Updated example files

org/qmckl_tests.org

@@ -60040,7 +60040,6 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
 
 #+END_src
 
-
 * N2
 
   This test is mainly for the Jastrow factor and was supplied by

share/qmckl/test_data/be2/basis.txt

@@ -1,34 +1,37 @@
 rank_basis_nucleus_index 1
-dims_basis_nucleus_index 0 2
+dims_basis_nucleus_index 0 12
-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
+rank_basis_shell_index 1
-dims_basis_shell_prim_index 0 12
+dims_basis_shell_index 0 50
 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 
+basis_shell_num_isSet 1 
+basis_shell_num 12 
 len_basis_type 9
 basis_type
 Gaussian
 basis_nucleus_index
 0
-6
+0
-basis_nucleus_shell_num
+0
-6
+0
-6
+0
+0
+1
+1
+1
+1
+1
+1
 basis_shell_ang_mom
 0
 0
@@ -42,19 +45,6 @@ basis_shell_ang_mom
 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
@@ -68,19 +58,57 @@ basis_shell_factor
   1.0000002163655846e+00
   1.0000000000000000e+00
   1.0000000000000002e+00
-basis_shell_prim_index
+basis_shell_index
 0
+0
+0
+0
+0
+0
+0
+0
+0
+1
+1
+1
+1
+1
+1
+1
+1
+1
+2
+3
+3
+3
+3
+4
+5
+6
+6
+6
+6
+6
+6
+6
+6
+6
+7
+7
+7
+7
+7
+7
+7
+7
+7
+8
 9
-18
+9
-19
+9
-23
+9
-24
+10
-25
+11
-34
-43
-44
-48
-49
 basis_exponent
   2.9400000000000000e+03
   4.4119999999999999e+02

share/qmckl/test_data/be2/metadata.txt

@@ -4,7 +4,7 @@ metadata_code_num_isSet 0
 metadata_author_num_isSet 0 
 len_metadata_package_version 6
 metadata_package_version
-1.1.0
+2.0.0
 len_metadata_description 0
 metadata_description
 metadata_code

share/qmckl/test_data/be2/nucleus.txt

@@ -7,6 +7,8 @@ rank_nucleus_label 1
 dims_nucleus_label 0 2
 nucleus_num_isSet 1 
 nucleus_num 2 
+nucleus_repulsion_isSet 1 
+nucleus_repulsion   3.4507806369169232e+00 
 len_nucleus_point_group 0
 nucleus_point_group
 nucleus_charge

share/qmckl/test_data/chbrclf/basis.txt

@@ -1,40 +1,97 @@
 rank_basis_nucleus_index 1
-dims_basis_nucleus_index 0 5
+dims_basis_nucleus_index 0 72
-rank_basis_nucleus_shell_num 1
-dims_basis_nucleus_shell_num 0 5
 rank_basis_shell_ang_mom 1
 dims_basis_shell_ang_mom 0 72
-rank_basis_shell_prim_num 1
-dims_basis_shell_prim_num 0 72
 rank_basis_shell_factor 1
 dims_basis_shell_factor 0 72
-rank_basis_shell_prim_index 1
+rank_basis_shell_index 1
-dims_basis_shell_prim_index 0 72
+dims_basis_shell_index 0 297
 rank_basis_exponent 1
 dims_basis_exponent 0 297
 rank_basis_coefficient 1
 dims_basis_coefficient 0 297
 rank_basis_prim_factor 1
 dims_basis_prim_factor 0 297
-basis_num_isSet 1 
-basis_num 72 
 basis_prim_num_isSet 1 
 basis_prim_num 297 
+basis_shell_num_isSet 1 
+basis_shell_num 72 
 len_basis_type 9
 basis_type
 Gaussian
 basis_nucleus_index
 0
-14
+0
-23
+0
-37
+0
-53
+0
-basis_nucleus_shell_num
+0
-14
+0
-9
+0
-14
+0
-16
+0
-19
+0
+0
+0
+0
+1
+1
+1
+1
+1
+1
+1
+1
+1
+2
+2
+2
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+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+3
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+3
+3
+3
+3
+3
+3
+3
+3
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
+4
 basis_shell_ang_mom
 0
 0
@@ -108,79 +165,6 @@ basis_shell_ang_mom
 2
 3
 3
-basis_shell_prim_num
-10
-10
-1
-1
-1
-5
-1
-1
-1
-1
-1
-1
-1
-1
-5
-1
-1
-1
-1
-1
-1
-1
-1
-10
-10
-1
-1
-1
-5
-1
-1
-1
-1
-1
-1
-1
-1
-15
-15
-15
-1
-1
-1
-9
-9
-1
-1
-1
-1
-1
-1
-1
-1
-20
-20
-20
-20
-1
-1
-1
-13
-13
-13
-1
-1
-1
-8
-1
-1
-1
-1
-1
 basis_shell_factor
   9.9999973955019195e-01
   9.9999948164842034e-01
@@ -254,13 +238,83 @@ basis_shell_factor
   1.0000000000000002e+00
   1.0000000000000002e+00
   1.0000000000000002e+00
-basis_shell_prim_index
+basis_shell_index
 0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+1
+1
+1
+1
+1
+1
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+28
 28
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@@ -270,63 +324,218 @@ basis_shell_prim_index
 34
 35
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+37
+37
+37
+37
+37
+37
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+37
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 69
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-72
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 basis_exponent
   8.2360000000000000e+03
   1.2350000000000000e+03

share/qmckl/test_data/chbrclf/metadata.txt

@@ -4,7 +4,7 @@ metadata_code_num_isSet 0
 metadata_author_num_isSet 0 
 len_metadata_package_version 6
 metadata_package_version
-0.3.0
+2.0.0
 len_metadata_description 0
 metadata_description
 metadata_code

share/qmckl/test_data/chbrclf/nucleus.txt

@@ -7,6 +7,8 @@ rank_nucleus_label 1
 dims_nucleus_label 0 5
 nucleus_num_isSet 1 
 nucleus_num 5 
+nucleus_repulsion_isSet 1 
+nucleus_repulsion   3.1823098794361579e+02 
 len_nucleus_point_group 0
 nucleus_point_group
 nucleus_charge