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.. | ||
expand_spindets_qmcchem.irp.f | ||
EZFIO.cfg | ||
NEED | ||
pot_ao_pseudo_ints.irp.f | ||
pseudo.irp.f | ||
qmc_e_curve.irp.f | ||
README.rst | ||
save_for_qmcchem.irp.f | ||
truncate_wf_qmcchem.irp.f |
============== QmcChem Module ============== For multi-state calculations, to extract state 2 use: `` QP_STATE=2 qp_run save_for_qmcchem x.ezfio `` (state 1 is the ground state).