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Author SHA1 Message Date
H. Lee c819c105e0 Hyungjun's contributions 1 of 3 2021-05-27 17:00:09 +02:00
Samuel Ponce fd352cb8da Update of 3 reference benchmark. 
The reason for the update is because in the case of use_ws=.true. the calculation of distance has been changed from
n1 - i1 * nc1 + tau(1, na) - (w_centers(1, iw2) + w_centers(1, iw)) / 2.d0
to
n1 - i1 * nc1 + tau(1, na) - w_centers(1, iw)
See Appendix 1 of https://arxiv.org/abs/2105.04192 for more details.
 2021-05-26 19:36:48 +02:00
Hari c49d6c4d41 1.fixed an error while writing gap distribution when gap < zero 2.implemented isotropic linearized Eliashberg equation to get Tc 3.added test_suit_epw_super/epw5.in for the above mentioned implementation 2021-05-25 17:03:03 -04:00
Xiao Zhang b2c742140a Merge branch 'indabs_develop' into 'EPWschool2021' 
Fixed integer writing issue in indabs

See merge request epw/q-e!40
 2021-05-25 18:08:59 +00:00
zx199323 6ded30951e Fixed integer writing issue in indabs 2021-05-25 10:38:10 -07:00
Marios Zacharias 74272091aa Small modification for output format 2021-05-25 05:04:48 -05:00
Marios Zacharias 86347702bb New subroutines and small modifications 2021-05-25 04:48:28 -05:00
Xiao Zhang af2943b6d3 removed unused definitions 2021-05-24 18:19:57 -04:00
Xiao Zhang b7c03389e1 Merge branch 'EPWschool2021' into 'indabs_develop' 
# Conflicts:
#   EPW/src/ephwann_shuffle.f90
#   EPW/src/io_var.f90
 2021-05-24 21:14:43 +00:00
Marios Zacharias 0369d4c871 New routines for EPWschool 2021-05-24 14:58:22 -05:00
Samuel Poncé f6a3213deb Merge branch 'Hall-mob' into 'EPWschool2021' 
Hall mobility and improvements

See merge request epw/q-e!34
 2021-05-24 18:44:46 +00:00
Marios Zacharias da96a4ce1f Complete routines for T-dependent optical spectra and band structures 
1) ZG.f90: Change text for the warning of the total energy calculation.
2) ZG.f90: dimx --> dim1, dimy --> dim2, dimz --> dim3
3) ZG.f90: nloops --> niters
4) ZG.f90: Make the code running in parallel using fkbounds. The loop over niter
runs sequentially, so for small scale configurations, the computational
speed up is not great (and not necessary).
5) ZG.f90: Add RETURN at the end of every subroutine
6) ZG.f90: Logical flag "single_phonon_displ" replaced by "single_ph_displ"
7) ZG.f90: equil_pos.txt ---> equil_pos.dat
8) Inputs in the "example.tar.gz" are modified accordingly.
9) Folder "local" replaces "JDOS". There we add local routines:
10) Slight modifications in README. Affiliation of MZ is changed.
11) New subroutines:
    i) bands_unfold.f90 --> for band structure unfolding (BSU).
   ii) pp_spctrlfn.f90  --> for the spectral fn after (BSU).
  iii) epsilon_Gaus.f90 --> for optical spectral IPA with Gaus broad.
   iv) disca.f90        --> for one-phonon and all-phonon diffuse scattering.
    v) pp_disca.f90     --> postprocessing of diffuse scattering.
 2021-05-22 01:00:55 -05:00
Xiao Zhang 8e08c233f6 Merge branch 'develop' into indabs_develop 
Keep indabs_develop up-to-date with the changes in develops
 2021-05-19 12:47:01 -04:00
Samuel Ponce be0f6e5f97 Hall mobility and improvements 
The following items are implemented:
1) Optimal Wigner-Seitz construction. See Appendix A of arXiv [link_to_be_added] and in particular Eq. A3.
In particular the dimension of the Wigner-Seitz weights for the electron-phonon grid is reduced (ndegen_g).

2) Addition of a new way to construct the fine interpolation k-point grid based on the fstick window.
At no point one need the entire homogeneous grids, thus prevening memory issues.
The new subroutine is called loadkmesh_fst and can be called using the input variable etf_mem == 3
since it reduce the memory needed in case of ultra dense fine grids (e.g. 1000^3 grids).
Note 1: the fine grid is also computed on the fly and never fully stored in memory, see the xqf_otf subroutine.
Note 2: the kpoint_grid_fst routine is parallelized compared with kpoint_grid_epw which is not.

