示例#1
0
 def test_eomsf_ccsd_matvec3(self):
     numpy.random.seed(10)
     r1 = numpy.random.random((no, nv)) - .9
     r2 = numpy.random.random((2, no, no, nv, nv)) - .9
     myeom = eom_rccsd.EOMEESpinFlip(mycc31)
     vec = myeom.amplitudes_to_vector(r1, r2)
     imds = myeom.make_imds(eris31)
     vec1 = myeom.matvec(vec, imds)
     r1, r2 = myeom.vector_to_amplitudes(vec1)
     self.assertAlmostEqual(lib.finger(r1), -19368.729268465482, 8)
     self.assertAlmostEqual(lib.finger(r2[0]), 84325.863680611626, 8)
     self.assertAlmostEqual(lib.finger(r2[1]), 6715.9574457836134, 8)
示例#2
0
 def test_df_eomsf_ccsd_matvec(self):
     numpy.random.seed(10)
     r1 = numpy.random.random((no, nv)) - .9
     r2 = numpy.random.random((2, no, no, nv, nv)) - .9
     myeom = eom_rccsd.EOMEESpinFlip(mycc1)
     vec = myeom.amplitudes_to_vector(r1, r2)
     imds = myeom.make_imds(eris1)
     vec1 = myeom.matvec(vec, imds)
     r1, r2 = myeom.vector_to_amplitudes(vec1)
     self.assertAlmostEqual(lib.finger(r1), 1929.9270950777639, 8)
     self.assertAlmostEqual(lib.finger(r2[0]), 15571.714806853948, 8)
     self.assertAlmostEqual(lib.finger(r2[1]), -12949.619613624538, 8)