01:00
Samuel Ponce 54bc0dd8ae Merge remote-tracking branch 'gitlab/develop' into develop01 2019-05-14 08:10:39 +01:00
Samuel Ponce 94ed130b4f Remove allocate 2019-05-14 08:09:35 +01:00
Paolo Giannozzi ba6eb8e616 DOS characters CRLF (or whatever it is) removed from recently added 
routine: they break the "make depend" machinery. make.depend updated.
 2019-05-12 09:14:14 +02:00
Samuel Ponce edac3d551d Beautifications in EPW 2019-05-03 12:46:50 +01:00
Samuel Ponce 94986247ea EPW was relying on some allocatation being present 
in read_file which has been changed in PW.
 2019-04-30 18:38:37 +01:00
noemas 212e57055a minor fix for EPW postprocessing 2019-04-26 16:06:05 +00:00
Samuel Ponce 9b6a8434f8 The index of epc were reverted in print_gkk 
First band index refers to k+q and second index to k.
 2019-04-25 18:00:33 +01:00
Samuel Ponce 2ad8050ebe Debug raised by test-farm. 2019-04-25 15:57:17 +01:00
Samuel Ponce d4caadf36b Beautifications 2019-04-25 14:05:32 +01:00
Samuel Ponce 859990fdf9 Beautifications. 2019-04-25 11:22:27 +01:00
Samuel Ponce ea2c1ce047 Debug the test-suite/epw_metal test case 2019-04-25 10:13:58 +01:00
Samuel Ponce 729df5212a Debug raised by the test-farm. 
epw_base OK
epw_metal KO
 2019-04-24 18:26:08 +01:00
Samuel Ponce e8c1a8bfc8 Further memory leaks debugs 2019-04-24 12:11:43 +01:00
Samuel Ponce b83bcfb822 Remove memory leak 
Beautification of the code.
 2019-04-23 22:29:57 +01:00
Paolo Giannozzi 6cd2c4b74f Merge branch 'develop' of gitlab.com:QEF/q-e 2019-04-23 08:23:33 +02:00
Samuel Ponce 9ef477916b Debug raised by test-farm 
The local/global spin index are only computed on the coarse grids.
At the moment not used on the fine grid --> dummy array passed to efermig
 2019-04-22 12:45:51 +01:00
Paolo Giannozzi b9e7f2a6c5 Removal of unused variables and options, make.depend updated 
Release-notes updated with recent PPACF fixes by Yang Jiao (Chalmers)
 2019-04-21 21:03:32 +02:00
Samuel Ponce ecc5631b67 Create local EPW et_loc, et_all, isk_loc, isk_all 2019-04-18 19:23:10 +01:00
Samuel Ponce 00caf92deb Speedup by replacing nrx by nq in rgd_blk 
Also beautification of rigid_epw.f90
 2019-04-18 16:30:42 +01:00
giannozz d45868f5fa Merge branch 'master' into 'develop' 
Misc small fixes

See merge request QEF/q-e!411
 2019-04-17 13:19:04 +00:00
Paolo Giannozzi 46873f29ff make.depend updated 2019-04-17 09:17:17 +02:00
Samuel Ponce 5dc4bedcdd Use internal to EPW klists: 
xk_loc, xk_all and xk_cryst.
This is important to keep consistenty throughout.
 2019-04-16 11:34:41 +01:00
Paolo Giannozzi 215a70b0c8 Variable "ftau" (fractional translations in FFT grid units) is a source 
of dangerous confusion: the "true" fractional translations, in crystal
axis units, are in "ft". First batch of removals, notably from smallg_q
(where it was not used) and from code calling it. More will come soon.
Updated release checklist, fixed typo in README.md
 2019-04-08 21:19:02 +02:00
Samuel Ponce df83585b3a Change in post-processing superconductivity 
The distance with respect to the Fermi level was not taken into
account when writing on files the superconducting gaps on the Fermi surface.

