Python RKS Examples

Example #1

File: test_dft_msc.py Project: sunchong137/pyscf_2017

 def test_nr_b3lyp_giao(self):
     mf = dft.RKS(mol)
     mf.conv_tol_grad = 1e-6
     mf.grids.prune = False
     mf.xc = 'b3lypg'
     mf.scf()
     m = nmr.RKS(mf)
     msc = m.kernel()
     self.assertAlmostEqual(finger(msc), 54.526985564166701, 7)

Example #2

File: test_dft_msc.py Project: sunchong137/pyscf_2017

 def test_nr_lda_giao(self):
     mf = dft.RKS(mol)
     mf.conv_tol_grad = 1e-6
     mf.grids.prune = False
     mf.xc = 'lda,vwn'
     mf.scf()
     m = nmr.RKS(mf)
     msc = m.kernel()
     self.assertAlmostEqual(finger(msc), 58.250320885937683, 7)

Example #3

File: test_dft_msc.py Project: armunoz/pyscf

 def test_nr_b3lyp_giao(self):
     mf = dft.RKS(mol)
     mf.conv_tol_grad = 1e-6
     mf.grids.prune = False
     mf.xc = 'b3lypg'
     mf.scf()
     m = nmr.RKS(mf)
     msc = m.kernel()
     self.assertAlmostEqual(finger(msc), 55.069383506691494, 5)

Example #4

File: test_dft_msc.py Project: sunchong137/pyscf_2017

 def test_nr_b3lyp_common_gauge(self):
     mf = dft.RKS(mol)
     mf.conv_tol_grad = 1e-6
     mf.grids.prune = False
     mf.xc = 'b3lypg'
     mf.scf()
     m = nmr.RKS(mf)
     m.gauge_orig = (1, 1, 1)
     msc = m.kernel()
     self.assertAlmostEqual(finger(msc), 15.205571299799631, 7)

Example #5

File: test_dft_msc.py Project: sunchong137/pyscf_2017

 def test_nr_lda_common_gauge(self):
     mf = dft.RKS(mol)
     mf.conv_tol_grad = 1e-6
     mf.grids.prune = False
     mf.xc = 'lda,vwn'
     mf.scf()
     m = nmr.RKS(mf)
     m.gauge_orig = (1, 1, 1)
     msc = m.kernel()
     self.assertAlmostEqual(finger(msc), 13.743109885011432, 7)