QEforge Project News

Quantum ESPRESSO v.5.0

marsamos@users.qe-forge.org (Layla Martin-Samos) — Thu, 17 May 2012 14:43:16 GMT

Version 5.0 of Quantum ESPRESSO is available for download.

Yambo version 3.2.4 revision 24 submitted

marini@users.qe-forge.org (Andrea Marini) — Mon, 02 Jan 2012 15:57:49 GMT

New features: - Possibility to link FFT different from FFTW for example MKL one see http://www.yambo-code.org/doc/compiling.php - Added a routine (variables_X) to handle the description strings of the response function - ERIM for the BSE moved in GPL - eval_minus_G.F. In order to do BSE calculations with fractional occupations the coupling is necessary. Before this commit, however, non-resonant calculations were possibile only by using the Time-Reversal. This condition has been removed by introducing a table to find the indexes of the -G vectors. - Introduced computer space unts: Kilobyte, Megabyte, Gigabyte - [a2Y] Support to read infos for HGH psps from a patched version of abinit. - [A2Y] Added support to pseudopotential projectors. - Added PARALLEL support to p2y. It can now run in parallel. - [P2Y] Added several PW-based routines to import the commutator of the non-local pseudo. - A new option for p2y (-c) - Fragmentation of db.dipoles and db.kindx. - ioKB_PP.F: the db kp_bb is fragmented when -S is given in the command line. Needed to overcome netcdf limitation in max # of vars (8129). Also found that for large grid calculations (though below the netcdf restrictions) are speed up by this option. - The logical that drivesthe parallel I/O was wronlgy defined. Errors in parallel I/O after call to the IO_and_Messaging_switch fixed. - Wrong number of energy steps COHSEX

Quantum ESPRESSO v.4.3.2

marsamos@users.qe-forge.org (Layla Martin-Samos) — Thu, 28 Jul 2011 15:53:49 GMT

Version 4.3.2 of Quantum ESPRESSO is available for download.

phiGEMM v1.0 released!

spigafi@users.qe-forge.org (Filippo Spiga) — Fri, 08 Jul 2011 17:57:01 GMT

The first version of phiGEMM (v1.0) is now available for download.

Yambo version 3.2.4 revision 17 submitted

attacc@users.qe-forge.org (Claudio Attaccalite) — Thu, 26 May 2011 15:35:47 GMT

New features: -Frequency dependent correction to the LRC TDDT kernel. By S. Botti (Phys. Rev. B 72, 125203 (2005)) -On-the-fly database to RESTART interupted GW calculations -Minor bugs corrections and improved configuration scripts

GPU-enabled beta version of PWscf

giannozz@users.qe-forge.org (Paolo Giannozzi) — Sat, 21 May 2011 15:53:06 GMT

The first GPU-enabled beta version of Quantum ESPRESSO (PWscf only) is available in a SVN branch.

You can download it using the following command:


$ svn checkout svn://scm.qe-forge.org/scmrepos/svn/q-e/branches/espresso-PRACE

Quantum ESPRESSO v.4.3

giannozz@users.qe-forge.org (Paolo Giannozzi) — Fri, 01 Apr 2011 16:06:25 GMT

The 4.3 version of Quantum ESPRESSO is available for download.

Yambo version 3.2.3 revision 11 submitted

gruning@users.qe-forge.org (Myrta Gruning) — Thu, 28 Oct 2010 08:46:35 GMT

A new version/revision of the Yambo code has been released. Several new features are included in this revision: - Solution of Bethe-Salpeter equation beyond the Tamm-Dancoff approximation - Calculations of GW self-energy on the real-axis: * no plasmon-pol approximation * possibility of calculating electronic lifetimes - cube format output for wavefunctions (in ypp) - interface to libXC (limited to LDA) Few bugs from previous (unstable) releases (6-10) have been corrected. All interested users are invited to join the project http://qe-forge.org/projects/yambo/ and to download the latest source from the SVN repository.

Quantum ESPRESSO v.4.2.1

giannozz@users.qe-forge.org (Paolo Giannozzi) — Fri, 16 Jul 2010 16:10:37 GMT

The 4.2.1 version of Quantum ESPRESSO is available for download. It contains only bug fixes to the 4.2 version.

Yambo version 3.2.2 revision 4 submitted

marini@users.qe-forge.org (Andrea Marini) — Fri, 02 Jul 2010 13:47:55 GMT

A new version/revision of the Yambo code has been released. This new release include several additions, among which: - COHSEX self-energy - Wrapper module for BLAS subroutines - configure support for SUN compiler tested on x86_64. - configure support for g95 under x86_64; for Open64 under x86_64 and for MacOSX - Time-Dependent HF support - Large transferred momenta (outside IBZ) support - Electronic DOS can now be calculated using ypp Few bugs have been corrected and a consistent number of routines have been restyled. All interested users are invited to join the project http://qe-forge.org/projects/yambo/ and to download the latest source from the SVN repository.