Issue raised by Miao Gao and solved by R. Margine and S. Ponce.
 2019-04-02 23:53:48 +01:00
Samuel Ponce 596a87185d Modifiction to pp.py script and phonon self-energy 
- Removal of the xml conversion from the pp.py script
- Creation of a separate pp-xml.py script
- Change of sign in the retarded phonon self-energy to match with the
correct Eq. 145 from RMP 89, 015003 (2017)
 2019-03-29 17:51:05 +00:00
Paolo Giannozzi a4224c41ed Files for Ford documentation (slightly) updated, with removal of references 
to obsolete stuff like qe-forge
 2019-03-29 11:32:34 +01:00
Samuel Ponce f48860d1b1 Various fixes 
- Debug dfnk bug (only affect ibte not SERTA).
- Take eig wrt to Fermi level
- Missing spin factors
- Update mobility benchmark (values almost the same but population much closer to 0 as it should be).
 2019-03-25 11:37:08 +00:00
Samuel Ponce 59a4201fdd Remove comment "no ultrasoft". 2019-03-13 11:33:27 +00:00
Samuel Ponce 45273ce0ca Correct copyright. 2019-03-05 23:42:13 +00:00
Paolo Giannozzi 6834a502ef [Skip-CI] Obsolete version 'svn' replaced by 'git'; various .PHONY of questionable 
usefulness, referring to no longer existing procedure devised for svn, removed
 2019-03-01 17:42:56 +01:00
Samuel Ponce 0c470ac075 Align EPW with Wannier v 3.0.0 
Also changed EPW version number from 5.0 to 5.1
Add new tests to test vme velocity with the bvec from Wannier (2 new tests).
Remove not needed call to dvanqq2 in epw.f90
 2019-02-27 18:14:19 +00:00
Paolo Giannozzi 6ebf512b64 Merge branch 'develop' of gitlab.com:QEF/q-e 2019-02-08 10:30:24 +01:00
Paolo Giannozzi 1f79f1f688 Some confusion with dependencies 2019-02-07 21:31:19 +01:00
Paolo Giannozzi cebb7c1765 Initialization of "ortho" (or "diag") group taken out from mp_startup routine. The reasons for this are 
- to avoid unneeded dependencies: currently each and every code that initializes mpi depends upon LAXlib,
  including those that never diagonalize a matrix (e.g., ld1.x). This is completely ridiculous.
- to be free to choose the parallelization of linear algebra after data is read and metabolized.
  It used to be done like that some time ago, by the way.
IMPORTANT NOTICE: all codes that use parallelization of linear algebra MUST explicitly call mp_start_diag.
Currently this is done by: cp.x, pw.x, neb.x, ph.x, projwfc.x. All other codes cannot currently use linear
algebra parallelization (linear algebra will run on 1 processor).
 2019-02-07 21:06:21 +01:00
Paolo Giannozzi e0a1dc0c03 Minor documentation and make.depend updates 2019-02-07 14:12:52 +01:00
Samuel Ponce c2ef20a5e7 Update to EPW USPP to support time-reversal symm. 
Courtesy of R. Margine.
 2019-02-04 18:02:45 +00:00
Samuel Ponce 92d7ce5df2 Update mobility output format. 
Also add transpose (sr) when symmetry is used.
 2019-02-04 17:40:27 +00:00
Samuel Ponce 4fc3cd8bc5 Debug when only CB was computed. 
Previously a restart was needed. Should now work directly.
 2019-02-01 10:46:41 +00:00
Paolo Giannozzi 00ff840eed More mp_global cleanup: PHonon, GWW 2019-01-31 22:09:24 +01:00
Samuel Ponce 8ee96192df Small cosmetic improvement and checks. 2019-01-27 13:32:40 +00:00
Samuel Ponce 47fce6c983 Debug for USPP with EPW in parallel. 
Fixed by Roxana.
 2019-01-24 17:01:37 +00:00
Samuel Ponce d2e2945b9b Temporary debug stuff 2019-01-24 16:41:53 +00:00
Paolo Giannozzi 0ec4ca0619 EPW make depend updated, uneeded files removed 2019-01-22 22:37:32 +01:00
fabrizio22 9c87cf7106 full lsda rho conversion 2019-01-21 12:02:37 +01:00
Samuel Ponce 1172a7d20d Disable qwindow when doing Superconductivity 
Also disable the epw test on USPP for now.
Lower tolerence for HOMO/LUMO relative accuracy
 2019-01-18 19:11:35 +00:00
Samuel Ponce 49ba55bdd2 Addition of the call to rhoz_or_updw in epw_setup 2019-01-18 17:36:25 +00:00
Samuel Ponce 818d55e440 USPP support for EPW 
Ultrasoft support for EPW + various cleaning.
Addition of a new uspp test.

