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6 Jan 2021: Talks should last around 40 minutes to allow for discussion. Some of us are quite new or unfamiliar with certain areas, so perhaps a bit of background will help. ... Stephen Jenkins (surface science group). For any remarks, suggestions or new additions

6 Jan 2021: As before, the calculations involve the new propagator module with the ALDAXCHF model. ... Compile on Tati with the new version of ifort and the ATLAS library.

6 Jan 2021: new 4-index integral is.

6 Jan 2021: which adds /local/lib/python/site-packages to my PYTHONPATH (if the directory exists). This means I no longer have to worry about adding a new module to my PYTHONPATH.

6 Jan 2021: This will copy all code in SVN_code into a new directory called nosvn. ... It is quite low-profile: files are only copied if a new commit has been made and diffs are only generated for new commits.

6 Jan 2021: To create a new /.svndiffrc file, write $progname --create-rc >/.svndiffrc -c, --diffcmd x Use x as the diff command. ... item B<--create-rc> Send a configuration file example to stdout. To create a new F</.svndiffrc> file, write $progname --create-rc

6 Jan 2021: CamCASP/Programming/0. From CUC3. Status. Contents. Propagator. There have been major changes to the propagator modules. See Propagator for details. --alston 18:42, 5 May 2010 (BST). ENERGY-SCAN. What's working:. REDO_DF_ON_ROTATION =. TRUE. E1elst,

6 Jan 2021: transformation matrices with the factor <math>1/sqrt{(2l-1)!}</math> can be used as our new transformation to spherical GTOs is. ... Normalize the contraction blocks. Inclusion of normalization of spherical GTOs. Include the normalization coefficients of

6 Jan 2021: Then someone's going to have fftw2 loaded and forget about it, and suddenly find they can't load a new compiler. ... A few months later I tried a variant of this by installing the new 64-bit cluster tardis without 32-bit Portland modules.

6 Jan 2021: The new bits are the ENERGY-SCAN commands and those indicated by ''. The Skip MOs command is needed to get CamCASP to go on without reading in the molecular orbitals.

6 Jan 2021: What have we done? There is a new line in the last section:.

6 Jan 2021: Needs commands. SET NEW-PROP KERNEL-EPS 0.00001 END BEGIN POLARIZABILITY MOLECULE <name> NEW-PROP. ... Can now be used in energy routines. Just add NEW-PROP to the commands.