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DMET ecp test: change optimizer to minimize square #323

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Jun 27, 2023
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DMET ecp test: change optimizer to minimize square #323

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13 changes: 11 additions & 2 deletions tangelo/problem_decomposition/tests/dmet/test_dmet.py
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Original file line number Diff line number Diff line change
Expand Up @@ -14,6 +14,7 @@

import unittest
import numpy as np
import scipy

from tangelo import SecondQuantizedMolecule
from tangelo.molecule_library import mol_H4_doublecation_minao, mol_H4_doublecation_321g, mol_H10_321g, mol_H10_minao
Expand Down Expand Up @@ -263,10 +264,18 @@ def test_dmet_frozen_orbitals(self):
self.assertAlmostEqual(energy, -4.41503, places=4)

def test_dmet_ecp(self):
"""Tests the DMET energy for Zn with ECP."""
"""Tests the DMET energy for Zn with ECP with custom optimizer."""
def optimizer(func, var_params):
"""Custom optimizer used as convergence sometimes fails with default."""
def func2(params):
val = func(params)
return val.real*val.real
result = scipy.optimize.minimize(func2, var_params, tol=1.e-1)
return result.x[0]

mol_zn = SecondQuantizedMolecule("Zn", q=2, spin=0, basis="lanl2dz", ecp="lanl2dz")

options_zn_dmet = {"molecule": mol_zn, "fragment_atoms": [1], "fragment_solvers": "ccsd"}
options_zn_dmet = {"molecule": mol_zn, "fragment_atoms": [1], "fragment_solvers": "ccsd", "optimizer": optimizer}

solver = DMETProblemDecomposition(options_zn_dmet)
solver.build()
Expand Down