- Roxana Margine and Samuel Ponce
 2019-01-17 18:25:37 +00:00
Paolo Giannozzi e42041360b Merge branch 'develop' of gitlab.com:QEF/q-e 2019-01-16 21:48:07 +01:00
Paolo Giannozzi f1b4f3d510 Miscellaneous cleanup: release notes, make.depend in EPW, pseudopotentials. 
About the latter: please do not add PP files to the distribution unless
really needed; download them from the web instead.
 2019-01-16 21:13:04 +01:00
fabrizio22 f3114d67e1 merge develop with rho_updw_mz 2019-01-14 11:40:47 +01:00
Samuel Ponce 7ed42041ba Debug use_ws ==.true. in para 
The wannier centers were not properly bcasted from loadumat.
A test was added to the test-suite to test the new Wigner-Seitz construction
(epw_base/epw10.in)

Various cleaning.
 2019-01-11 17:28:44 +00:00
Samuel Ponce 6488d63431 Update of the cumulant 
Now the Cumulant expansion is computed with both convolution and FFT
Courtesy of C. Verdi.
 2019-01-11 12:10:53 +00:00
Samuel Ponce c3db221655 Small debug of previous commit. 2019-01-11 10:24:09 +00:00
Samuel Ponce bbb38902a4 Various updates 
Replaced QPeig_read with iuqpeig in io_epw.f90, elphon_shuffle_wrap.f90, pw2wan2epw.f90

Updated alignments and format  in epw.f90, epw_readin.f90, loadkmesh.f90, loadumat.f90,  kfold.f90

allocate_epwq.f90
-----------------------------------------
1) - Updated based on PHonon/PH/allocate_phq.f90

2) - dpqq and dpqq_so should be allocated if [okvan .and. (epsil .or. zue .or. l_head)]

2) - Removed int3 and int3_nc allocation from allocate_epwq (they are only used for US)
   - It should be allocated in some place similar to PHonon/PH/phqscf.f90 or PHonon/PH/elphon.f90?

3) - Moved allocation of nbnd_occ(nks) to epw_setup.f90 as in PHonon/PH/phq_setup.f90

4) - Moved allocation of transp_temp(nstemp) to epw_setup.f90
=========================================

epw_setup.f90
-----------------------------------------
1) - Updated based on PHonon/PH/phq_setup.f90

2) - Should we remove the lines for lgamma_gamma, alpha_mix, flmixdpot?
   - I commented out these lines for now and the result seams unchanged.

3) - I think we can also remove the lines where npertx is defined.
=========================================

epw_summary.f90
-----------------------------------------
1) - Updated based on PHonon/PH/phq_summary.f90

2) - Updated alignment
=========================================

openfilepw.f90
-----------------------------------------
1) - Updated based on PHonon/PH/openfilq.f90

2) - Should we remove the lines where dvscf file used to be read?
   - These lines are commented out.
==========================================

epw_init.f90
------------------------------------------
1) - Updated based PHonon/PH/phq_init.f90

2) - Removed calls to struc_fact, init_vloc, init_us_1 and gk_sort.
   - These subroutines are already called in epw_readin.f90
     through the call to read_file.

