DALTON 2013.1 patch

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

DALTON 2013.1 patch

Post by bast » 19 Dec 2013, 19:14

Dear Dalton users,

we have collected a number of fixes and improvements into the 2013.1 patch:
  • - Correct the printout of relativistic corrections to the shielding (thanks to M. Jaszunski).
    - Compilation fix for DALTON/abacus/rma_windows.F90 (Intel 10.0.011).
    - Fix of error where basis set names were changed to upper case and could not be found (reported by Yurij Rusakov).
    - Each MPI slave sleeps 10 millisecond between tests for new task
    (only Intel; should enable turbomode in sequential parts of DALTON, and more efficient use of threaded MKL when combined with MPI).
    - added metric scaled output of orbital response vectors in \*\*RESPONS
    (for easier interpretation of excitation operators).
    - Fixed a bug in Jengine, related to screening for nonsymmetric density matrices.
    This may affect CCSD and some response calculation.
    - Modified the input section of the manual concerning
    Casida-Salahub asymptotic correction CS00 (thanks to Raul Crespo).
    - Changed defaults for Casida-Salahub asymptotic correction CS00 (thanks to Raul Crespo).
    - Fixed errors in the MCD B terms output files (.dat files) now one file is generated
    for each B term and each A term (thanks to Raul Crespo) .
    - Modified the input section of the manual concerning MCD B terms. Added desciption of MCDEXSTATES.
If you have already downloaded and installed 2013.0, you don't have to
go through the whole procedure again. You can fetch
and apply the changes in-place with the update.py script that is located
in the root directory of the extracted 2013.0 tarball.
For the update script to work you need the program
"git" installed (or module loaded on clusters; it is generally available).
Then simply run:

Code: Select all

$ ./update.py
This script will fetch and apply changes in-place.
After that you need to compile the binaries:

Code: Select all

$ cd build 
$ make
The build system will only recompile the files which have changed or which depend
on changed files - you do not need to make clean or recompile from scratch.

Alternatively you can download the new tarball from the regular download location:

Best regards,
Radovan Bast

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