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)
