scmecpp-rework.zip
scmecpp-rework
.DS_Store
8.2 kB
.clang-format
1.0 kB
.clang-tidy
180 Bytes
.gitignore
3.5 kB
.pre-commit-config.yaml
812 Bytes
CMakeLists.txt
2.2 kB
README.md
282 Bytes
bindings
pyscmecore.cpp
30.6 kB
build.sh
105 Bytes
environment.yml
139 Bytes
img
SCMELogo.png
7.7 kB
ScmeCPP.png
17.9 kB
include
scme
coulomb_tensor_contraction.hpp
9.2 kB
delta_tensor.hpp
270 Bytes
dispersion.hpp
8.5 kB
fastor_helpers.hpp
3.8 kB
io.hpp
1.7 kB
molec_properties.hpp
3.3 kB
moment_expansion.hpp
13.2 kB
moment_expansion_delta_s_computer.hpp
5.1 kB
monomer.hpp
42.6 kB
monomer_energy.hpp
5.8 kB
monomer_parameters.hpp
32.4 kB
neighbourlist.hpp
9.8 kB
open_mp_backend.hpp
2.8 kB
parameters.hpp
2.1 kB
potential.hpp
25.2 kB
qmmm_interaction.hpp
3.4 kB
repulsion.hpp
7.6 kB
special_tensors.hpp
781 Bytes
stonedamping.hpp
874 Bytes
symmetrize_tensor.hpp
4.1 kB
tensor.hpp
1.7 kB
tensor_rotation.hpp
7.1 kB
tensorfield.hpp
3.3 kB
tracecheck.hpp
3.9 kB
units.hpp
254 Bytes
utils.hpp
8.5 kB
version.hpp
296 Bytes
view.hpp
1.8 kB
pyproject.toml
3.5 kB
python
pyscme
__init__.py
40 Bytes
expansions.py
10.5 kB
paramdict_compat.py
2.0 kB
parameters
parameter_H2O.py
3.3 kB
qmmm_interaction.py
3.3 kB
scme_calculator.py
7.1 kB
src
coulomb_tensor_contraction.cpp
285.9 kB
main.cpp
2.3 kB
molec_properties.cpp
12.6 kB
potential.cpp
55.1 kB
qmmm_interaction.cpp
5.1 kB
version.cpp
985 Bytes
tests
input
surface.xyz
2.7 kB
test_expansions.hdf5
722.8 kB
test_ase_calculator.py
6.5 kB
test_bindings.py
2.2 kB
test_coulomb_tensors.py
2.5 kB
test_dispersion_forces.py
4.9 kB
test_electric_field.py
1.8 kB
test_electrostatic_forces.py
6.0 kB
test_expansion_creation.py
1.9 kB
test_internal_geometry_info.py
2.8 kB
test_local_frame.py
1.5 kB
test_moment_expansion.py
2.8 kB
test_monomer.py
5.3 kB
test_monomer_forces.py
4.4 kB
test_neighbour_lists.py
8.8 kB
test_qmmm_interaction.py
3.5 kB
test_repulsive_core_forces.py
5.3 kB
test_rotate_tensor.py
702 Bytes
test_trace_check.py
5.4 kB
test_version.py
119 Bytes
util.py
5.4 kB
thirdparty
Fastor
Fastor
Fastor.h
1.1 kB
backend
adjoint.h
3.5 kB
backend.h
708 Bytes
cofactor.h
3.5 kB
cyclic_0.h
6.4 kB
determinant.h
4.6 kB
doublecontract.h
4.0 kB
dyadic.h
7.0 kB
inner.h
704 Bytes
inverse.h
16.2 kB
lufact.h
19.5 kB
lut_inverse.h
1.9 kB
matmul
libxsmm_backend.h
5.3 kB
matmul.h
5.6 kB
matmul_kernels.h
33.6 kB
matmul_mk_smalln.h
103.4 kB
matmul_specialisations_kernels.h
42.9 kB
mkl_backend.h
1.7 kB
tmatmul.h
34.6 kB
norm.h
5.0 kB
outer.h
11.8 kB
tensor_cross.h
96.6 kB
trace.h
1.6 kB
transpose
transpose.h
15.9 kB
transpose_kernels.h
13.4 kB
voigt.h
5.4 kB
config
config.h
11.4 kB
cpuid.h
2.2 kB
macros.h
10.8 kB
experimental
SingleValueTensor.h
10.3 kB
expressions
