diff --git a/src/nuclei/EZFIO.cfg b/src/nuclei/EZFIO.cfg index 52b5ac4d..9d51c017 100644 --- a/src/nuclei/EZFIO.cfg +++ b/src/nuclei/EZFIO.cfg @@ -33,7 +33,7 @@ type:double precision interface: ezfio [madelung_constant] -doc: Madelung constant +doc: Madelung constant (also already included in nuclear_repulsion) type: double precision interface: ezfio,provider,ocaml default: 0 diff --git a/src/utils_complex/MolPyscfToQPkpts.py b/src/utils_complex/MolPyscfToQPkpts.py index ebd676f0..17f413e8 100644 --- a/src/utils_complex/MolPyscfToQPkpts.py +++ b/src/utils_complex/MolPyscfToQPkpts.py @@ -852,7 +852,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8, #Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung/cell.vol = madelung = tools.pbc.madelung(cell, kpts) shift = madelung*cell.nelectron * -.5 - e_nuc = (cell.energy_nuc())*Nk + e_nuc = (cell.energy_nuc() + shift)*Nk print('nucl_repul', e_nuc)