Python PyQuante2.SCF類代碼示例

 def testMP2(self):
     solv = SCF(h2,method="HF")
     solv.iterate()
     nclosed,nopen = h2.get_closedopen()
     nbf = len(solv.basis_set.get())
     emp2 = MP2(solv.ERI,solv.solver.orbs,solv.solver.orbe,nclosed,nbf-nclosed)
     self.assertAlmostEqual(solv.energy+emp2,-1.157660,4)        

 def testLiUHFFT(self):
     li_uhf = SCF(li,method="UHF",etemp=1e4)
     li_uhf.iterate()
     # No test, since I don't really know what the energy should be:
     # finite temperature HF is kind of a hack. But this at least
     # tests that the program runs
     return

def test():
    from PyQuante.PyQuante2 import SCF,DmatSolver
    print "Target energy: ",-1.130501
    h2 = Molecule('H2',atomlist=[(1,(0.35,0,0)),(1,(-0.35,0,0))],
                  units='Angs')
    h2_hf = SCF(h2,method='HF',SolverConstructor=DmatSolver)
    h2_hf.iterate()
    print "Energy:        ",h2_hf.energy

 def testLiH_OEP_AN(self):
     do_oep_an = True
     lih_hf = SCF(lih,method="HF")
     lih_hf.iterate()
     ints = lih_hf.S,lih_hf.h,lih_hf.ERI
     E_exx,orbe_exx,orbs_exx = oep_hf_an(lih,lih_hf.solver.orbs,
                                         bfs=lih_hf.basis_set.get(),
                                         integrals=ints)
     self.assertAlmostEqual(E_exx,-7.981282,4)

 def testCIS(self):
     solv = SCF(h2,method="HF")
     solv.iterate()
     nclosed,nopen = h2.get_closedopen()
     nbf = len(solv.basis_set.get())
     nocc = nclosed+nopen
     nvirt = nbf-nocc
     Ecis = CIS(solv.ERI,solv.solver.orbs,solv.solver.orbe,nocc,
                nvirt,solv.energy)
     self.assertAlmostEqual(Ecis[0],-0.573134,3)

 def testTCPSolver(self):
     solv = SCF(h2,method='HF',SolverConstructor=DmatSolver)
     solv.iterate()
     self.assertAlmostEqual(solv.energy,-1.131334,4)

 def testJacobiSolver(self):
     from PyQuante.Solvers import jacobi
     solv = SCF(h2,method='HF',SolverConstructor=SubspaceSolver,
                 solver=jacobi)
     solv.iterate()
     self.assertAlmostEqual(solv.energy,-1.131334,4)

 def testDavidsonSolver(self):
     from PyQuante.Solvers import davidson
     solv = SCF(h2,method='HF',SolverConstructor=SubspaceSolver,
                 solver=davidson,pass_nroots=True)
     solv.iterate()
     self.assertAlmostEqual(solv.energy,-1.131334,4)

 def testVTZ(self):
     solv = SCF(h2, method="HF",basis='cc-pvtz')
     solv.iterate()
     self.assertAlmostEqual(solv.energy,-1.133009,4)

 def testHeHF(self):
     he_hf = SCF(self.he, method="HF")
     he_hf.iterate()
     self.assertAlmostEqual(he_hf.energy, -2.855260, 3)

 def testH2HF(self):
     h2_hf = SCF(self.h2, method="HF")
     h2_hf.iterate()
     self.assertAlmostEqual(h2_hf.energy, -1.130501, 4)

 def testLiUHF(self):
     li_uhf = SCF(self.li,method='UHF')
     li_uhf.iterate()
     self.assertAlmostEqual(li_uhf.energy,-7.431364,4)

 def test631Gdp(self):
     solv = SCF(h2, method="HF",basis='6-31G(d,p)')
     solv.iterate()
     self.assertAlmostEqual(solv.energy,-1.131344,4)

 def testH2BLYP(self):
     h2_blyp = SCF(h2,method="DFT",functional='BLYP')
     h2_blyp.iterate()
     self.assertAlmostEqual(h2_blyp.energy,-1.167767,4)

 def testOHMINDO(self):
     oh_mindo = SCF(oh,method="UMINDO3")
     oh_mindo.iterate()
     self.assertAlmostEqual(oh_mindo.energy,16.49043,2)