QuAcK/README.md

# QuAcK: an open-source software for emerging quantum electronic structure methods

<img src="logo/logo_quack.png"  width="250">

**Contributors:**
- [Pierre-Francois Loos](https://pfloos.github.io/WEB_LOOS)
- [Anthony Scemama](https://scemama.github.io)
- [Enzo Monino](https://enzomonino.github.io)
- [Antoine Marie](https://antoine-marie.github.io)
- [Abdallah Ammar](https://scholar.google.com/citations?user=y437T5sAAAAJ&hl=en)
- [Mauricio Rodriguez-Mayorga](https://scholar.google.com/citations?user=OLGOgQgAAAAJ&hl=es)
- [Loris Burth](https://github.com/lburth)
  
# What is it?

**QuAcK** is a lightweight electronic structure program written in `Fortran 90`, developed at the [Laboratoire de Chimie et Physique Quantiques (LCPQ)](https://www.lcpq.ups-tlse.fr) in Toulouse, France. Originally designed as a platform for rapid prototyping of new ideas in quantum chemistry, QuAcK serves as a flexible and accessible environment for testing novel methods before integrating them more efficiently into larger-scale projects such as the [Quantum Package](https://quantumpackage.github.io/qp2/).

Thanks to its compact and transparent codebase, QuAcK is particularly well-suited for experienced PhD students and postdoctoral researchers who are already familiar with electronic structure theory and want to quickly implement or explore new concepts. Written in a clean and relatively straightforward programming language, it provides an excellent entry point for those looking to dive into method development.

For beginners in the field or those with less programming experience, we recommend starting with [qcmath](https://github.com/LCPQ/qcmath/), a symbolic and numerical quantum chemistry toolkit built in [Mathematica](https://www.wolfram.com/mathematica/). qcmath is specifically designed to help newcomers explore and develop ideas without the complexity of full-fledged numerical implementations.

QuAcK is under active and ongoing development, which means that bugs, inconsistencies, and incomplete features are to be expected. It is a tool made *by* experts *for* experts—users are expected to understand what they’re doing and to remain cautious when interpreting results. The code may allow questionable inputs or behavior *on purpose*, to encourage flexibility during prototyping—so always double-check your results and assumptions.

In short: use QuAcK at your own risk—but also to your advantage, if you're ready to experiment and explore.

# 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](https://pyscf.org) (for example using `pip`)
```
pip install pyscf
```

PySCF is used for the computation of one- and two-electron integrals (mainly) which are dumped in files and read by QuAcK.
Therefore, it is very easy to use other software to compute the integrals or to add other types of integrals.

# Quick start

```
~ 💩 % cd $QUACK_ROOT
QuAcK 💩 % python PyDuck.py -h
usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian] [--print_2e] [--formatted_2e] [--mmap_2e] [--aosym_2e] [-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     Name of the file containing the basis set information 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   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.
  --print_2e            If True, print ERIs to disk.
  --formatted_2e        Add this option if you want to print formatted ERIs.
  --mmap_2e             If True, avoid using DRAM when generating ERIs.
  --aosym_2e            If True, use 8-fold symmetry in ERIs.
  -fc, --frozen_core FROZEN_CORE
                        Freeze core orbitals. Default is false
  -m, --multiplicity MULTIPLICITY
                        Spin multiplicity. Default is 1 (singlet)
  --working_dir WORKING_DIR
                        Set a working directory to run the calculation.
  -x, --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:
- `$QUACK_ROOT/input/methods` that gathers the methods you want to use.
- `$QUACK_ROOT/input/options` that gathers the different options associated these methods.

Copy the files `methods.default` and `options.default` to `methods` and `options`, respectively.
```
cp $QUACK_ROOT/input/methods.default $QUACK_ROOT/input/methods
cp $QUACK_ROOT/input/options.default $QUACK_ROOT/input/options
```
You can then edit these files to run the methods you'd like (by replacing `F` with `T`) with specific options.
These files look like this
```
QuAcK 💩 % cat input/methods 
# RHF UHF GHF ROHF HFB 
  F   F   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
# phRPA phRPAx crRPA ppRPA 
  F     F      F     F 
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
  F    F     F     F    F    F
# G0W0 evGW qsGW ufG0W0 ufGW
  F    F    F    F      F
# G0T0pp evGTpp qsGTpp ufG0T0pp
  F      F      F      F
# G0T0eh evGTeh qsGTeh
  F      F      F
# Parquet
  F
# Rtest Utest Gtest
  F     F     F
```
and
```
QuAcK 💩 % cat input/options 
# HF: maxSCF thresh  DIIS guess mix shift stab search
      256    0.00001 5    1     0.0 0.0   F    F
# MP: reg
      F
# CC: maxSCF thresh   DIIS
      64     0.00001  5
# LR: TDA singlet triplet
      F   T       T
# GF: maxSCF thresh  DIIS lin eta renorm reg
      256    0.00001 5    F   0.0 0      F
# GW: maxSCF thresh  DIIS lin eta TDA_W reg
      256    0.00001 5    F   0.0 F     F 
# GT: maxSCF thresh  DIIS lin eta TDA_T reg
      256    0.00001 5    F   0.0 F     F  
# ACFDT: AC Kx  XBS
         F  F   T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
       F     F      F     F    T    
# HFB: temperature  sigma chem_pot_HF restart_HFB
          0.05      1.00  T           F
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b DIIS_1b DIIS_2b lin reg
           T     T     10        0.00001 10        0.00001 2       2       T   100.0
```

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
```

QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it also use the `--working_dir` option to run calculations elsewhere.

<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />

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).