Metadata-Version: 2.1
Name: LoProp
Version: 0.3.4
Summary: LoProp: localized molecular properties
Home-page: https://github.com/vahtras/loprop
Author: Olav Vahtras
Author-email: vahtras@kth.se
License: GPLv3
Description: [![CircleCI](https://circleci.com/gh/vahtras/loprop.svg?style=svg)](https://circleci.com/gh/vahtras/loprop)
        [![Coverage Status](https://coveralls.io/repos/github/vahtras/loprop/badge.svg?branch=master)](https://coveralls.io/github/vahtras/loprop?branch=master)
        ![Python application](https://github.com/vahtras/loprop/workflows/Python%20application/badge.svg?event=push)
        
        # 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)
        
        ```bash
        $ pip install loprop
        ```
        
        ### github
        
        ```bash
        $ 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.
        
        
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Chemistry
Description-Content-Type: text/markdown
Provides-Extra: dalton
Provides-Extra: vlx
