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qmcpack
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qmcpack/tests/solids/bccH_3x3x3_ae
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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
not-orth added wavefunction hdf5 file origins 2017-10-23 21:07:47 -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 added wavefunction hdf5 file origins 2017-10-23 21:07:47 -05:00
deriv.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
not-orth.pwscf.h5 update cusp corrected orbitals 2018-05-11 14:57:19 -05:00
not-orth_deriv.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

README 

pwscf.pwscf.h5 is generated from "folded"
gamma.pwscf.h5 is generated from "super"
not-orth.pwscf.h5 is generate from "not-orth"

pw2qmcpack.x should be from https://github.com/Paul-St-Young/qmcpack-espresso-5.3.0

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