README.md

Loprop for Dalton

This code is an implementation of the LoProp algorithm based on Gagliardi et al., JCP 121, 4494 (2004) for postprocessing calculation with Dalton (http://daltonprogram.org)

How to cite this software

LoProp for Dalton, Olav Vahtras (2014). http://dx.doi.org/10.5281/zenodo.13276

Requirements

A python installation with numpy and scipy libraries

Installation

pypi (recommended)

$ pip install loprop

github

$ git clone https://github.com/vahtras/loprop.git
$ cd loprop
$ pip install -r requirements.txt

This will automatically put loprop into your path.
Works with virtualenv and anaconda.

Test

With nose installed one can travers all tests which should give

$ pip install nose
$ python -m nose
.......................................................................................................................................................................................................................................................................
----------------------------------------------------------------------
Ran 263 tests in 12.499s

OK

Basic usage

To setup a Dalton calculation for postprocessing with loprop, a typical input file is as follows

**DALTON INPUT
.RUN RESP
*END OF GENERAL
**WAVE FUNCTION
.INTERFACE
.HF
**INTEGRAL
.NOSUP
.DIPLEN
.SECMOM
**RESPONSE
*LINEAR
.DIPLEN
*END OF

This is required for calculating atomic dipoles, quadrupoles and polarizabilities One-electron integral files are required that are not normally saved after a Dalton calculation. The dalton program should be executed with the following options

$ dalton -get "AOONEINT AOPROPER" hf h2o

A sample run with charges and isotropic polarizabilities is

$ loprop -f hf_h2o.tar.gz -l 0 -a 1
AU
3 0 1 1
1     0.000     0.000     0.698    -0.703     3.466
1    -1.481     0.000    -0.349     0.352     1.576
1     1.481     0.000    -0.349     0.352     1.576

generating a potential file, with local coordinates, charge and polarizability for each atom.