qmckl/share/qmckl/test_data/be2/basis.txt

rank_basis_nucleus_index 1
dims_basis_nucleus_index 0 2
rank_basis_nucleus_shell_num 1
dims_basis_nucleus_shell_num 0 2
rank_basis_shell_ang_mom 1
dims_basis_shell_ang_mom 0 12
rank_basis_shell_prim_num 1
dims_basis_shell_prim_num 0 12
rank_basis_shell_factor 1
dims_basis_shell_factor 0 12
rank_basis_shell_prim_index 1
dims_basis_shell_prim_index 0 12
rank_basis_exponent 1
dims_basis_exponent 0 50
rank_basis_coefficient 1
dims_basis_coefficient 0 50
rank_basis_prim_factor 1
dims_basis_prim_factor 0 50
basis_num_isSet 1 
basis_num 12 
basis_prim_num_isSet 1 
basis_prim_num 50 
len_basis_type 9
basis_type
Gaussian
basis_nucleus_index
0
6
basis_nucleus_shell_num
6
6
basis_shell_ang_mom
0
0
0
1
1
2
0
0
0
1
1
2
basis_shell_prim_num
9
9
1
4
1
1
9
9
1
4
1
1
basis_shell_factor
  9.9999971897081508e-01
  9.9999963111699008e-01
  1.0000000000000000e+00
  1.0000002163655846e+00
  1.0000000000000000e+00
  1.0000000000000002e+00
  9.9999971897081508e-01
  9.9999963111699008e-01
  1.0000000000000000e+00
  1.0000002163655846e+00
  1.0000000000000000e+00
  1.0000000000000002e+00
basis_shell_prim_index
0
9
18
19
23
24
25
34
43
44
48
49
basis_exponent
  2.9400000000000000e+03
  4.4119999999999999e+02
  1.0050000000000000e+02
  2.8430000000000000e+01
  9.1690000000000005e+00
  3.1960000000000002e+00
  1.1590000000000000e+00
  1.8110000000000001e-01
  5.8900000000000001e-02
  2.9400000000000000e+03
  4.4119999999999999e+02
  1.0050000000000000e+02
  2.8430000000000000e+01
  9.1690000000000005e+00
  3.1960000000000002e+00
  1.1590000000000000e+00
  1.8110000000000001e-01
  5.8900000000000001e-02
  5.8900000000000001e-02
  3.6190000000000002e+00
  7.1099999999999997e-01
  1.9510000000000000e-01
  6.0179999999999997e-02
  6.0179999999999997e-02
  2.3540000000000000e-01
  2.9400000000000000e+03
  4.4119999999999999e+02
  1.0050000000000000e+02
  2.8430000000000000e+01
  9.1690000000000005e+00
  3.1960000000000002e+00
  1.1590000000000000e+00
  1.8110000000000001e-01
  5.8900000000000001e-02
  2.9400000000000000e+03
  4.4119999999999999e+02
  1.0050000000000000e+02
  2.8430000000000000e+01
  9.1690000000000005e+00
  3.1960000000000002e+00
  1.1590000000000000e+00
  1.8110000000000001e-01
  5.8900000000000001e-02
  5.8900000000000001e-02
  3.6190000000000002e+00
  7.1099999999999997e-01
  1.9510000000000000e-01
  6.0179999999999997e-02
  6.0179999999999997e-02
  2.3540000000000000e-01
basis_coefficient
  6.8000000000000005e-04
  5.2360000000000002e-03
  2.6606000000000001e-02
  9.9992999999999999e-02
  2.6970200000000000e-01
  4.5146900000000001e-01
  2.9507400000000000e-01
  1.2586999999999999e-02
 -3.7559999999999998e-03
 -1.2300000000000001e-04
 -9.6599999999999995e-04
 -4.8310000000000002e-03
 -1.9314000000000001e-02
 -5.3280000000000001e-02
 -1.2072300000000000e-01
 -1.3343500000000000e-01
  5.3076699999999999e-01
  5.8011699999999999e-01
  1.0000000000000000e+00
  2.9111000000000001e-02
  1.6936499999999999e-01
  5.1345799999999997e-01
  4.7933799999999999e-01
  1.0000000000000000e+00
  1.0000000000000000e+00
  6.8000000000000005e-04
  5.2360000000000002e-03
  2.6606000000000001e-02
  9.9992999999999999e-02
  2.6970200000000000e-01
  4.5146900000000001e-01
  2.9507400000000000e-01
  1.2586999999999999e-02
 -3.7559999999999998e-03
 -1.2300000000000001e-04
 -9.6599999999999995e-04
 -4.8310000000000002e-03
 -1.9314000000000001e-02
 -5.3280000000000001e-02
 -1.2072300000000000e-01
 -1.3343500000000000e-01
  5.3076699999999999e-01
  5.8011699999999999e-01
  1.0000000000000000e+00
  2.9111000000000001e-02
  1.6936499999999999e-01
  5.1345799999999997e-01
  4.7933799999999999e-01
  1.0000000000000000e+00
  1.0000000000000000e+00
basis_prim_factor
  2.8455786257606746e+02
  6.8609889528700521e+01
  2.2622189630797177e+01
  8.7749113372175405e+00
  3.7553599626065184e+00
  1.7035903455455901e+00
  7.9610924849766440e-01
  1.9785586566953522e-01
  8.5211176837619682e-02
  2.8455786257606746e+02
  6.8609889528700521e+01
  2.2622189630797177e+01
  8.7749113372175405e+00
  3.7553599626065184e+00
  1.7035903455455901e+00
  7.9610924849766440e-01
  1.9785586566953522e-01
  8.5211176837619682e-02
  8.5211176837619682e-02
  7.1150149470514927e+00
  9.3063008649662049e-01
  1.8482540845270204e-01
  4.2486926670212505e-02
  4.2486926670212505e-02
  1.3093952423233909e-01
  2.8455786257606746e+02
  6.8609889528700521e+01
  2.2622189630797177e+01
  8.7749113372175405e+00
  3.7553599626065184e+00
  1.7035903455455901e+00
  7.9610924849766440e-01
  1.9785586566953522e-01
  8.5211176837619682e-02
  2.8455786257606746e+02
  6.8609889528700521e+01
  2.2622189630797177e+01
  8.7749113372175405e+00
  3.7553599626065184e+00
  1.7035903455455901e+00
  7.9610924849766440e-01
  1.9785586566953522e-01
  8.5211176837619682e-02
  8.5211176837619682e-02
  7.1150149470514927e+00
  9.3063008649662049e-01
  1.8482540845270204e-01
  4.2486926670212505e-02
  4.2486926670212505e-02
  1.3093952423233909e-01