diff --git a/README.md b/README.md index f0be62c..3384b55 100644 --- a/README.md +++ b/README.md @@ -12,10 +12,15 @@ # What is it? -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). -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. +**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/). -QuAcK is under continuous and active development, so it is very (very) likely to contain many bugs and errors. QuAcK is a code for experts, which means that you must know what you're doing and you have to make sure you're not doing anything silly (QuAcK may allow silly things to happen on purpose!). You have been warned. +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 @@ -40,27 +45,30 @@ Therefore, it is very easy to use other software to compute the integrals or to ``` ~ 💩 % 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 +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 BASIS - Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory + -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 CHARGE - Total charge of the molecule. Specify negative charges with "m" instead of the minus sign, for example m1 instead of -1. + -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. - -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 + --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 XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz + -x, --xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension ``` @@ -77,47 +85,56 @@ You can then edit these files to run the methods you'd like with specific option These files look like this ``` QuAcK 💩 % cat input/methods -# RHF UHF RMOM UMOM KS - T F F F F -# MP2* MP3 +# RHF UHF GHF ROHF HFB + T 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* 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 +# 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 + T +# Rtest Utest Gtest + F F F ``` 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 +# HF: maxSCF thresh DIIS guess mix shift stab search + 256 0.0000001 5 1 0.0 0.0 F 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 +# 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 T T -# BSE: BSE dBSE dTDA evDyn ppBSE BSE2 - T T T F F F + 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 20 0.0001 3 0.0001 10 1 T 500.0 ``` For example, if you want to run a calculation on water using the cc-pvdz basis set: @@ -125,8 +142,7 @@ For example, if you want to run a calculation on water using the cc-pvdz basis s QuAcK 💩 % python PyDuck.py -x water -b cc-pvdz ``` -QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it can be easily modified to run calculations elsewhere. -You just have to make sure that QuAcK reads/writes the integrals and molecular information at the right spot. +QuAcK runs calculations in the `QUACK_ROOT` directory which is quite unusual but it also use the `--working_dir` option to run calculations elsewhere.