     CALL read_file (PW/src/read_file_new.f90)
       -> CALL read_xml_file (PW/src/read_file_new.f90)
            -> CALL struc_fact (PW/src/struc_fact.f90)
            -> CALL init_vloc (PW/src/init_vloc.f90)
==========================================

dvanqq2.f90
------------------------------------------
1) - Updated based on PHonon/PH/dvanqq.f90 and added documentation
==========================================

elphon_shuffle_wrap
------------------------------------------
1) - Updated call to createkmap_pw2
   - It seams that xq0 doesn't need to be given in
     createkmap_pw2(xk_all, nkstot, xq0) since

     xq0(:) = zero
     CALL createkmap_pw2(xk_all, nkstot, xq0)

     and createkmap_pw2 is only called here
==========================================

createkmap.f90
------------------------------------------
1) - Updated createkmap_pw2 based on ggen subroutine from Modules/recvec_subs.f90
   - Removed kmap writing in createkmap_pw2 since this is in fact written in createkmap

2) - Added documentation

3) - Removed the check on xk_cryst since this is already done on xk and the two arrays are the same.

refold.f90
------------------------------------------
1) - Added documentation

2) - This subroutine could be moved at the end of createkmap.f90 file
     since it is only called once in createkmap_pw2
==========================================

Update made by Roxana Margine.
 2019-01-10 18:17:07 +00:00
Samuel Ponce 58a3fda0c5 Correction to the indirect absorption routine 
and when external eigenvalues are read (e.g. GW values).
Courtesy of Kyle Bushick and Emmanouil Kioupakis.
 2019-01-09 15:16:09 +00:00
Samuel Ponce 869f8a5295 Cumulant spectral function. Update of the routine. 
Courtesy of C. Verdi. The epw9.in test from the test-farm has been updated.
 2019-01-09 12:22:43 +00:00
Paolo Giannozzi a323a89b01 Pseudopotential cleanup: 
- variable oldvan deleted. I think everything should work as before,
  because both Q functions and the Herman-Skillman grid are correctly
  computed in this case as well, but cannot check it. The old Vanderbilt
  format is anyway really old, dating back to 20 years or so.
- variable newpseudo merged into the upf% structure as upf%is_multiproj.
  I think I have reproduced exactly the previous behaviour but again
  cannot check it. I haven't checked the current logic (or lack thereof)
  of this variable, but a better logic would be to actually check whether
  the PP is multi-projector and in all cases (USPP and PAW as well as NCPP)
 2018-12-31 15:43:38 +01:00
Samuel Ponce ffd8370461 Modifications to make the scissor work correctly. 2018-12-13 16:10:49 +00:00
Samuel Ponce aef515e8bb Replacement of celldm(1) by alat. 2018-12-03 10:09:15 +00:00
Samuel Ponce a54225c766 Add initialization to zero of cfac, cfacq 
This is important in the case of use_ws because not all elements are accessed
and can result in NaN if not initizalized.
 2018-11-27 16:36:55 +00:00
Samuel Ponce 4309e07f9f Addition of possible scissor shift in the qwindow. 2018-11-27 15:34:48 +00:00
Samuel Ponce 9bfc56a14f Optimization to the qwindow routine. 
In the case of random grids.
 2018-11-19 10:19:30 +00:00
Samuel Ponce 145fc74df1 Select q-point extension to random grids. 
Also modification of the pp.py script to be able to convert dyn file from
text to XML format. Courtesy of Shunhong Zhang.
 2018-11-17 16:45:36 +00:00
Samuel Ponce b1ce6db9f8 Debug in the case of ultra-dense grids 
lower_bnd and upper_bnd needs to be of MPI_OFFSET_KIND/kind8 rather than INTEGER kind4 (too small).
 2018-11-11 13:06:12 +00:00
Samuel Ponce a0871826a4 Debug detected by test-farm. 
nrot was not correctly bcast.
 2018-11-10 17:00:38 +00:00
Samuel Ponce e52fa60d33 Optimization of the IBTE symmetry printing routines. 2018-11-10 15:27:10 +00:00
