https://github.com/abelcarreras/wfnsym
Continuous symmetry measures (CSM) of electronic wave function
https://github.com/abelcarreras/wfnsym
csm symmetry wavefunction
Last synced: 3 months ago
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Continuous symmetry measures (CSM) of electronic wave function
- Host: GitHub
- URL: https://github.com/abelcarreras/wfnsym
- Owner: abelcarreras
- License: mit
- Created: 2018-09-10T10:07:34.000Z (over 6 years ago)
- Default Branch: master
- Last Pushed: 2024-09-03T21:34:33.000Z (9 months ago)
- Last Synced: 2024-12-28T07:42:04.390Z (5 months ago)
- Topics: csm, symmetry, wavefunction
- Language: Fortran
- Homepage:
- Size: 485 KB
- Stars: 1
- Watchers: 3
- Forks: 1
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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WFNSYM
======
This software calculates continuous symmetry measures (CSM) of
the electronic wave function of molecules
Installation instructions
-------------------------
1a. Requirements
- LAPACK & Blas libraries
- Fortran77 compiler (g77/ifort/gfortran)
- cmake 2.6+
1b. Additional requirements for python module
- Python 3.5+
- numpy
- scipy
- C compiler
2a. Install as standalone binary
```shell
./configure (see --help for available options)
cd build
make install
```
2b. Install as a python module
```shell
cd python
python setup.py install --user
```
Simple python API
-----------------
```python
from wfnsympy import WfnSympy
basis = {'name': 'STO-3G',
'primitive_type': 'gaussian',
'atoms': [{'symbol': 'O',
'shells': [{'shell_type': 's',
'p_exponents': [130.70932, 23.808861, 6.4436083],
'con_coefficients': [0.154328969, 0.535328136, 0.444634536],
'p_con_coefficients': [0.0, 0.0, 0.0]},
{'shell_type': 'sp',
'p_exponents': [5.0331513, 1.1695961, 0.380389],
'con_coefficients': [-0.0999672287, 0.399512825, 0.700115461],
'p_con_coefficients': [0.155916268, 0.607683714, 0.391957386]}]},
{'symbol': 'H',
'shells': [{'shell_type': 's',
'p_exponents': [3.42525091, 0.62391373, 0.1688554],
'con_coefficients': [0.154328971, 0.535328142, 0.444634542],
'p_con_coefficients': [0.0, 0.0, 0.0]}]},
{'symbol': 'H',
'shells': [{'shell_type': 's',
'p_exponents': [3.42525091, 0.62391373, 0.1688554],
'con_coefficients': [0.154328971, 0.535328142, 0.444634542],
'p_con_coefficients': [0.0, 0.0, 0.0]}]}]}
mo_coefficients = [[ 0.9942164, 0.0258468, 0.0000000, 0.0000000,-0.0041640,-0.0055837,-0.0055837],
[ 0.2337666,-0.8444565, 0.0000000, 0.0000000, 0.1228297,-0.1555932,-0.1555932],
[ 0.0000000, 0.0000000, 0.6126923, 0.0000000, 0.0000000,-0.4492216, 0.4492216],
[-0.1040333, 0.5381536, 0.0000000, 0.0000000, 0.7558802,-0.2951071,-0.2951071],
[ 0.0000000, 0.0000000, 0.0000000,-1.0000000, 0.0000000, 0.0000000, 0.0000000],
[-0.1258185, 0.8201209, 0.0000000, 0.0000000,-0.7635388,-0.7691551,-0.7691551],
[ 0.0000000, 0.0000000, 0.9598001, 0.0000000, 0.0000000, 0.8146297,-0.8146297]]
wf_results = WfnSympy(coordinates=[[ 0.00000000, 0.00000000, -0.04280085],
[-0.75810741, 0.00000000, -0.67859957],
[ 0.75810741, 0.00000000, -0.67859957]],
symbols=['O', 'H', 'H'],
basis=basis,
alpha_mo_coeff=mo_coefficients,
group='C2v')
wf_results.print_CSM()
wf_results.print_ideal_group_table()
wf_results.print_overlap_mo_alpha()
wf_results.print_overlap_wf()
```
Authors
-------
This software has been developed by David Casanova
Python module by Abel Carreras & Efrem Bernuz
The theoretical background implemented in this software is described in:
Casanova D, Alemany P. Phys Chem Chem Phys. 2010;12(47):15523–9.
Casanova D, Alemany P, Falceto A, Carreras A, Alvarez S. J Comput Chem 2013;34(15):1321–31.