Python Gradients Examples

Programming Language: Python

Namespace/Package Name: pyscf.grad.mp2

Method/Function: Gradients

Examples at hotexamples.com: 2

Python Gradients - 2 examples found. These are the top rated real world Python examples of pyscf.grad.mp2.Gradients extracted from open source projects. You can rate examples to help us improve the quality of examples.

Example #1

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File: test_mp2.py Project: pyscf/pyscf

 def test_frozen(self):
     pt = mp.mp2.MP2(mf)
     pt.frozen = [0, 1, 10, 11, 12]
     pt.max_memory = 1
     pt.kernel()
     g1 = mp2_grad.Gradients(pt).kernel(pt.t2)
     self.assertAlmostEqual(lib.finger(g1), 0.12457973399092415, 6)

Example #2

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File: mp2.py Project: yoshida-lab/pyscf

 def nuc_grad_method(self):
     from pyscf.grad import mp2
     return mp2.Gradients(self)