Paolo Giannozzi 43c2c5b69b Miscellanous updates to documentation and dependencies; new checks in the 
phonon code to prevent execution in non-implemented cases (NOT YET WORKING
because variables lxdm and dft_d3 are not properly set when file is read!);
removal of unused variables
 2018-11-08 10:47:14 +01:00
Samuel Ponce 72a9842d4c Bcast BZtoIBZ in qwindow. 2018-10-29 17:30:24 +00:00
Samuel Ponce 5757e1c103 Optimization of the selecq routine. 2018-10-29 16:38:04 +00:00
Samuel Ponce 299b7a1ebe Merge remote-tracking branch 'gitlab/develop' into develop 2018-10-23 18:21:10 +01:00
Samuel Ponce a99e23f4d4 Debug in case of ws_use false for velocity. 2018-10-23 18:08:34 +01:00
Paolo Giannozzi 3b4bbde193 Minor updates to build mechanism, mostly for MKL on Mac: is there anybody 
with a Mac and MKL available for testing?
 2018-10-23 13:28:14 +02:00
Samuel Ponce 02a040bf3e Modification to read the new .bvec files 
for the upcoming new W90 release.
 2018-10-19 15:58:56 +01:00
Samuel Ponce f27ee5b6e9 Issue with seq. compilation. 2018-10-17 14:07:25 +01:00
Samuel Ponce 318b3d94ec Correct typo. 2018-10-17 11:40:20 +01:00
Samuel Ponce 8776b9faf8 Update the EPW make.depend 2018-10-17 11:38:40 +01:00
Samuel Ponce 6a3fd46004 Update of superconductivity 
Issue related to ef and ef0 being different. Courtesy of R. Margine.
Also change from eps2/ry2meV to eps8.
Update of superconductivity reference.
Addition of epf17(:,:,:,:) = czero initialization in the q-loop.
 2018-10-17 11:20:57 +01:00
Samuel Ponce 51e3f0d079 Corrections regarding elec self-energy restart option. 2018-10-17 10:33:17 +01:00
Samuel Ponce 130204d63e Bug in parallel raised by test-farm 2018-10-16 22:01:59 +01:00
Samuel Ponce f5ff40b4e1 Debug for serial case. 
IBTE must be compiled with MPI.
 2018-10-16 18:12:52 +01:00
Samuel Ponce dd817a575a Cleaning and optimization in EPW 
1) Complete re-writing of the IBTE (at least an order of magnitude faster).
2) Supporting both k-point symmetry and no-symmetry
3) Creating of a few new modules
4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry.
Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but
epw_mob_ibte_sym is much faster.
 2018-10-16 17:06:08 +01:00
Samuel Ponce b1f3181fb0 Creation of a io_scattering module. 2018-10-11 17:13:33 +01:00
Samuel Ponce 4c70653010 Removal of the print_mob files (now in printing.f90 module). 2018-10-11 16:41:00 +01:00
Samuel Ponce b634ca897d Creating of a printing module. 2018-10-11 16:40:30 +01:00
Samuel Ponce 1cf7322507 Update epw test-farm 
(see previous commit).
 2018-10-11 16:05:38 +01:00
Samuel Ponce 50c0cc93e8 Update the way WS is constructed. 
If use_ws == .true. use wannier_centers and atomic positions
If use_ws == .false. use zone centered Wigner-Seitz. This should
recover the behavior of EPW from QE 6.2.1 and before.
Thefore I have to update benchmark file (other benchmark directory will follow).
 2018-10-11 14:54:17 +01:00
Paolo Giannozzi a4a8f7ad5c [no-CI] Compilation problem for EPW on gfortran: a 4-dimensional array was 
referenced as 2-dimensional. Hope my fix is correct.
 2018-09-25 07:36:03 +02:00
Samuel Ponce 75fe313af5 Temporary fix to pass the test farm. 
The issue will be address soon.
 2018-09-24 09:52:07 +01:00
Samuel Ponce 25ed0d07a2 Debug raised by test-farm 
Imposition of the phase (input variable lphase) is crucial to obtain
consistent results between etf_mem 1 and 2.
lphase has therefore been added to the input of the epw_polar test.
 2018-09-22 18:00:43 +01:00
Samuel Ponce e81850cabe New implementation of the WS vectors in EPW 
The new implementation relies on Wannier centers positions and is
triggered with the input variable "use_ws == .true."
When false, recover the old behavior.
No test has been added yet for this.

