pyscfad.pbc.gto.cell.Cell.pbc_eval_gto#
- Cell.pbc_eval_gto(eval_name, coords, comp=None, kpts=None, kpt=None, shls_slice=None, non0tab=None, ao_loc=None, out=None)[source]#
Evaluate PBC-AO function value on the given grids,
- Args:
eval_name : str:
========================== ======================= Function Expression ========================== ======================= "GTOval_sph" \sum_T exp(ik*T) |AO> "GTOval_ip_sph" nabla \sum_T exp(ik*T) |AO> "GTOval_cart" \sum_T exp(ik*T) |AO> "GTOval_ip_cart" nabla \sum_T exp(ik*T) |AO> ========================== =======================
- atmint32 ndarray
libcint integral function argument
- basint32 ndarray
libcint integral function argument
- envfloat64 ndarray
libcint integral function argument
- coords2D array, shape (N,3)
The coordinates of the grids.
- Kwargs:
- shls_slice2-element list
(shl_start, shl_end). If given, only part of AOs (shl_start <= shell_id < shl_end) are evaluated. By default, all shells defined in cell will be evaluated.
- non0tab2D bool array
mask array to indicate whether the AO values are zero. The mask array can be obtained by calling
dft.gen_grid.make_mask()- cutofffloat
AO values smaller than cutoff will be set to zero. The default cutoff threshold is ~1e-22 (defined in gto/grid_ao_drv.h)
- outndarray
If provided, results are written into this array.
- Returns:
A list of 2D (or 3D) arrays to hold the AO values on grids. Each element of the list corresponds to a k-point and it has the shape (N,nao) Or shape (*,N,nao).
Examples:
>>> cell = pbc.gto.M(a=numpy.eye(3)*4, atom='He 1 1 1', basis='6-31g') >>> coords = cell.get_uniform_grids([10,10,10]) >>> kpts = cell.make_kpts([3,3,3]) >>> ao_value = cell.pbc_eval_gto("GTOval_sph", coords, kpts) >>> len(ao_value) 27 >>> ao_value[0].shape (1000, 2) >>> ao_value = cell.pbc_eval_gto("GTOval_ig_sph", coords, kpts, comp=3) >>> print(ao_value.shape) >>> len(ao_value) 27 >>> ao_value[0].shape (3, 1000, 2)