Example files

From Zori Wiki

Table of contents

1 zori manual 2 Ab Initio Input and Output files 3 Orbitals file 4 Wave function file (psi file) 5 Generation of Walkers 6 Variational Monte Carlo 7 Diffusion Monte Carlo 8 zori manual

zori manual

Unless otherwise specified the example files here work for the HNO molecule.

Ab Initio Input and Output files

• ADF files

• GAMESS files

Orbitals file

• Hartree-Fock Gaussian Orbitals for HNO 'hno-orb.xml' (http://www.zori-code.com/examples/hno-orb.xml)
• Local Spin Density Approximation Slater Pseudo-Orbitals for HNO 'hno-sl-orb.xml' (http://www.zori-code.com/examples/hno-sl-orb.xml)

Wave function file (psi file)

• Trial wave functions without correlation functions
  • Hartree-Fock wave function file for HNO (gaussian orbitals) 'hno-psi.xml' (http://www.zori-code.com/examples/hno-psi.xml)
  • LSDA DFT wave function file for HNO (slater orbitals) 'hno-sl-psi.xml' (http://www.zori-code.com/examples/hno-sl-psi.xml)
• Trial wave functions with correlation functions
  • Hartree-Fock * Jastrow hno-psi-jastrow.xml
  • Hartree-Fock * SMBH hno-psi-smbh.xml
  • Hartree-Fock * Sun hno-psi-Sun.xml

Generation of Walkers

• create.xml

Variational Monte Carlo

• Authentic VMC <WalkType Type="Variational Monte Carlo">
  • Metropolis
  • Langevin
  • LangevinSingle

• Fake VMC <WalkType Type="Diffusion Monte Carlo"><Algorithm VMC="True" >
  • UNR
  • RSSOLD
  • more to come here.... but after these two examples you should be able to generate the rest...

Diffusion Monte Carlo

• Reynolds et al. based DMC
  • ReynoldsSingle

zori manual