def test_1d_rho(self): cell = pbcgto.Cell() cell.a = '5 0 0; 0 1 0; 0 0 1' cell.unit = 'B' cell.atom = 'He 1. 0. 1.' cell.basis = {'He': '321g'} cell.dimension = 1 cell.verbose = 0 cell.mesh = [10, 30, 30] cell.build() grids = gen_grid.UniformGrids(cell) grids.build() numpy.random.seed(10) nao = cell.nao_nr() dm = numpy.random.random((nao, nao)) dm = dm + dm.T ni = numint.NumInt() rho = numint.get_rho(ni, cell, dm, grids) self.assertAlmostEqual(lib.finger(rho), 1.1624587519868457, 9)
def test_1d_rho(self): cell = pbcgto.Cell() cell.a = '5 0 0; 0 1 0; 0 0 1' cell.unit = 'B' cell.atom = 'He 1. 0. 1.' cell.basis = {'He': '321g'} cell.dimension = 1 cell.low_dim_ft_type = 'inf_vacuum' cell.verbose = 0 cell.mesh = [10,30,30] cell.build() grids = gen_grid.UniformGrids(cell) grids.build() numpy.random.seed(10) nao = cell.nao_nr() dm = numpy.random.random((nao,nao)) dm = dm + dm.T ni = numint.NumInt() rho = numint.get_rho(ni, cell, dm, grids) self.assertAlmostEqual(lib.finger(rho), 1.1624587519868457, 9)
def test_2d_rho(self): cell = pbcgto.Cell() cell.a = '5 0 0; 0 5 0; 0 0 1' cell.unit = 'B' cell.atom = 'He 1. 0. 1.' cell.basis = {'He': '321g'} cell.dimension = 2 cell.low_dim_ft_type = 'inf_vacuum' cell.verbose = 0 cell.mesh = [10,10,30] cell.build() grids = gen_grid.UniformGrids(cell) grids.build() numpy.random.seed(10) nao = cell.nao_nr() dm = numpy.random.random((nao,nao)) dm = dm + dm.T ni = numint.NumInt() rho = numint.get_rho(ni, cell, dm, grids) self.assertAlmostEqual(lib.finger(rho), 7.2089907050590334, 9)