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Move import to avoid error without dyson
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basilib committed Feb 28, 2024
1 parent 63b5ac0 commit cabb24d
Showing 1 changed file with 5 additions and 1 deletion.
6 changes: 5 additions & 1 deletion vayesta/core/scmf/qpewdmet.py
Original file line number Diff line number Diff line change
Expand Up @@ -5,7 +5,6 @@

import vayesta
from vayesta.core.scmf.scmf import SCMF
from vayesta.core.qemb.self_energy import make_self_energy_1proj, make_self_energy_2proj
from vayesta.core.foldscf import FoldedSCF
from vayesta.lattmod import LatticeRHF

Expand Down Expand Up @@ -115,6 +114,11 @@ def update_mo_coeff(self, mo_coeff, mo_occ, diis=None):
self.static_potential = np.zeros_like(self.fock)
self.static_self_energy = np.zeros_like(self.fock)

try:
from vayesta.core.qemb.self_energy import make_self_energy_1proj, make_self_energy_2proj
except ImportError:
raise ImportError("Dyson required for QPEWDMET")

if self.proj == 1:
self.self_energy, self.static_self_energy, self.static_potential = make_self_energy_1proj(self.emb, use_sym=self.use_sym, eta=self.eta, se_degen_tol=self.se_degen_tol, se_eval_tol=self.se_eval_tol)
elif self.proj == 2:
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