Summary
Source: https://www.quanty.org/download
License: CC - BY License
Path: /software/quanty/
Documentation: https://www.quanty.org/documentation/start
Build script: comes as static binary
Quanty is a script language which allows the user to program quantum mechanical problems in second quantization and when possible solve these. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA++ schemes. (self consistent field, configuration interaction, coupled cluster, restricted active space, …) The idea of Quanty is that the user can focus on the model and its physical or chemical meaning. Quanty will take care of the mathematics.
Quanty is based on several different publications for different parts of the code.
Please cite the following papers according to the parts of the code that you used.
Efficient real-frequency solver for dynamical mean-field theory
Y. Lu, M. Hoeppner, O. Gunnarsson, and M.W. Haverkort
Phys. Rev. B 90, 085102 (2014).
Bands, resonances, edge singularities and excitons in core level spectroscopy investigated within the dynamical mean-field theory
M.W. Haverkort, G. Sangiovanni, P. Hansmann, A. Toschi, Y. Lu, and S. Macke
Euro. Phys. Lett. 108, 57004 (2014).
Multiplet ligand-field theory using Wannier orbitals
M.W. Haverkort, M. Zwierzcki, and O.K. Andersen
Phys. Rev. B 85, 165113 (2012).
Using Quanty
To initialize the environment use the module command or invoke directly from path:
module load maxwell quanty Quanty # or quanty Note: Running Quanty in parallel requires setting OMP_NUM_THREADS, and reasonable memory limits. Something like this should be safe (batch jobs only!): export OMP_NUM_THREADS=$(nproc) ulimit -v 160000000 # 160GB