LoProp 0.1.5

LoProp implementation for Dalton

# 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

### 1)

To install the latest version

`bash $ git clone https://github.com/vahtras/loprop.git $ cd loprop $ git submodule update --init --recursive `

There are two levels of git submodules (daltools, daltools/util) which will be installed.

### 2) Via setuptools

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

`bash $ git clone https://github.com/vahtras/loprop.git $ cd loprop $ python setup.py install `

If you don’t have Anaconda and lack superuser privilege:

`bash $ python setup.py install --user `

## Test

With nose installed one can travers all tests which should give

` $ nosetests ............................................................................................................................................................................................................................................................................................................ ---------------------------------------------------------------------- Ran 300 tests in 1.139s `

## 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.py -f hf_h2o.tar.gz -l 0 -a 1 loprop.py -t tmp -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.