示例#1
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    def test_eval_ao(self):
        cell = pbcgto.Cell()
        cell.verbose = 5
        cell.output = '/dev/null'
        cell.a = np.eye(3) * 2.5
        cell.gs = [10] * 3
        cell.atom = [
            ['C', (1., .8, 1.9)],
            ['C', (.1, .2, .3)],
        ]
        cell.basis = 'ccpvdz'
        cell.build(False, False)
        grids = gen_grid.UniformGrids(cell)
        grids.build()

        ni = numint._NumInt()
        ao0 = eval_ao(cell, grids.coords)
        ao1 = ni.eval_ao(cell, grids.coords)
        self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
        self.assertAlmostEqual(finger(ao1), -0.54069672246407219, 8)

        ao0 = eval_ao(cell, grids.coords, deriv=1)
        ao1 = ni.eval_ao(cell, grids.coords, deriv=1)
        self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
        self.assertAlmostEqual(finger(ao1), 8.8004405892746433, 8)
示例#2
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文件: rks.py 项目: ncrubin/pyscf
    def __init__(self, cell, kpt=None):
        pyscf.pbc.scf.hf.RHF.__init__(self, cell, kpt)
        self.xc = 'LDA,VWN'
        self._ecoul = 0
        self._exc = 0
#FIXME (Q): lazy create self._numint, since self.kpt might be changed
        # self.kpt is set in RHF.__init__()
        self._numint = numint._NumInt(self.kpt)
        self._keys = self._keys.union(['xc', 'grids'])
示例#3
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 def __init__(self, cell, kpt=numpy.zeros(3)):
     pbcuhf.UHF.__init__(self, cell, kpt)
     self.xc = 'LDA,VWN'
     self.grids = gen_grid.UniformGrids(cell)
     self.small_rho_cutoff = 1e-7  # Use rho to filter grids
     ##################################################
     # don't modify the following attributes, they are not input options
     self._numint = numint._NumInt()
     self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
示例#4
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文件: uks.py 项目: berquist/pyscf
    def __init__(self, cell, kpt=numpy.zeros(3)):
        pbcuhf.UHF.__init__(self, cell, kpt)
        self.xc = 'LDA,VWN'
        self.grids = gen_grid.UniformGrids(cell)
        self.small_rho_cutoff = 1e-7  # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
        self._ecoul = 0
        self._exc = 0
        self._numint = numint._NumInt()
        self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
示例#5
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    def test_nr_rks(self):
        cell = pbcgto.Cell()
        cell.verbose = 5
        cell.output = '/dev/null'
        cell.a = np.eye(3) * 2.5
        cell.gs = [10] * 3
        cell.atom = [
            ['He', (1., .8, 1.9)],
            ['He', (.1, .2, .3)],
        ]
        cell.basis = 'ccpvdz'
        cell.build(False, False)
        grids = gen_grid.UniformGrids(cell)
        grids.build()
        nao = cell.nao_nr()

        np.random.seed(1)
        kpts = np.random.random((2, 3))
        dms = np.random.random((2, nao, nao))
        dms = (dms + dms.transpose(0, 2, 1)) * .5
        ni = numint._NumInt()
        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
        self.assertAlmostEqual(ne, 5.0499199224525153, 8)
        self.assertAlmostEqual(exc, -3.8870579114663886, 8)
        self.assertAlmostEqual(finger(vmat),
                               0.42538491159934377 + 0.14139753327162483j, 8)

        ni = numint._KNumInt()
        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms, 0, kpts)
        self.assertAlmostEqual(ne, 6.0923292346269742, 8)
        self.assertAlmostEqual(exc, -3.9899423803106466, 8)
        self.assertAlmostEqual(finger(vmat[0]),
                               -2348.9577179701278 - 60.733087913116719j, 7)
        self.assertAlmostEqual(finger(vmat[1]),
                               -2353.0350086740673 - 117.74811536967495j, 7)

