2013.3 patch

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

2013.3 patch

Post by bast » 11 Jun 2014, 00:16

Dear Dalton users,

we have collected a number of fixes and improvements
into the 2013.3 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 2013.3 version as a new
tarball from http://daltonprogram.org/dalton2013_download/

Best regards,
Radovan Bast


- aug-cc-pVTZ-lresc basis set added to $BASDIR.


- Default DIIS space increased from 5 to 8, often resulting in 1-2 fewer SCF iterations.
- Removed the maximum of 20 excitations in summary output for second and third order transition moments.
- Warning is issued when orbitals are deleted due to linear dependencies (before SCF),
AngPso (a 0th order LRESC diamagnetic corr) is not calculated in this case.
- Bugfix for parallel calculations and some type of geometry optimizations with ANO basis sets
(this bug resulted in aborted calculations, not in wrong results).
- Print irrep names together with symmetry numbers for easier interpretation of output (see http://daltonprogram.org/forum/viewtopic.php?f=9&t=205 regarding symmetry in Dalton).
- More important output with '@' in column 1 (can be obtained with 'grep @' on the output).
- Environment variable DALTON_USE_GLOBAL_SCRATCH disables copying of binaries to worker nodes.
- Environment variable DALTON_LAUNCHER introduced.
- Fixed output information about number of MPI processes and number of OpenMP threads.
- Added information in the error messages when values in maxorb.h are exceeded (which values to increase).
- Increased some of the values in the common blocks:
MXSHEL 1000 -> 1500; MXCORB 2400 -> 5000; MXPRIM 8000 -> 15000;
MAXOCC 800 -> 1500; MXCENT 200 -> 500; MXCENT_QM 200 -> 500
(the static size of dalton.x went from 100 MB to 165 MB).
- Do not print garbage non-zero transition moments and oscillator strengths for triplet excitations (\*EXCITA module).
- Corrected input description for transition moments between excited states (\*QUADRA with .DOUBLE RESIDUE).
- Fix for \*\*RESPONSE .EXMOM .ISPABC=1,0,1 (only half the excited state spin-orbit transition moments were calculated).
- Fix for Molden file when exponent greater than 1.0D8.
- Fix for MNF-SO (amfi) if more than 40 nuclei.
- Bugfix in quadratic response function using CPP in the tensor contraction routine of the A[2] terms.
- Added interface to ChemShell.
- Bugfix for small non-default WORK array sizes. For specific small custom values of the WORK array size
KBLOCK was larger than MXBLCK leading to unpredictable results due to array length mismatch in DALTON/abacus/herrdn.F.


- Environment variable LSDALTON_LAUNCHER introduced.

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