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https://github.com/pfloos/quack
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123 lines
5.3 KiB
Markdown
123 lines
5.3 KiB
Markdown
# QuAcK: a software for emerging quantum electronic structure methods
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<img src="logo/logo_quack.jpg" width="250">
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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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QuAcK is a small electronic structure program written in `Fortran 90` and developed at the Laboratoire de Chimie et Physique Quantiques [LCPQ](https://www.lcpq.ups-tlse.fr) (Toulouse, France).
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QuAcK is usually used for prototyping purposes and the successful ideas are usually implemented more efficiently in [Quantum Package](https://quantumpackage.github.io/qp2/). QuAcK is an excellent place to start for experienced PhD students or postdocs as the code is simple and written with a fairly well-known and straightforward language. For beginners, we suggest having a look at [qcmath](https://github.com/LCPQ/qcmath/), a [Mathematica](https://www.wolfram.com/mathematica/)-based program to help newcomers in quantum chemistry easily develop their ideas.
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QuAcK is under continuous and active development, so it is very (very) likely to contain many bugs and errors. You have been warned.
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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) which are dumped in files and read by QuAcK.
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Therefore, it is very easy to use other software to compute the integrals or to add other types of integrals.
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# Quick start
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```
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~ 💩 % 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 $QUACK_ROOT/mol/ directory without the .xyz
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extension
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```
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The two most important files are:
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- `$QUACK_ROOT/input/methods` that gathers the methods you want to use.
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- `$QUACK_ROOT/input/options` that gathers the different options associated these methods.
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These files look like this
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```
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QuAcK 💩 % cat input/methods
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# RHF UHF RMOM UMOM KS
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T F F F F
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# MP2* MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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```
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and
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```
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QuAcK 💩 % cat input/options
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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512 0.0000001 T 5 1 1 F 0.0 F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
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256 0.00001 T 5 T 0.0 F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.1 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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T T T F F F
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```
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For example, if you want to run a calculation on water using the cc-pvdz basis set:
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```
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QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz
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```
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<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />
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QuAcK is supported by the [PTEROSOR](https://lcpq.github.io/PTEROSOR/) project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481).
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