The LSDalton Interface
Introduction
This interface supports energy and gradient evaluations with the LSDalton electronic structure package (version 2020 or later).
Command Line Arguments
| Argument |
Argument type |
Mandatory |
Default |
To specify |
| basis |
keyword |
no |
STO-3G |
Basis set (from the LSDalton internal library). |
| auxbasis |
keyword |
no |
undefined |
Auxiliary basis set (from the LSDalton internal library).
If auxbasis is specified
a density-fitting calculation will be carried out. |
| harmonic |
Boolean
|
no |
yes |
Use spherical harmonic basis functions (vs. cartesians) |
| hamiltonian |
keyword |
no |
hf |
Choice of QM Hamiltonian: hf or dft. |
| functional |
string |
no |
none |
Choice of DFT functional. This can be specified either as a keyword or as a GGAKey string (see LSDalton manual). |
| list_option |
Boolean
|
no |
medium |
Output level: none, medium, full, debug |
| unique_listing |
Boolean
|
no |
no |
Number the input (.dal.n) and output (.out.n) files so they are not overwritten |
| charge |
integer |
no |
0 |
Total charge |
| maxcyc |
integer |
no |
100 |
Maximum number of SCF iterations. |
| convdyn |
integer |
no |
standard |
SCF convergence criterion. Can be TIGHT, STANDARD, or SLOPPY. |
| jobname |
string |
no |
lsdalton1 |
Name to use as root for file names |
| executable |
string |
no |
lsdalton |
Path or alias to the LSDalton shell script |
| tmpdir |
string |
no |
/tmp/lsdalton/username |
Linked-in LSDalton only. Path to directory for LSDalton scratch files.
Overriden by the environment variable TMPDIR if it exists. |
| memory |
integer |
no |
Use LSDalton's default |
LSDalton scratch memory space (in megabytes) |
| restart |
Boolean
|
no |
no |
Restart LSDalton calculation (from dens.restart). |
| scalapack |
Boolean
|
no |
no |
Use ScaLAPACK for parallel diagonalisation. LSDalton must be compiled
with ScaLAPACK enabled. |
Directly linking LSDalton into ChemShell
LSDalton version 2020 can be directly linked into ChemShell as a library. This may be essential
for parallel execution, depending on the platform you are running on. For this LSDalton
should be compiled passing -D ENABLE_CHEMSHELL=ON as an argument to the setup script.
When ChemShell is compiled, --with-lsdalton=[path] should be added as an argument
to configure.
Parallel execution of LSDalton via the directly-linked interface is supported in
MPI builds of ChemShell. Task-farming parallel calculations with LSDalton are also supported.
In both cases ScaLAPACK may be used if it was enabled during compilation of LSDalton.
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