3) Addition of mode-resolved scattering rate which can be triggered by using iverbosity == 3
See io_transport.f90

4) Additon of quadrupole tensor while doing the interpolation. The quadrupole tensor has to be provided by the
user via a file named "quadrupole.fmt" for the moment as QE cannot compute quadrupole.
See rigid_epw.f90 routine.
Fitting can be used to approximate the quadrupoles, see ArXiv [link_to_be_added] Eq. 40 and Fig. 23.

5) Addition of Hall mobility and Hall factor.
See transport_iter.f90 and bfield.90
New input variables: bfieldx, bfieldy, bfieldz in Tesla

6) Addition of 2D treatment following Sohier's method. See system_2d input variable.
All additions should be fine and correct but are not yet extensively tested.
Note: 2D should not yet be considered officially supported and there are no 2D tests. Still in developement.
 2021-05-10 18:35:34 +02:00
Paolo Giannozzi bb870ed1cb More pseudopotential reorganization 
Calculation of interpolation tables moved to separate routines init_tab_*.f90
 2021-04-17 08:25:38 +02:00
zx199323 e2b02b016c fixed the issue that not only ionode are writing files in indabs.f90 2021-04-07 10:28:31 -07:00
zx199323 e4587722fe rearrange printing statements 2021-04-07 08:28:47 -07:00
Xiao Zhang e5979ef6f2 unified inputs for FCA 2021-04-07 10:46:13 -04:00
zx199323 7053040545 added average 2021-04-06 15:44:08 -07:00
zx199323 c9b3400668 bug fixes 2021-04-06 12:02:25 -07:00
Xiao Zhang ea772ec292 add direct optics 2021-04-06 14:41:05 -04:00
zx199323 bb99e997d9 minor changes 2021-04-06 08:31:49 -07:00
Xiao Zhang 5457f4176b fixing variable names 2021-03-24 21:33:21 -04:00
zx199323 9d6bb73950 bug fix in restart: add variable to avoid parallel issue 2021-03-23 07:40:41 -07:00
zx199323 bc13cd9f4d bug fix on restart 2021-03-22 15:37:37 -07:00
Paolo Giannozzi 2f052924e3 The variable nsp (number of atomic species) in upflib/ is consistently used 
from module and no longer passed as argument. Several calls slightly changed.
See file TODO for next steps
 2021-02-27 19:59:17 +00:00
Paolo Giannozzi 3b12e8a544 References to upf_ions removed from init_*_1 2021-02-25 18:26:40 +00:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Paolo Giannozzi f0828ddc86 No need to keep a wrapper "us" module to module "uspp_data" 2021-01-18 14:25:39 +00:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 c22c36e33e XClib - cmake set 2021-01-06 15:38:31 +01:00
fabrizio22 65a3bed86c XClib - funct into XClib - all fldrs 2021-01-06 15:36:00 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
zx199323 b6c32d2803 fixed issues 2020-12-22 11:53:56 -08:00
Xiao Zhang 0918fdbcb3 First push for restart in indabs 2020-12-22 14:03:43 -05:00
Xiao Zhang 66c6c0092a Preparation for adding restart 2020-12-21 13:32:04 -05:00
zx199323 9784696f0d added intrinsic carrier density 2020-12-13 07:07:47 -08:00
zx199323 2980b0235c finished the implementation of calculating fermi level for FCA 2020-12-09 11:13:46 -08:00
zx199323 fad1f7f975 Merge branch 'develop' into indabs_develop 2020-12-07 11:25:08 -08:00
Xiao Zhang 3cfc1a43b1 add calculation of fermi level for FCA 2020-12-07 14:15:27 -05:00
Hyungjun Lee dd04f145d2 Update bloch2wan.f90 2020-11-25 18:49:14 +00:00
Hyungjun Lee b30bb63a49 Update ZG (Courtesy of Marios Zacharias) 2020-11-25 09:30:41 -06:00
Hyungjun Lee a2e0a5a730 Delete #bloch2wan.f90# 2020-11-25 14:33:35 +00:00
Hyungjun Lee dc64584861 Update bloch2wan.f90 2020-11-25 08:32:08 -06:00
Hyungjun Lee 93793557bc EPW v.5.3.1 2020-11-25 07:57:34 -06:00
Hyungjun Lee 69d999198a Merge branch 'develop' into 'develop' 
update

See merge request QEF/q-e!1215
 2020-11-23 18:46:59 +00:00
Hyungjun Lee 44fbdaf2cc Merge branch 'FS_fix' into 'develop' 
update: plot_fermisurface and supercond.f90

See merge request epw/q-e!32
 2020-11-23 15:18:14 +00:00
Hyungjun Lee 9ce8cbaf70 Merge branch 'develop' into 'develop' 
Bug fix in EPW on smearing. Two tests added in EPW regards to multiple temperatures/smearings

