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qmcpack/labs/lab3_advanced_molecules/exercises_ref/ex1_first-run-hartree-fock
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Shiv 03fd8e42b8 Fixes pseudopotentials and basis set in the input files for the Labs. 2017-02-21 13:14:03 -05:00
..
convert lab: rename directories 2016-06-03 18:14:18 +00:00
dmc_timestep lab: rename directories 2016-06-03 18:14:18 +00:00
dmc_walkers fixing lab3 population test 2016-06-04 01:08:35 +00:00
gms Fixes pseudopotentials and basis set in the input files for the Labs. 2017-02-21 13:14:03 -05:00
opt lab: rename directories 2016-06-03 18:14:18 +00:00
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 Systemmatic Biases 
====
Step 5. dmc_timestep: check timestep bias
Step 6. dmc_walkers : check population control bias