        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', [dms, dms], 0, kpts)
        self.assertAlmostEqual(ne[1], 6.0923292346269742, 8)
        self.assertAlmostEqual(exc[1], -3.9899423803106466, 8)
        self.assertAlmostEqual(finger(vmat[1][0]),
                               -2348.9577179701278 - 60.733087913116719j, 7)
        self.assertAlmostEqual(finger(vmat[1][1]),
                               -2353.0350086740673 - 117.74811536967495j, 7)
示例#6
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    def test_eval_ao_kpt(self):
        cell = pbcgto.Cell()
        cell.verbose = 5
        cell.output = '/dev/null'
        cell.h = np.eye(3) * 2.5
        cell.gs = [10]*3
        cell.atom = [['He', (1., .8, 1.9)],
                     ['He', (.1, .2,  .3)],]
        cell.basis = 'ccpvdz'
        cell.build(False, False)
        grids = gen_grid.UniformGrids(cell)
        grids.build()

        np.random.seed(1)
        kpt = np.random.random(3)
        ni = numint._NumInt()
        ao0 = eval_ao(cell, grids.coords, kpt)
        ao1 = ni.eval_ao(cell, grids.coords, kpt)
        self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
        self.assertAlmostEqual(finger(ao1), (-2.4066959390326477-0.98044994099240701j), 8)
示例#7
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    def test_eval_ao_kpt(self):
        cell = pbcgto.Cell()
        cell.verbose = 5
        cell.output = '/dev/null'
        cell.a = np.eye(3) * 2.5
        cell.gs = [10]*3
        cell.atom = [['He', (1., .8, 1.9)],
                     ['He', (.1, .2,  .3)],]
        cell.basis = 'ccpvdz'
        cell.build(False, False)
        grids = gen_grid.UniformGrids(cell)
        grids.build()

        np.random.seed(1)
        kpt = np.random.random(3)
        ni = numint._NumInt()
        ao0 = eval_ao(cell, grids.coords, kpt)
        ao1 = ni.eval_ao(cell, grids.coords, kpt)
        self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
        self.assertAlmostEqual(finger(ao1), (-2.4066959390326477-0.98044994099240701j), 8)
示例#8
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    def test_eval_ao(self):
        cell = pbcgto.Cell()
        cell.verbose = 5
        cell.output = '/dev/null'
        cell.h = np.eye(3) * 2.5
        cell.gs = [10]*3
        cell.atom = [['C', (1., .8, 1.9)],
                     ['C', (.1, .2,  .3)],]
        cell.basis = 'ccpvdz'
        cell.build(False, False)
        grids = gen_grid.UniformGrids(cell)
        grids.build()

        ni = numint._NumInt()
        ao0 = eval_ao(cell, grids.coords)
        ao1 = ni.eval_ao(cell, grids.coords)
        self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
        self.assertAlmostEqual(finger(ao1), -0.54069672246407219, 8)

        ao0 = eval_ao(cell, grids.coords, deriv=1)
        ao1 = ni.eval_ao(cell, grids.coords, deriv=1)
        self.assertTrue(numpy.allclose(ao0, ao1, atol=1e-9, rtol=1e-9))
        self.assertAlmostEqual(finger(ao1), 8.8004405892746433, 8)
示例#9
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    def test_nr_rks(self):
        cell = pbcgto.Cell()
        cell.verbose = 5
        cell.output = '/dev/null'
        cell.h = np.eye(3) * 2.5
        cell.gs = [10]*3
        cell.atom = [['He', (1., .8, 1.9)],
                     ['He', (.1, .2,  .3)],]
        cell.basis = 'ccpvdz'
        cell.build(False, False)
        grids = gen_grid.UniformGrids(cell)
        grids.build()
        nao = cell.nao_nr()

        np.random.seed(1)
        kpts = np.random.random((2,3))
        dms = np.random.random((2,nao,nao))
        dms = (dms + dms.transpose(0,2,1)) * .5
        ni = numint._NumInt()
        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
        self.assertAlmostEqual(ne, 5.0499199224525153, 8)
        self.assertAlmostEqual(exc, -3.8870579114663886, 8)
        self.assertAlmostEqual(finger(vmat), 0.42538491159934377+0.14139753327162483j, 8)

        ni = numint._KNumInt()
        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms, 0, kpts)
        self.assertAlmostEqual(ne, 6.0923292346269742, 8)
        self.assertAlmostEqual(exc, -3.9899423803106466, 8)
        self.assertAlmostEqual(finger(vmat[0]), -2348.9577179701278-60.733087913116719j, 8)
        self.assertAlmostEqual(finger(vmat[1]), -2353.0350086740673-117.74811536967495j, 8)

        ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', [dms,dms], 0, kpts)
        self.assertAlmostEqual(ne[1], 6.0923292346269742, 8)
        self.assertAlmostEqual(exc[1], -3.9899423803106466, 8)
        self.assertAlmostEqual(finger(vmat[1][0]), -2348.9577179701278-60.733087913116719j, 8)
        self.assertAlmostEqual(finger(vmat[1][1]), -2353.0350086740673-117.74811536967495j, 8)