LoProp implementation for Dalton
Project description
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# 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
$ 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.
[![Coverage Status](https://coveralls.io/repos/github/vahtras/loprop/badge.svg?branch=master)](https://coveralls.io/github/vahtras/loprop?branch=master)
# 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
$ 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.
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