The update of the epw_polar test epw2 and epw3 is because of the
removal in EPW of the exponential look-up table which slightly change
numerical results.
 2018-09-21 11:42:24 +01:00
Samuel Ponce e4d5c8f384 Treat CB and VB differently to determine Fermi lvl. 
This allows to got to much lower temperature with the bisection algo.
 2018-09-17 15:02:37 +01:00
giannozz 240526cc33 Merge branch 'hp' into 'develop' 
Implementation of the new code hp.x to compute Hubbard U from DFPT

See merge request QEF/q-e!164
 2018-08-29 21:02:14 +00:00
Samuel Ponce 72a8f3c7d6 Correct some circular dep. in EPW 2018-08-29 17:28:35 +01:00
Samuel Ponce e2f6df6f6d Creation of an iso and aniso modules. 2018-08-29 16:24:35 +01:00
Samuel Ponce 62569e05bf Creation of a IO module for superconductivity 2018-08-29 15:50:32 +01:00
Iurii Timrov 0bc76d8100 Implementation of the new code hp.x to compute Hubbard U from DFPT. 
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
 2018-08-29 14:54:42 +02:00
Samuel Ponce 7949a992c4 Correcting a bug raised by test-farm. 2018-08-22 16:21:56 +01:00
Samuel Ponce acdce530c9 Additional para at the level of ephwan2blochp. 2018-08-21 17:25:50 +01:00
Stefano de Gironcoli 662334e44b epw.x needs to know about LAXlib ... how could have been working before ? 2018-08-15 07:06:41 +02:00
Stefano De Gironcoli d0ceafaf92 a single libks_solvers.a library is created. 
Makefiles of the children codes are updated to use it.
 2018-08-14 07:42:30 +02:00
Paolo Giannozzi cc3eec19ee Variables moved from phcom to units_lr (recent commit) 2018-08-09 16:33:08 +02:00
giannozz 54abe91aa3 Merge branch 'feature/RefactorWfcModuleName' into 'develop' 
Rename module wavefunctions_module to wavefunctions

See merge request QEF/q-e!118
 2018-07-18 15:58:00 +00:00
Samuel Poncé b54b0ea361 Load rebalancing of k-point in the case of 
IBTE and homogeneous grid with k-point symmetry.
 2018-07-15 15:42:49 +01:00
Miguel Carvajal 68ee7b5e87 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
Paolo Giannozzi 7f32483fff IN all Makefiles, LIBS replaced by QELIBS, to prevent unlikely but not 
impossible clashes with LIBS as defined by the OS or as used by the configure's
of external libraries (e.g. FoX, for which one such problem has been reported)
 2018-07-11 19:58:41 +02:00
giannozz 27bf099c5f Merge branch 'develop' into 'develop' 
Misc stuff

See merge request QEF/q-e!113
 2018-07-09 11:50:35 +00:00
Samuel Poncé 2cc17ae28f Add the possibility of linear mixing for IBTE. 2018-07-08 16:06:15 +01:00
Paolo Giannozzi 4a41920baa Added #ifdef to allow compilation on gfortran v.4 2018-07-06 09:10:58 +02:00
Paolo Giannozzi a929525d7b No valid reason to re-defined IFLAGS inside Makefiles 2018-07-04 16:42:12 +02:00
Samuel Ponce 66eed22682 Change -\tau to +\tau for wigner_g 
Update EPW test-farm.
 2018-07-03 15:19:16 +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 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