Index

A

align_to() (tad_libcint.typing.pytorch.Tensor method) alphas (tad_libcint.basis.datastructures.CGTOBasis attribute) angmom (tad_libcint.basis.datastructures.CGTOBasis attribute) ao_idxs() (tad_libcint.interface.wrapper.LibcintWrapper method) ao_to_atom() (tad_libcint.interface.wrapper.LibcintWrapper method)

ao_to_shell() (tad_libcint.interface.wrapper.LibcintWrapper method) atm_bas_env (tad_libcint.interface.wrapper.LibcintWrapper property) atombases (tad_libcint.interface.wrapper.LibcintWrapper property) AtomCGTOBasis (class in tad_libcint.basis.datastructures) atomz (tad_libcint.basis.datastructures.AtomCGTOBasis attribute) attach_module() (in module tad_libcint.lazyloader.module)

B

backward() (tad_libcint.typing.pytorch.Tensor method)

bases (tad_libcint.basis.datastructures.AtomCGTOBasis attribute) BaseSymmetry (class in tad_libcint.interface.symmetry.base)

C

calc() (tad_libcint.interface.intor.Intor method) Callable (class in tad_libcint.typing.compat) centre_on_r() (tad_libcint.interface.wrapper.LibcintWrapper method) CGTOBasis (class in tad_libcint.basis.datastructures)

code (tad_libcint.interface.symmetry.base.BaseSymmetry property) (tad_libcint.interface.symmetry.s1.S1Symmetry property) coeffs (tad_libcint.basis.datastructures.CGTOBasis attribute) count() (tad_libcint.typing.compat.Sequence method)

D

detach() (tad_libcint.typing.pytorch.Tensor method)

detach_() (tad_libcint.typing.pytorch.Tensor method) dim_order() (tad_libcint.typing.pytorch.Tensor method)

E

eig() (tad_libcint.typing.pytorch.Tensor method)

F

fracz (tad_libcint.interface.wrapper.LibcintWrapper property) full_angmoms (tad_libcint.interface.wrapper.LibcintWrapper property) full_ao_to_atom (tad_libcint.interface.wrapper.LibcintWrapper property)

full_ao_to_shell (tad_libcint.interface.wrapper.LibcintWrapper property) full_shell_to_aoloc (tad_libcint.interface.wrapper.LibcintWrapper property) fullname (tad_libcint.interface.namemanager.IntorNameManager property)

G

gather_at_dims() (in module tad_libcint.interface.integrals.utils) get_comp_permute_path() (tad_libcint.interface.namemanager.IntorNameManager method) get_ft_intgl_name() (tad_libcint.interface.namemanager.IntorNameManager method) get_integrals() (in module tad_libcint.interface.integrals.utils) get_intgl_components_shape() (tad_libcint.interface.namemanager.IntorNameManager method) get_intgl_deriv_namemgr() (tad_libcint.interface.namemanager.IntorNameManager method) get_intgl_deriv_newaxispos() (tad_libcint.interface.namemanager.IntorNameManager method)

get_intgl_name() (tad_libcint.interface.namemanager.IntorNameManager method) get_intgl_symmetry() (tad_libcint.interface.namemanager.IntorNameManager method) get_nbasis() (tad_libcint.interface.namemanager.IntorNameManager class method) get_reduced_shape() (tad_libcint.interface.symmetry.base.BaseSymmetry method) (tad_libcint.interface.symmetry.s1.S1Symmetry method) get_transpose_path_to() (tad_libcint.interface.namemanager.IntorNameManager method) get_uncontracted_wrapper() (tad_libcint.interface.wrapper.LibcintWrapper method)

H

hermitian (tad_libcint.interface.wrapper.LibcintWrapper property)

I

index() (tad_libcint.typing.compat.Sequence method) (tad_libcint.typing.pytorch.Tensor method) int2ctypes() (in module tad_libcint.interface.utils) int_type (tad_libcint.interface.namemanager.IntorNameManager property)

Intor (class in tad_libcint.interface.intor) IntorNameManager (class in tad_libcint.interface.namemanager) is_shared() (tad_libcint.typing.pytorch.Tensor method) istft() (tad_libcint.typing.pytorch.Tensor method)

J

join_name() (tad_libcint.interface.namemanager.IntorNameManager class method)

L

LazySharedLibraryLoader (class in tad_libcint.lazyloader.so) lib (tad_libcint.lazyloader.so.LazySharedLibraryLoader attribute)

LibcintWrapper (class in tad_libcint.interface.wrapper) lstsq() (tad_libcint.typing.pytorch.Tensor method) lu() (tad_libcint.typing.pytorch.Tensor method)

