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Updates for lint
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sunqm committed Sep 30, 2023
1 parent 97fac95 commit 849bc29
Showing 1 changed file with 12 additions and 13 deletions.
25 changes: 12 additions & 13 deletions pyscf/df/grad/rhf.py
Original file line number Diff line number Diff line change
Expand Up @@ -368,26 +368,25 @@ def _decompose_rdm1 (mf_grad, mol, dm):
return orbol, orbor

def _gen_metric_solver(int2c, decompose_j2c='CD', lindep=LINEAR_DEP_THRESHOLD):
decompose_j2c = decompose_j2c.upper()
j2c_solver = None
if decompose_j2c == 'CD':
if decompose_j2c.upper() == 'CD':
try:
j2c = scipy.linalg.cho_factor(int2c, lower=True)
def j2c_solver(v):
return scipy.linalg.cho_solve(j2c, v, overwrite_b=True)
return j2c_solver

except (numpy.linalg.LinAlgError, scipy.linalg.LinAlgError):
pass

if j2c_solver is None or decompose_j2c != 'CD':
w, v = scipy.linalg.eigh(int2c)
mask = w > lindep
v1 = v[:,mask]
j2c = lib.dot(v1/w[mask], v1.conj().T)
def j2c_solver(v):
if v.ndim == 2:
return lib.dot(j2c, v)
else:
return j2c.dot(v)
w, v = scipy.linalg.eigh(int2c)
mask = w > lindep
v1 = v[:,mask]
j2c = lib.dot(v1/w[mask], v1.conj().T)
def j2c_solver(v): # noqa: F811
if v.ndim == 2:
return lib.dot(j2c, v)
else:
return j2c.dot(v)
return j2c_solver

def _cho_solve_rhojk (mf_grad, mol, auxmol, orbol, orbor,
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