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Anthony Scemama 2021-09-09 09:32:36 +02:00
parent e5806e676b
commit 007ae2f9a4
2 changed files with 92 additions and 15 deletions
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3
org/qmckl_ao.org
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@ -36,6 +36,9 @@ In this section we describe first how the basis set is stored in the
context, and then we present the kernels used to compute the values,
gradients and Laplacian of the atomic basis functions.
* TODO [0/1] Missing features :noexport:
- [ ] Error messages to tell what is missing when initializing
* Headers :noexport:
#+begin_src elisp :noexport :results none
(org-babel-lob-ingest "../tools/lib.org")

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org/qmckl_tests.org
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@ -556,21 +556,95 @@ double chbrclf_basis_shell_factor[chbrclf_shell_num] =
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
double chbrclf_basis_ao_factor[chbrclf_ao_num] =
{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
1., 1., 1.};
double chbrclf_basis_ao_factor[chbrclf_ao_num] = {
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.7320508075688772e+00, 1.7320508075688772e+00, 9.9999999999999978e-01,
1.7320508075688772e+00, 9.9999999999999978e-01, 1.0000000000000000e+00,
1.7320508075688772e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
1.7320508075688772e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
2.2360679774997894e+00, 2.2360679774997894e+00, 2.2360679774997898e+00,
3.8729833462074166e+00, 2.2360679774997894e+00, 1.0000000000000000e+00,
2.2360679774997898e+00, 2.2360679774997894e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00,
2.2360679774997894e+00, 3.8729833462074157e+00, 2.2360679774997894e+00,
1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000002e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.7320508075688774e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
1.7320508075688774e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000002e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688772e+00,
1.7320508075688772e+00, 1.0000000000000000e+00, 1.7320508075688772e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
2.2360679774997902e+00, 2.2360679774997902e+00, 3.8729833462074170e+00,
2.2360679774997902e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
2.2360679774997902e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
2.2360679774997902e+00, 2.2360679774997902e+00, 2.2360679774997902e+00,
3.8729833462074170e+00, 2.2360679774997902e+00, 1.0000000000000000e+00,
2.2360679774997902e+00, 2.2360679774997902e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00,
1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00,
1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
2.2360679774997902e+00, 3.8729833462074170e+00, 2.2360679774997898e+00,
9.9999999999999989e-01, 2.2360679774997902e+00, 2.2360679774997898e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997894e+00,
2.2360679774997894e+00, 2.2360679774997894e+00, 3.8729833462074175e+00,
2.2360679774997894e+00, 1.0000000000000000e+00, 2.2360679774997894e+00,
2.2360679774997894e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688772e+00, 1.7320508075688772e+00,
1.0000000000000000e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688776e+00, 1.7320508075688776e+00,
1.0000000000000000e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
2.2360679774997898e+00, 3.8729833462074170e+00, 2.2360679774997898e+00,
1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
2.2360679774997898e+00, 2.2360679774997902e+00, 3.8729833462074170e+00,
2.2360679774997898e+00, 1.0000000000000002e+00, 2.2360679774997902e+00,
2.2360679774997902e+00, 1.0000000000000000e+00};
int64_t chbrclf_basis_ao_shell[chbrclf_ao_num] =
{0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10,