Python condense_to_shell Examples

Programming Language: Python

Namespace/Package Name: pyscf.gto

Method/Function: condense_to_shell

Examples at hotexamples.com: 2

Python condense_to_shell - 2 examples found. These are the top rated real world Python examples of pyscf.gto.condense_to_shell extracted from open source projects. You can rate examples to help us improve the quality of examples.

Example #1

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 def test_condense_to_shell(self):
     mol1 = mol0.copy()
     mol1.symmetry = False
     mol1.build(False, False)
     v = gto.condense_to_shell(mol1, mol1.intor('int1e_ovlp'), numpy.max)
     self.assertAlmostEqual(lib.fp(v), 5.7342530154117846, 9)

Example #2

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File: test_mole.py Project: chrinide/pyscf

 def test_condense_to_shell(self):
     mol1 = mol0.copy()
     mol1.symmetry = False
     mol1.build(False, False)
     v = gto.condense_to_shell(mol1, mol1.intor('int1e_ovlp'), numpy.max)
     self.assertAlmostEqual(lib.finger(v), 5.7342530154117846, 9)