M

module tad_libcint.api tad_libcint.basis tad_libcint.basis.datastructures tad_libcint.interface tad_libcint.interface.integrals tad_libcint.interface.integrals.utils tad_libcint.interface.intor tad_libcint.interface.namemanager tad_libcint.interface.symmetry tad_libcint.interface.symmetry.base tad_libcint.interface.symmetry.s1 tad_libcint.interface.utils tad_libcint.interface.wrapper tad_libcint.lazyloader tad_libcint.lazyloader.module tad_libcint.lazyloader.so tad_libcint.typing tad_libcint.typing.builtin tad_libcint.typing.compat tad_libcint.typing.pytorch

module_load() (tad_libcint.typing.pytorch.Tensor method)

N

name (tad_libcint.lazyloader.so.LazySharedLibraryLoader attribute) nao() (tad_libcint.interface.wrapper.LibcintWrapper method) natoms (tad_libcint.interface.wrapper.LibcintWrapper property) NDIM (in module tad_libcint.interface.utils)

ngauss_at_shell (tad_libcint.interface.wrapper.LibcintWrapper property) norm() (tad_libcint.typing.pytorch.Tensor method) normalized (tad_libcint.basis.datastructures.CGTOBasis attribute) np2ctypes() (in module tad_libcint.interface.utils)

O

op_comp (tad_libcint.interface.namemanager.IntorNameManager attribute) op_ndim (tad_libcint.interface.namemanager.IntorNameManager attribute)

ops_name (tad_libcint.interface.namemanager.IntorNameManager attribute) order (tad_libcint.interface.namemanager.IntorNameManager property)

P

params (tad_libcint.interface.wrapper.LibcintWrapper property) parent (tad_libcint.interface.wrapper.LibcintWrapper property)

path (tad_libcint.lazyloader.so.LazySharedLibraryLoader attribute) pos (tad_libcint.basis.datastructures.AtomCGTOBasis attribute) Protocol (class in tad_libcint.typing.builtin)

R

rawop_comp (tad_libcint.interface.namemanager.IntorNameManager attribute) rawop_ndim (tad_libcint.interface.namemanager.IntorNameManager attribute) rawopname (tad_libcint.interface.namemanager.IntorNameManager property) reconstruct_array() (tad_libcint.interface.symmetry.base.BaseSymmetry method) (tad_libcint.interface.symmetry.s1.S1Symmetry method) refine_names() (tad_libcint.typing.pytorch.Tensor method)

register_hook() (tad_libcint.typing.pytorch.Tensor method) register_post_accumulate_grad_hook() (tad_libcint.typing.pytorch.Tensor method) reinforce() (tad_libcint.typing.pytorch.Tensor method) rename() (tad_libcint.typing.pytorch.Tensor method) rename_() (tad_libcint.typing.pytorch.Tensor method) resize() (tad_libcint.typing.pytorch.Tensor method) resize_as() (tad_libcint.typing.pytorch.Tensor method)

S

S1Symmetry (class in tad_libcint.interface.symmetry.s1) sep_name (tad_libcint.interface.namemanager.IntorNameManager attribute) Sequence (class in tad_libcint.typing.compat) share_memory_() (tad_libcint.typing.pytorch.Tensor method) shell_idxs (tad_libcint.interface.wrapper.LibcintWrapper property) shortname (tad_libcint.interface.namemanager.IntorNameManager property) solve() (tad_libcint.typing.pytorch.Tensor method)

spherical (tad_libcint.interface.wrapper.LibcintWrapper property) split() (tad_libcint.typing.pytorch.Tensor method) split_name() (tad_libcint.interface.namemanager.IntorNameManager class method) stft() (tad_libcint.typing.pytorch.Tensor method) storage() (tad_libcint.typing.pytorch.Tensor method) storage_type() (tad_libcint.typing.pytorch.Tensor method) symeig() (tad_libcint.typing.pytorch.Tensor method)

T

tad_libcint.api module tad_libcint.basis module tad_libcint.basis.datastructures module tad_libcint.interface module tad_libcint.interface.integrals module tad_libcint.interface.integrals.utils module tad_libcint.interface.intor module tad_libcint.interface.namemanager module tad_libcint.interface.symmetry module tad_libcint.interface.symmetry.base module tad_libcint.interface.symmetry.s1 module

tad_libcint.interface.utils module tad_libcint.interface.wrapper module tad_libcint.lazyloader module tad_libcint.lazyloader.module module tad_libcint.lazyloader.so module tad_libcint.typing module tad_libcint.typing.builtin module tad_libcint.typing.compat module tad_libcint.typing.pytorch module Tensor (class in tad_libcint.typing.pytorch) to_sparse_coo() (tad_libcint.typing.pytorch.Tensor method) TypeVar (class in tad_libcint.typing.builtin)

U

unflatten() (tad_libcint.typing.pytorch.Tensor method)

unique() (tad_libcint.typing.pytorch.Tensor method) unique_consecutive() (tad_libcint.typing.pytorch.Tensor method)

W

wfnormalize_() (tad_libcint.basis.datastructures.CGTOBasis method)