Welcome to ProteinDF User’s Manual

Contents:

• 1. Introduction
  • 1.1. Disclaimer
  • 1.2. License
  • 1.3. Contact information
  • 1.4. Acknowledgement
  • 1.5. Revision history
• 2. Overview
  • 2.1. Features
  • 2.2. Calculation method
  • 2.3. Computation size
  • 2.4. Others
• 3. Installation
  • 3.1. System requirements
  • 3.2. Installation and setup
• 4. Quick Start Guide
  • 4.1. Creating calculation directories
  • 4.2. Creating input files
  • 4.3. Executing ProteinDF
  • 4.4. Outputting results
• 5. Input files
  • 5.1. Syntax
  • 5.2. MAIN section
  • 5.3. MOLECULE section
• 6. Execution Procedure
  • 6.1. Program execution procedure
• 7. Run Type
  • 7.1. Overview
  • 7.2. serial
  • 7.3. replica_static
  • 7.4. replica_dynamic
  • 7.5. distributed
• 8. Ground State Calculation
  • 8.1. Calculation method
  • 8.2. Specifying electron count/occupied state
  • 8.3. Specifying initial guess
  • 8.4. Coulomb term calculation
  • 8.5. Fock exchange term calculation
  • 8.6. Exchange-correlation term calculation
  • 8.7. Level shift calculation
  • 8.8. Convergence acceleration techniques
• 9. Analysis of the ProteinDF Calculation Results
  • 9.1. General analysis tools
  • 9.2. Advanced (debug) tools
• 10. Fully Automatic Calculation Program QCLO
  • 10.1. Introduction
  • 10.2. Execution procedure
  • 10.3. Keywords for the auto-calculation method program
• 11. Appendix
  • 11.1. ProteinDF startup options
  • 11.2. Input parameter list
  • 11.3. Input file format
  • 11.4. basis2 file format

Indices and tables

• Index
• Module Index
• Search Page