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Fixes for PySCF 2.5 #5

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Feb 28, 2024
Merged

Fixes for PySCF 2.5 #5

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3 changes: 2 additions & 1 deletion tests/expressions/test_ccsd.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,6 +6,7 @@
import pytest

from pyscf import gto, scf, cc, lib
from pyscf.cc.momgfccsd import MomGFCCSD
import numpy as np
import scipy.linalg

Expand Down Expand Up @@ -90,7 +91,7 @@ def test_momgfccsd(self):
eta = 1e-1
sf = util.build_spectral_function(gf.energies, gf.couplings, grid, eta=eta)

momgfcc = cc.momgfccsd.MomGFCCSD(ccsd, ((nmom-2)//2, (nmom-2)//2))
momgfcc = MomGFCCSD(ccsd, ((nmom-2)//2, (nmom-2)//2))
eh, vh, ep, vp = momgfcc.kernel()
e = np.concatenate((eh, ep), axis=0)
v = np.concatenate((vh[0], vp[0]), axis=1)
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2 changes: 1 addition & 1 deletion tests/util/test_energy.py
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Expand Up @@ -23,7 +23,7 @@ def setUpClass(cls):
mf = scf.RHF(mol)
mf.conv_tol = 1e-14
mf.kernel()
h = np.linalg.multi_dot((mf.mo_coeff.T, mol.get_hcore(), mf.mo_coeff))
h = np.linalg.multi_dot((mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
f = np.diag(mf.mo_energy)
gf2 = agf2.AGF2(mf, nmom=(None, None))
se = gf2.build_se()
Expand Down
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