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int | ||
lib | ||
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INSTALL.txt | ||
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PyDuck.py | ||
README.md |
QuAcK: a software for emerging quantum electronic structure methods
Contributors: - Pierre-Francois Loos - Enzo Monino - Antoine Marie - Anthony Scemama
What is it?
Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository
git clone https://github.com/pfloos/QuAcK.git
Then, one must define the variable QUACK_ROOT
. For
example,
export QUACK_ROOT=$HOME/Work/QuAcK
You must also install PySCF (for
example using pip
)
pip install pyscf
PySCF is used for the computation of one- and two-electron integrals (mainly).
Quick start
QuAcK 💩 % cd $QUACK_ROOT
QuAcK 💩 % python PyDuck.py -h
usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [--working_dir WORKING_DIR] -x XYZ
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
directory.
options:
-h, --help show this help message and exit
-b BASIS, --basis BASIS
Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory
--bohr By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr.
-c CHARGE, --charge CHARGE
Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1.
Default is 0
--cartesian Add this option if you want to use cartesian basis functions.
-fc FROZEN_CORE, --frozen_core FROZEN_CORE
Freeze core MOs. Default is false
-m MULTIPLICITY, --multiplicity MULTIPLICITY
Number of unpaired electrons 2S. Default is 0 therefore singlet
--working_dir WORKING_DIR
Set a working directory to run the calculation.
-x XYZ, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz
extension
The two most important files are: - the file
$QUACK_ROOT/input/methods
that gathers the methods you want
to use. - the file $QUACK_ROOT/input/options
that gathers
the different options associated these methods.
These files look like this
QuAcK 💩 % cat input/methods
# RHF UHF KS MOM
T F F F
# MP2* MP3
F F
# CCD pCCD DCD CCSD CCSD(T)
F F F F F
# drCCD rCCD crCCD lCCD
F F F F
# CIS* CIS(D) CID CISD FCI
F F F F F
# RPA* RPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F
# * unrestricted version available
and
QuAcK 💩 % cat input/options
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
512 0.0000001 T 5 1 1 F 0.0 F
# MP: reg
F
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
256 0.00001 T 5 T 0.0 F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.1 F F
# ACFDT: AC Kx XBS
F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
T T T F F F
For example, if you want to run a calculation on water using the cc-pvdz basis set:
QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz