MCDFTools

A collection of tools that can provide assistance for the program GRASP2018 (https://doi.org/10.1016/j.cpc.2018.10.032) and other MCDHF-based programs, please cite if used.

Getting Started

Simply run git clone https://github.com/Joseph-33/GraspTools on your command line, or download as a zip.

Requirements

• Python (For Python scripts)
• Bash, Unix Shell (For Bash scripts)

Node counter and python plotter (waveanalysis.py)

A python code which reads the .xmgrace files outputted by grasp. Can be used to count the number of nodes in each orbital, which a sensitivity much higher than standard GRASP. Crucial for the heavy and super-heavy elements.

Multiple .xmgrace files can be combined into one Wave() object due to the object-oriented programming nature of the program to plot and compare two different calculations easily using wave3 = wave1 + wave2.

Start the analysis with python -i waveanalysis.py mywave = Wave() mywave.from_file() and use help(mywave) to learn more about the functions. Due to the modular nature of the program, more functions can easily be added.

Duplicate CSF remover (duplicate_remover.py)

This tool will remove all duplicate CSFs in rcsf.inp while preservering the previous order of the CSFs much faster than rcsfblock. Run rcsfblock afterwards to rebuild the blocks

Electronic configurations from rcsf.out (conffromrcsf.py)

Prints and outputs a list of configuration from an rcsf.out file. Each configuration list is sorted to ensure the same order of configurations will appear for slightly different CSF files for easy comparison.

Rmix layers

Will remove all csfs from the file rcsf.inp where a subshell in the list orblayers is not present. (Optional combine the list rcsfrmix.out with rcsf.inp) output is rcsflastlay.out. Remember to run rcsfblock afterwards.

DF orbital optimisation assistant (orbital_reoptimisation.sh)

A bash script that automates much of the DF GRASP orbital optimisation for you, with many functions such as nuclear charge decrease mode and creating screened hydrogenic functions to reestimate orbitals.

Clist generator (clistgen.py)

Creates a clist.ref file using the ordering of the rcsfmr.inp multireference file provided

Configuration CSF counter (conf_collector.sh)

Uses the rcsfpreview program developed in https://github.com/Joseph-33/Grasp that will estimate the number of CSFs by generating CSFs but not combining or saving them to file. Useful for rough estimates of extremely large expansions.

Principle Quantum Number n=4 Generator (4n_gen.py)

This code will add core subshells to a rcsf.inp file

RMCDHF Level Finder (level_finder.py)

This code will link the rmcdhf CSF number in the log output to an elcetronic configuration in your rcsf.inp file.

RCSF Zero First Order (zero_first.py)

This program is a replacement of the program rcsfzerofirst included in the GRASP suite of tools. Details on the program and background theory can be found here: https://doi.org/10.3390/atoms11040068. This code was written to address speed issues, resulting in a speed increase over 480 for large CSFs lists.