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Changed sym_pos=True to assume_a='pos' to solve compatibility issues … #3

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Changed sym_pos=True to assume_a='pos' to solve compatibility issues … #3

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2 changes: 1 addition & 1 deletion pyscf/df/grad/rhf.py
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Expand Up @@ -244,7 +244,7 @@ def get_j(mf_grad, mol=None, dm=None, hermi=0):

# (P|Q)
int2c = auxmol.intor('int2c2e', aosym='s1')
rhoj = scipy.linalg.solve(int2c, rhoj.T, sym_pos=True).T
rhoj = scipy.linalg.solve(int2c, rhoj.T, assume_a='pos').T
int2c = None

# (d/dX i,j|P)
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2 changes: 1 addition & 1 deletion pyscf/lib/linalg_helper.py
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Expand Up @@ -1461,7 +1461,7 @@ def cho_solve(a, b, strict_sym_pos=True):
on matrix a
'''
try:
return scipy.linalg.solve(a, b, sym_pos=True)
return scipy.linalg.solve(a, b, assume_a='pos')
except numpy.linalg.LinAlgError:
if strict_sym_pos:
raise
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2 changes: 1 addition & 1 deletion pyscf/mcscf/avas.py
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Expand Up @@ -131,7 +131,7 @@ def _kernel(avas_obj):
s2 = pmol.intor_symmetric('int1e_ovlp')[baslst][:,baslst]
s21 = gto.intor_cross('int1e_ovlp', pmol, mol)[baslst]
s21 = numpy.dot(s21, mo_coeff[:, ncore:])
sa = s21.T.dot(scipy.linalg.solve(s2, s21, sym_pos=True))
sa = s21.T.dot(scipy.linalg.solve(s2, s21, assume_a='pos'))

threshold = avas_obj.threshold
if avas_obj.openshell_option == 2:
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2 changes: 1 addition & 1 deletion pyscf/mp/mp2f12_slow.py
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Expand Up @@ -43,7 +43,7 @@ def find_cabs(mol, auxmol, lindep=1e-8):
nao = mol.nao_nr()
s = cabs_mol.intor_symmetric('int1e_ovlp')

ls12 = scipy.linalg.solve(s[:nao,:nao], s[:nao,nao:], sym_pos=True)
ls12 = scipy.linalg.solve(s[:nao,:nao], s[:nao,nao:], assume_a='pos')
s[nao:,nao:] -= s[nao:,:nao].dot(ls12)
w, v = scipy.linalg.eigh(s[nao:,nao:])
c2 = v[:,w>lindep]/numpy.sqrt(w[w>lindep])
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4 changes: 2 additions & 2 deletions pyscf/pbc/scf/addons.py
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Expand Up @@ -48,10 +48,10 @@ def project_mo_nr2nr(cell1, mo1, cell2, kpts=None):
s22 = cell2.pbc_intor('int1e_ovlp', hermi=1, kpts=kpts)
s21 = pbcgto.intor_cross('int1e_ovlp', cell2, cell1, kpts=kpts)
if kpts is None or numpy.shape(kpts) == (3,): # A single k-point
return scipy.linalg.solve(s22, s21.dot(mo1), sym_pos=True)
return scipy.linalg.solve(s22, s21.dot(mo1), assume_a='pos')
else:
assert (len(kpts) == len(mo1))
return [scipy.linalg.solve(s22[k], s21[k].dot(mo1[k]), sym_pos=True)
return [scipy.linalg.solve(s22[k], s21[k].dot(mo1[k]), assume_a='pos')
for k, kpt in enumerate(kpts)]


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