See merge request QEF/q-e!1213
 2020-11-23 14:49:55 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Hari ea5386e632 1. update plot_fermi 2. update supercond.f90 while writing lambda in prefix.a2f 2020-11-19 15:53:30 -05:00
Xiao Zhang 8a36c390b1 removed dependency of temperature on smearing 2020-11-13 14:58:52 -05:00
giannozz 5d42574c77 Merge branch 'python3' into 'develop' 
Convert to Python3

See merge request QEF/q-e!1033
 2020-10-07 18:53:59 +00:00
giannozz 88165692d1 script for dependencies and make.depend updated 2020-10-02 08:46:22 +02:00
Ye Luo bb3b8cf8b4 Remove iotk dependency in cmake. 2020-09-30 21:09:48 -05:00
giannozz 5c4f74428f Merge branch 'develop' into 'develop' 
supercond_update and Fermi surface plot with EPW

See merge request QEF/q-e!1123
 2020-09-30 19:11:59 +00:00
Hyungjun Lee 6cb2b8269e Update printing.f90 2020-09-29 17:07:36 +00:00
Pietro Delugas b11db7716c adjustments for updating CMake build system. 
aligned to commit 090fb8b8fa

+
added support for serial HDF5
 2020-09-29 18:11:33 +02:00
Federico Ficarelli 921853902e Update build system to latest changes from upstream 2020-09-29 18:11:33 +02:00
Daniele Cesarini e736e1c01c Fixed missing dependencies to OpenMP 2020-09-29 18:11:32 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Daniele Cesarini afd0d3de49 Add missing macro for ARMFlang compiler 2020-09-29 18:11:32 +02:00
Daniele Cesarini e4b38bce27 Add missing dependencies 2020-09-29 18:11:32 +02:00
Daniele Cesarini 9246f191ac Restricted dependency visibility for cmake targets 2020-09-29 18:11:31 +02:00
Daniele Cesarini d912e3905c Added missing QE packagies to cmake 2020-09-29 18:11:31 +02:00
Hari 7b583d18ea update: writing sc-gap from min to max 2020-09-25 12:38:56 -04:00
Hari cb66120299 do not write iso files while calculating aniso 2020-09-24 16:01:35 -04:00
Hari 3281759917 Fermi surface calculation with 'fermi_plot' 2020-09-24 08:58:01 -04:00
Hari 57290e3d24 Fermi surface calculation with 'fermi_plot' 2020-09-24 08:51:53 -04:00
Hari 5ed1c52917 fixed: supercond memory allocation/deallocation 2020-09-23 22:13:17 -04:00
Hyungjun Lee 738b97b9f7 Update bloch2wan.f90 2020-09-23 19:20:52 +00:00
Hyungjun Lee eac6da63c1 tmp_dir added 2020-09-23 13:58:42 -05:00
Hyungjun Lee 8a013cec30 another fix 2020-09-23 13:55:03 -05:00
Hyungjun Lee 201a5c401c Bug fixes 2020-09-23 12:58:06 -05:00
Hyungjun Lee 34a9de46c1 Merge remote-tracking branch 'upstream/develop' into bugfix1 2020-09-23 11:26:45 -05:00
Eisuke Kawashima 493d0e6340
Convert to Python3 and minor improvements 2020-09-23 23:50:24 +09:00
Marios Zacharias 7697b5a77a Update EPW/ZG_displacement/README, EPW/ZG_displacement/src/matdyn_EPW_ZG.f90, EPW/ZG_displacement/src/create_qlist.f90, EPW/ZG_displacement/src/compile_qlist.sh, EPW/ZG_displacement/Makefile, EPW/ZG_displacement/make.depend, EPW/ZG_displacement/example/silicon/input/matdyn_ZG_888.in, EPW/ZG_displacement/example/silicon/input/qlist_AB.txt, EPW/ZG_displacement/example/silicon/input/qlist.in, EPW/ZG_displacement/example/silicon/input/matdyn_ZG_444.in, EPW/ZG_displacement/example/silicon/input/si.10_10_10.fc, EPW/ZG_displacement/example/silicon/output/ZG-velocities_0.020.dat, EPW/ZG_displacement/example/silicon/output/ZG-configuration_0.020.dat, EPW/ZG_displacement/example/silicon/output/equil_pos.txt, EPW/ZG_displacement/example/silicon/output/ZG-velocities_0.050.dat, EPW/ZG_displacement/example/silicon/output/ZG-configuration_0.050.dat, EPW/ZG_displacement/example/silicon/output/matdyn_ZG_444.out files 2020-09-21 19:52:23 +00:00
Hyungjun Lee d206dc03f3 Bug fix in print_gkk 2020-09-18 16:47:38 -05:00
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