qmcpack

History

Paul Kent 10074dc323 Set driver_version in inputs		2025-01-08 13:53:45 -05:00
..
folded	added wavefunction hdf5 file origins	2017-10-23 21:07:47 -05:00
qmc-ref	Increase number of samples for the optimization	2021-08-25 16:25:15 -05:00
super	added wavefunction hdf5 file origins	2017-10-23 21:07:47 -05:00
CMakeLists.txt	cmake-format tests	2023-02-07 16:16:20 -06:00
README	Update README	2017-10-24 10:26:50 -04:00
deriv.xml	Set driver_version in inputs	2025-01-08 13:53:45 -05:00
det_qmc-bf-opt.in.xml	Set driver_version in inputs	2025-01-08 13:53:45 -05:00
gamma.pwscf.h5	update cusp corrected orbitals	2018-05-11 14:57:19 -05:00
gamma_deriv.xml	Set driver_version in inputs	2025-01-08 13:53:45 -05:00
grad_lap.xml	Set driver_version in inputs	2025-01-08 13:53:45 -05:00
pwscf.pwscf.h5	update cusp corrected orbitals	2018-05-11 14:57:19 -05:00
qmc-short-bf.in.xml	Set driver_version in inputs	2025-01-08 13:53:45 -05:00

README

pwscf.pwscf.h5 is generated from "folded"
gamma.pwscf.h5 is generated from "super"

The orbitals include a real space cusp correction using pw2qmcpack.x from https://github.com/Paul-St-Young/qmcpack-espresso-5.3.0
The standard converter included with QMCPACK does not yet support making these corrections.

The pseudopotential is from http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.coulomb-ae.UPF