CLUPAN v0.7 documentation

Table of contents

Contents :: 1. Overview of CLUPAN »

Table of contents¶

1. Overview of CLUPAN
2. Installation and basic settings
3. Input files and output files
4. Preparation of initial structures for DFT calculations
- 4.1. mkposcar
- 4.2. MKPOS.in
5. Search for independent clusters
- 5.1. cluster
- 5.2. CE.in
6. Calculation of correlation functions
- 6.1. correlation
- 6.2. CE.in
7. Estimation of effective cluster interaction
8. Optimization of clusters
9. Structure selection for DFT calculations
10. Ground state search
- 10.1. gss
- 10.2. GS.in
11. Calculation of thermodynamic quantities using Monte Carlo (MC) simulation
12. Calculation of grand potential using thermodynamic integration
13. Tutorials

Contents :: 1. Overview of CLUPAN »

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