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Update use_nat_orbs #429

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e3c2c00
Update use_nat_orbs
JdelArco98 Sep 22, 2025
1dfb6b6
orb only may appear once
JdelArco98 Sep 22, 2025
21ef867
core default list
JdelArco98 Sep 22, 2025
5f3904a
upsi
JdelArco98 Sep 22, 2025
19febd5
better as it was
JdelArco98 Sep 22, 2025
59c9042
consistent
JdelArco98 Sep 22, 2025
837d05a
Merge branch 'devel' into patch-10
kottmanj Oct 1, 2025
dffa4dd
Merge branch 'devel' into patch-10
kottmanj Oct 1, 2025
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36 changes: 26 additions & 10 deletions src/tequila/quantumchemistry/qc_base.py
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Original file line number Diff line number Diff line change
Expand Up @@ -684,7 +684,7 @@ def orthonormalize_basis_orbitals(self):
# backward compatibility
return self.use_native_orbitals()

def use_native_orbitals(self, inplace=False, core: list = None, *args, **kwargs):
def use_native_orbitals(self, inplace=False, core: list = [], *args, **kwargs):
"""
Parameters
----------
Expand Down Expand Up @@ -786,23 +786,39 @@ def get_core(active):
co.sort()
return co

def active_to_active(active):
'''
translates active indices from canonical/the original basis to the native coeffs
'''
ov = numpy.zeros(shape=(len(self.integral_manager.orbitals)))
for i in active:
for j in range(len(d)):
ov[j] += numpy.abs(inner(c.T[i], d.T[j], s))
act = []
for i in range(len(active)):
idx = numpy.argmax(ov)
act.append(idx)
ov[idx] = 0.
act.sort()
return act

active = None
if not self.integral_manager.active_space_is_trivial() and core is None:
core = [i.idx_total for i in self.integral_manager.orbitals if i.idx is None]
if "active" in kwargs:
active = kwargs["active"]
kwargs.pop("active")
if core is None:
if not len(core):
core = get_core(active)
else:
if active is None:
if core is None:
if not len(core):
if not self.integral_manager.active_space_is_trivial():
active = [i.idx_total for i in self.integral_manager.orbitals if i.idx is not None]
active = active_to_active(active)
core = [i.idx_total for i in self.integral_manager.orbitals if i.idx is None]
else:
core = []
active = [i for i in range(len(self.integral_manager.orbitals))]
else:
if isinstance(core, int):
core = [core]
active = get_active(core)
else:
active = get_active(core)
assert len(active) + len(core) == len(self.integral_manager.orbitals)
to_active = [i for i in range(len(self.integral_manager.orbitals)) if i not in core]
to_active = {active[i]: to_active[i] for i in range(len(active))}
Expand Down
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