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put Madelung shift back into Enuc

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This commit is contained in:
Kevin Gasperich 2024-03-12 18:37:31 -05:00
parent 8590b1d47a
commit a707cfec27
2 changed files with 2 additions and 2 deletions
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2
src/nuclei/EZFIO.cfg
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@ -33,7 +33,7 @@ type:double precision
interface: ezfio interface: ezfio
[madelung_constant] [madelung_constant]
doc: Madelung constant doc: Madelung constant (also already included in nuclear_repulsion)
type: double precision type: double precision
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0 default: 0

2
src/utils_complex/MolPyscfToQPkpts.py
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@ -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 = #Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung/cell.vol =
madelung = tools.pbc.madelung(cell, kpts) madelung = tools.pbc.madelung(cell, kpts)
shift = madelung*cell.nelectron * -.5 shift = madelung*cell.nelectron * -.5
e_nuc = (cell.energy_nuc())*Nk e_nuc = (cell.energy_nuc() + shift)*Nk
print('nucl_repul', e_nuc) print('nucl_repul', e_nuc)