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LoProp: localized molecular properties

Project description

CircleCI Coverage Status Python application

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.

Project details


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Files for LoProp, version 0.3.5
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Filename, size LoProp-0.3.5-py3-none-any.whl (31.1 kB) File type Wheel Python version py3 Upload date Hashes View

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