binary_ops
binary_add_op.h
12.9 kB
binary_arithmetic_assignment.h
8.5 kB
binary_arithmetic_ops.h
13.6 kB
binary_cmp_ops.h
15.5 kB
binary_div_op.h
16.5 kB
binary_math_ops.h
15.3 kB
binary_mul_op.h
12.8 kB
binary_sub_op.h
12.8 kB
expression_traits.h
12.5 kB
expressions.h
1.2 kB
linalg_ops
binary_cross_op.h
7.3 kB
binary_matmul_op.h
33.1 kB
binary_solve_op.h
7.4 kB
linalg_computation_types.h
2.3 kB
linalg_ops.h
1.1 kB
linalg_traits.h
10.9 kB
unary_adj_op.h
5.6 kB
unary_cof_op.h
5.6 kB
unary_ctrans_op.h
7.2 kB
unary_det_op.h
3.5 kB
unary_inv_op.h
28.6 kB
unary_lu_op.h
38.6 kB
unary_norm_op.h
3.9 kB
unary_piv_op.h
14.3 kB
unary_qr_op.h
8.2 kB
unary_svd_op.h
4.5 kB
unary_trace_op.h
2.7 kB
unary_trans_op.h
6.9 kB
unary_ops
unary_bool_ops.h
4.6 kB
unary_math_ops.h
11.4 kB
views
tensor_diag_views.h
11.8 kB
tensor_filter_views.h
11.1 kB
tensor_fixed_views_1d.h
25.9 kB
tensor_fixed_views_2d.h
47.8 kB
tensor_fixed_views_nd.h
59.6 kB
tensor_random_views.h
42.0 kB
tensor_views.h
298 Bytes
tensor_views_1d.h
28.1 kB
tensor_views_2d.h
51.6 kB
tensor_views_assignment.h
4.1 kB
tensor_views_nd.h
60.6 kB
meta
einsum_meta.h
55.7 kB
meta.h
14.3 kB
opmin_meta.h
33.5 kB
tensor_meta.h
6.4 kB
simd_math
simd_math.h
21.7 kB
sleef_backend.h
172 Bytes
sleef_backend_u10.h
33.7 kB
sleef_backend_u35.h
33.8 kB
simd_vector
SIMDVector.h
596 Bytes
extintrin.h
45.5 kB
simd_vector_abi.h
11.0 kB
simd_vector_base.h
13.8 kB
simd_vector_common.h
60.4 kB
simd_vector_complex_double.h
70.4 kB
simd_vector_complex_float.h
71.6 kB
simd_vector_complex_scalar.h
13.8 kB
simd_vector_double.h
33.5 kB
simd_vector_float.h
33.2 kB
simd_vector_int32.h
37.5 kB
simd_vector_int64.h
39.2 kB
simd_vector_scalar.h
6.8 kB
tensor
AbstractTensor.h
822 Bytes
AbstractTensorFunctions.h
16.2 kB
Aliasing.h
2.5 kB
BlockIndexing.h
26.2 kB
ForwardDeclare.h
3.7 kB
IndexRetriever.h
5.8 kB
InitializerListConstructors.h
5.1 kB
PODConverters.h
592 Bytes
Ranges.h
8.4 kB
ScalarIndexing.h
1.7 kB
SpecialisedConstructors.h
13.5 kB
Tensor.h
9.1 kB
TensorAssignment.h
12.1 kB
TensorEvaluator.h
1.4 kB
TensorFunctions.h
6.8 kB
TensorIO.h
5.4 kB
TensorInplaceOperators.h
1.9 kB
TensorMap.h
8.1 kB
TensorMethods.h
4.6 kB
TensorTraits.h
12.8 kB
tensor_algebra
abstract_contraction.h
9.3 kB
contraction.h
32.9 kB
contraction_single.h
4.1 kB
einsum.h
12.4 kB
einsum_explicit.h
18.5 kB
indicial.h
1.7 kB
innerproduct.h
5.2 kB
network_contraction.h
24.9 kB
network_contraction_no_opmin.h
103.6 kB
network_einsum.h
14.6 kB
outerproduct.h
4.9 kB
permutation.h
13.2 kB
permute.h
14.1 kB
strided_contraction.h
12.5 kB
util
extended_algorithms.h
2.5 kB
print.h
4.9 kB
timeit.h
14.8 kB
types.h
2.4 kB
util.h
734 Bytes
write.h
933 Bytes
LICENSE
1.1 kB
tsl
LICENSE
1.1 kB