mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
58 lines
2.2 KiB
Markdown
58 lines
2.2 KiB
Markdown
# QuAcK: a software for emerging quantum electronic structure methods
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**Contributors:**
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- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS)
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- [Enzo Monino](https://enzomonino.github.io)
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- [Antoine Marie](https://antoine-marie.github.io)
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- [Anthony Scemama](https://scemama.github.io)
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# What is it?
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# Installation guide
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The QuAcK software can be downloaded on GitHub as a Git repository
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```
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git clone https://github.com/pfloos/QuAcK.git
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```
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Then, one must define the variable `QUACK_ROOT`. For example,
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```
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export QUACK_ROOT=$HOME/Work/QuAcK
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```
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You must also install [PySCF](https://pyscf.org) (for example using `pip`)
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```
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pip install pyscf
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```
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PySCF is used for the computation of one- and two-electron integrals (mainly).
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# Quick start
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```
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QuAcK 💩 % cd $QUACK_ROOT
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QuAcK 💩 % python PyDuck.py -h
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usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ
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This script is the main script of QuAcK, it is used to run the calculation. If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current
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directory.
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options:
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-h, --help show this help message and exit
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-b BASIS, --basis BASIS
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Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory
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--bohr By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr.
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-c CHARGE, --charge CHARGE
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Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1.
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Default is 0
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--cartesian Add this option if you want to use cartesian basis functions.
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-fc FROZEN_CORE, --frozen_core FROZEN_CORE
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Freeze core MOs. Default is false
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-m MULTIPLICITY, --multiplicity MULTIPLICITY
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Number of unpaired electrons 2S. Default is 0 therefore singlet
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--working_dir WORKING_DIR
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Set a working directory to run the calculation.
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-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
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extension
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'''
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