scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
qmcpack/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock
History
Paul Kent 10074dc323 Set driver_version in inputs 2025-01-08 13:53:45 -05:00
..
dmc_timestep Set driver_version in inputs 2025-01-08 13:53:45 -05:00
dmc_walkers Set driver_version in inputs 2025-01-08 13:53:45 -05:00
gms more fixes for lab3 2016-06-04 00:17:34 +00:00
opt Set driver_version in inputs 2025-01-08 13:53:45 -05:00
README lab: rename directories 2016-06-03 18:14:18 +00:00

README 

Wave Function Generation & Conversion
====
Step 1. gms: GAMESS run to generate Slater determinant of Hartree-Fock orbitals

Step 2. convert: use convert4qmc to convert GAMESS output to QMCPACK input wave function,
use the --add3BodyJ to include a 3-body Jastrow term.

*Step 3. ../pseudo
convert BFD pseudopotential from GAMESS format to QMCPACK format 

Step 4. opt: optimize Jastrow coefficients

Diffusion Monte Carlo Systematic Biases 
====
Step 5. dmc_timestep: check timestep bias
Step 6. dmc_walkers : check population control bias