diff --git a/pyscf/df/grad/rhf.py b/pyscf/df/grad/rhf.py index fa189191e1..39ac3ce531 100644 --- a/pyscf/df/grad/rhf.py +++ b/pyscf/df/grad/rhf.py @@ -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) diff --git a/pyscf/lib/linalg_helper.py b/pyscf/lib/linalg_helper.py index 5de6a1e630..fe2892364c 100644 --- a/pyscf/lib/linalg_helper.py +++ b/pyscf/lib/linalg_helper.py @@ -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 diff --git a/pyscf/mcscf/avas.py b/pyscf/mcscf/avas.py index 3cbc94d710..6f1e9cfdc1 100644 --- a/pyscf/mcscf/avas.py +++ b/pyscf/mcscf/avas.py @@ -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: diff --git a/pyscf/mp/mp2f12_slow.py b/pyscf/mp/mp2f12_slow.py index bce0756e82..83decc6c6c 100644 --- a/pyscf/mp/mp2f12_slow.py +++ b/pyscf/mp/mp2f12_slow.py @@ -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]) diff --git a/pyscf/pbc/scf/addons.py b/pyscf/pbc/scf/addons.py index 4fbaee3bed..4965b9ae3f 100644 --- a/pyscf/pbc/scf/addons.py +++ b/pyscf/pbc/scf/addons.py @@ -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)]