From 0c978979fcf781893e59c174cfe8d40455fa55c7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 27 Aug 2021 13:57:19 +0200 Subject: [PATCH] Update CHBrClF test --- org/qmckl_tests.org | 104 +++++++++++++++++++++++++++++++++++++------- 1 file changed, 89 insertions(+), 15 deletions(-) diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 61f3151..4b2e47b 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -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,