2013.2 patch

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bast
Posts: 1210
Joined: 26 Aug 2013, 13:22
First name(s): Radovan
Last name(s): Bast
Affiliation: none
Country: Germany

2013.2 patch

Post by bast » 05 Mar 2014, 15:09

Dear Dalton users,

we have collected a number of fixes and improvements
into the 2013.2 patch (changes are listed below).

You can apply the patch in-place using the update.py script.
After that you need to compile the changes:

Code: Select all

cd build
make
Alternatively you can download the 2013.2 version as a new
tarball from http://daltonprogram.org/dalton2013_download/

Best regards,
Radovan Bast


Common

- Recognize CYGWIN as a LINUX and UNIX system, for proper definition of compilation flags.
- Define M_PI in C-code if not already defined (problem seen with Cygwin).
- Added setup option --blacs to be used in combination with --scalapack; defaults to --blacs=intelmpi.

DALTON

- Fixed a bug in printing results in CPP-QRF.
- New CPP solver works also for non-direct calculation.
- More efficient evaluation of numerical Hessian when C1 symmetry
(in each geometry step start wave function optimization from a
converged wave function from a neighboring geometry rather than from scratch each time).
- Fix of error which sometimes caused a geometry optimization to stop with " *** ERROR, Wrong interval in WLKBIS".
- Fix of a bug which occasionally caused DALTON to abort a .STEX calculation.
- Print final geometry in xyz format (angstrom). File called "final_geometry.xyz" is put into the restart tarball.
- Append PID to scratch directory to avoid multiple tests running in the same directory.
- Improved manual for two-photon and non-adiabatic coupling.
- Updated/corrected g-factors for Ag, Nd, and Tl (thanks to M. Jaszunski).

LSDALTON

- Print sensible error message when running out of memory.
- Added functionality to search through several basis-set libraries.
- Increased max length of WRKDIR from 60 to 200.
- Fixed a bug related to improper shutdown of MPI calculation. In the case
of wrong LSDALTON.INP for instance the calculation will issue a error
statement and afterward hang forever in a MPI call.
- Fixed an OpenMP bug in the calculation of how much memory there should be used during
an exchange-correlation calculation - resulting in huge memory usage for large molecular system.

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