adf2stowf 0.9.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- adf2stowf-0.9.0/PKG-INFO +70 -0
- adf2stowf-0.9.0/README.md +50 -0
- adf2stowf-0.9.0/adf2stowf/__init__.py +0 -0
- adf2stowf-0.9.0/adf2stowf/adf2stowf.py +673 -0
- adf2stowf-0.9.0/adf2stowf/adfread.py +112 -0
- adf2stowf-0.9.0/adf2stowf/common.py +57 -0
- adf2stowf-0.9.0/adf2stowf/main.py +6 -0
- adf2stowf-0.9.0/adf2stowf/stowfn.py +714 -0
- adf2stowf-0.9.0/adf2stowf.egg-info/PKG-INFO +70 -0
- adf2stowf-0.9.0/adf2stowf.egg-info/SOURCES.txt +14 -0
- adf2stowf-0.9.0/adf2stowf.egg-info/dependency_links.txt +1 -0
- adf2stowf-0.9.0/adf2stowf.egg-info/entry_points.txt +2 -0
- adf2stowf-0.9.0/adf2stowf.egg-info/requires.txt +3 -0
- adf2stowf-0.9.0/adf2stowf.egg-info/top_level.txt +1 -0
- adf2stowf-0.9.0/pyproject.toml +38 -0
- adf2stowf-0.9.0/setup.cfg +4 -0
adf2stowf-0.9.0/PKG-INFO
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Metadata-Version: 2.4
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Name: adf2stowf
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Version: 0.9.0
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Summary: Converter from ADF TAPE21.asc to CASINO stowfn.data
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Author-email: Vladmir Konkov <Konjkov.VV@gmail.com>
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Maintainer-email: Vladmir Konkov <Konjkov.VV@gmail.com>
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Project-URL: repository, https://github.com/Konjkov/adf2stowf/tree/original
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Classifier: Development Status :: 5 - Production/Stable
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Classifier: Environment :: Console
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Classifier: Intended Audience :: Science/Research
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Classifier: Operating System :: POSIX :: Linux
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Classifier: Topic :: Scientific/Engineering :: Chemistry
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Classifier: Programming Language :: Python
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Classifier: Programming Language :: Python :: 3.9
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Requires-Python: <3.10,>=3.9
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Description-Content-Type: text/markdown
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Requires-Dist: numpy==1.24.4
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Requires-Dist: scipy-weave==0.19.0
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Requires-Dist: matplotlib>=3.9.0
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ADF
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===
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This directory contains a converter script that takes wave function data
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output from the ADF program and turns it into a input file for the CASINO
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program.
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For general information about the ADF program, see http://www.scm.com/
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For help and further information about this script, please contact the author:
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Norbert Nemec <Norbert@Nemec-online.de>
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Requirements
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============
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The script has been verified to work with:
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Python 3.9.23
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NumPy 1.24.4
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scipy-weave 0.19.0
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For optional plotting of the cusp constraints
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Matplotlib 3.9+
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Usage
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=====
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Run the adf program, e.g.
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adf < adf.in > adf.out
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this should leave a binary file 'TAPE21' in the working directory.
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Convert this binary file into ASCII format:
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dmpkf TAPE21 > TAPE21.asc
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(the dmpkf utility is included with the ADF distribution)
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Now run
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adf2stowf
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in the same directory. This script will read 'TAPE21.asc' and write a file 'stowfn.data'.
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This file can be used by CASINO setting the option
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atom_basis_type : slater-type
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in the CASINO input file.
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ADF
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===
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This directory contains a converter script that takes wave function data
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output from the ADF program and turns it into a input file for the CASINO
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program.
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For general information about the ADF program, see http://www.scm.com/
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For help and further information about this script, please contact the author:
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Norbert Nemec <Norbert@Nemec-online.de>
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Requirements
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============
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The script has been verified to work with:
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Python 3.9.23
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NumPy 1.24.4
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scipy-weave 0.19.0
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For optional plotting of the cusp constraints
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Matplotlib 3.9+
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Usage
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=====
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Run the adf program, e.g.
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adf < adf.in > adf.out
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this should leave a binary file 'TAPE21' in the working directory.
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Convert this binary file into ASCII format:
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dmpkf TAPE21 > TAPE21.asc
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(the dmpkf utility is included with the ADF distribution)
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Now run
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adf2stowf
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in the same directory. This script will read 'TAPE21.asc' and write a file 'stowfn.data'.
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This file can be used by CASINO setting the option
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atom_basis_type : slater-type
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in the CASINO input file.
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File without changes
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