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Superconducting Toolkit

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e4be329 2020-11-05 15:16:08 Mitsuaki Kawamura develop Merge remote-tracking branch 'remotes/qe-gitlab/develop' ...
f4be0b3 2020-11-04 19:39:35 giannozz Merge branch 'develop' into 'develop' Fixed bug on CMake...
3dd338a 2020-11-04 00:46:09 Daniele Cesarini Improved architecture discovery
1cf8d43 2020-11-03 20:45:47 Daniele Cesarini Forgot status message
db63a2e 2020-11-03 20:43:51 Daniele Cesarini Fixed MKL discovery for 32bit systems
47b35f0 2020-11-03 20:29:26 Daniele Cesarini Fixed bug to pick up serial/threaded MKL/ARMPL precisely
bdeda76 2020-11-03 20:28:22 Daniele Cesarini Fixed bug on ARMPL discovery
fd5ea40 2020-10-31 20:45:15 giannozz Merge branch 'fix_typos' into 'develop' Fix typos See m...
48f9f85 2020-10-31 20:45:06 giannozz Merge branch 'checkbands' into 'develop' Check for esoti...
056b316 2020-10-31 20:44:54 giannozz Merge branch 'devel-compute_mmn' into 'develop' Increase...

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esm-rism_ver.1.0 c95c5e4 2018-04-18 10:03:06 S.Nishihara of AdvanceSoft
qe-5.1.0 a0ee5d7 2018-03-19 19:32:50 giannozz
qe-5.1.1 9c8547e 2018-03-15 17:09:22 giannozz
qe-5.2.0 5beef24 2018-03-14 16:53:39 spigafi
qe-5.1.2 778b905 2018-03-14 16:45:41 giannozz
qe-5.2.1 27884f7 2018-03-14 04:24:07 spigafi
qe-5.3 1bb16ac 2018-03-14 04:20:03 giannozz
qe-5.4 999aca3 2018-03-14 04:14:33 spigafi
qe-6.0.0 84eb939 2018-03-14 04:08:54 spigafi
qe-6.1.0 03ed522 2018-03-14 04:02:40 spigafi
qe-6.2.0 827380e 2018-03-14 03:56:11 giannozz
PW-1.3.1 4e747a2 2018-03-14 03:50:41 sbraccia
PW-1.3.0 d070622 2018-03-14 03:48:02 giannozz
PW-1.2.0 04f073f 2018-03-14 03:39:09 giannozz
qe-6.2.1 ab3ad02 2017-12-11 23:59:33 giannozz
v6.2 a5ff9a4 2017-10-24 02:26:35 giannozz
v6.2+d a5ff9a4 2017-10-24 02:26:35 giannozz
v6.2-beta 62e31bb 2017-09-01 00:20:44 giannozz
v6.2b 585716d 2017-08-31 17:24:49 paulatto
pretag 585716d 2017-08-31 17:08:32 paulatto
gc-scf_v6.1 61684b9 2017-07-26 10:49:42 nisihara1
stable ab20adb 2017-07-19 17:07:21 nisihara1
fcp-rism_v6.1 87157a6 2017-06-30 15:47:23 nisihara1
esm-rism_v6.1 0125a36 2017-06-29 16:38:35 nisihara1
esm-stress_v6.1 b4a8f94 2017-05-10 17:01:49 nisihara1
v6.1-nisihara 351a651 2017-03-26 08:33:02 nisihara1
rmm-diis_v6.1 8cc8bdd 2017-03-26 07:47:09 nisihara1
dfpttetra5.2.1 97c9440 2017-03-22 15:22:12 maitsuaki
dfpttetra6.0 f2f3986 2017-03-22 15:20:05 Mitsuaki Kawamura
dfpttetra6.1 51ed5af 2017-03-18 18:42:27 mitsuaki1987
rev-bfgs_v6.1 8f10042 2017-03-14 23:07:18 nisihara1
v6.1 b490894 2017-03-03 21:30:34 spigafi
v6.0 aed7172 2016-10-05 02:33:59 spigafi
v5.4.0 3fe69fe 2016-04-25 06:05:19 spigafi


Name Rev. Time Author Message
develop e4be329 2020-11-05 15:16:08 Mitsuaki Kawamura Merge remote-tracking branc...
master fb0f86f 2019-11-23 20:29:54 mitsuaki1987 Update Web page Add papers



This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization).

GPL v2


Quick installation instructions for the impatient:

./configure [options]
make all

("make" alone prints a list of acceptable targets). Binaries go in bin/. For more information, see the general documentation in directory Doc/, package-specific documentation in */Doc/, and the web site http://www.quantum-espresso.org/


  • PWscf: structural optimisation and molecular dynamics on the electronic ground state, with self-consistent solution of DFT equations;
  • CP: Car-Parrinello molecular dynamics;
  • PHonon: vibrational and dielectric properties from Density-Functional Perturbation Theory;
  • TD-DFPT: spectra from Time-dependent Density-Functional Perturbation Theory;
  • EPW: calculation of electron-phonon coefficients in metals;
  • PWneb: reaction pathways and transition states with the Nudged Elastic Band method;
  • GWL: many-body perturbation theory in the GW approach using ultra-localised Wannier functions and Lanczos chains.

Modular libraries

The following libraries have been isolated and partially encapsulated in view of their release for usage in other codes as well:

  • UtilXlib: performing basic MPI handling, error handling, timing handling.
  • FFTXlib: parallel (MPI and OpenMP) distributed three-dimensional FFTs, performing also load-balanced distribution of data (plane waves, G-vectors and real-space grids) across processors.
  • LAXlib: parallel distributed dense-matrix diagonalization, using ELPA, SCALapack, or a custom algorithm.
  • KS Solver: parallel iterative diagonalization for the Kohn-Sham Hamiltonian (represented as an operator),using block Davidson and band-by-band or block Conjugate-Gradient algorithms.
  • LRlib: performs a variety of tasks connected with (time-dependent) DFPT, to be used also in connection with Many-Body Perturbation Theory.


Before contributing please read the Contribution Guidelines.


All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.