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Detect error in JSON.org
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parent
32a44df569
commit
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70
trex.json
70
trex.json
@ -1,11 +1,11 @@
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{
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"metadata": {
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"code_num" : [ "int", [] ]
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, "code " : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "int", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "description" : [ "str", [] ]
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"code_num" : [ "int", [] ]
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, "code " : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "int", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "description" : [ "str", [] ]
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} ,
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"electron": {
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@ -22,18 +22,18 @@
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} ,
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"ecp": {
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"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "float", [ "nucleus.num" ] ]
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, "local_n" : [ "int" , [ "nucleus.num" ] ]
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, "local_num_n_max" : [ "int" , [] ]
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, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
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, "non_local_num_n_max" : [ "int" , [] ]
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, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
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, "z_core" : [ "float", [ "nucleus.num" ] ]
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, "local_n" : [ "int" , [ "nucleus.num" ] ]
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, "local_num_n_max" : [ "int" , [] ]
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, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
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, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
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, "non_local_num_n_max" : [ "int" , [] ]
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, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
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} ,
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"basis": {
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@ -50,33 +50,33 @@
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} ,
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"ao": {
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"num" : [ "int" , [] ]
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, "cartesian" : [ "int" , [] ]
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, "shell" : [ "int" , [] ]
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, "normalization" : [ "float", [] ]
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"num" : [ "int" , [] ]
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, "cartesian" : [ "int" , [] ]
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, "shell" : [ "int" , [] ]
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, "normalization" : [ "float", [] ]
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} ,
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"ao_1e_int": {
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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} ,
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"ao_2e_int": {
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"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
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} ,
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"mo": {
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"type" : [ "str" , [] ]
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, "num" : [ "int" , [] ]
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, "coef" : [ "float", [ "ao.num", "mo.num" ] ]
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, "class" : [ "str" , [ "mo.num" ] ]
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, "symmetry" : [ "str" , [ "mo.num" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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"type" : [ "str" , [] ]
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, "num" : [ "int" , [] ]
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, "coefficient" : [ "float", [ "mo.num", "ao.num" ] ]
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, "class" : [ "str" , [ "mo.num" ] ]
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, "symmetry" : [ "str" , [ "mo.num" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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} ,
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"mo_1e_int": {
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65
trex.org
65
trex.org
@ -186,10 +186,10 @@ written in C.
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#+NAME: basis
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| ~type~ | ~str~ | | Type of basis set: "Gaussian" or "Slater" |
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| ~shell_num~ | ~int~ | | Total Number of shells |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of the shell |
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| ~shell_center~ | ~int~ | ~(basis.shell_num)~ | Nucleus on which the shell is centered |
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| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | Angular momentum ~0:S, 1:P, 2:D, ...~ |
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| ~shell_prim_num~ | ~int~ | ~(basis.shell_num)~ | Number of primitives in the shell |
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| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of the shell |
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| ~prim_index~ | ~int~ | ~(basis.shell_num)~ | Index of the first primitive in the complete list |
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| ~prim_num~ | ~int~ | | Total number of primitives |
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| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives |
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@ -262,24 +262,27 @@ written in C.
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#+NAME: ao
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| ~cartesian~ | ~int~ | | ~1~: true, ~0~: false |
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| ~num~ | ~int~ | | Total number of atomic orbitals |
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| ~shell~ | ~int~ | ~ao.num~ | basis set shell for each AO |
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| ~normalization~ | ~float~ | ~ao.num~ | Normalization factors |
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| ~shell~ | ~int~ | ~(ao.num)~ | basis set shell for each AO |
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| ~normalization~ | ~float~ | ~(ao.num)~ | Normalization factors |
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#+CALL: json(data=ao, title="ao")
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#+RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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"ao": {
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"num" : [ "int" , [] ]
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, "cartesian" : [ "int" , [] ]
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, "shell" : [ "int" , [] ]
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, "normalization" : [ "float", [] ]
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} ,
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"ao": {
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"cartesian" : [ "int" , [] ]
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, "num" : [ "int" , [] ]
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, "shell" : [ "int" , [ "ao.num" ] ]
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, "normalization" : [ "float", [ "ao.num" ] ]
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} ,
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#+end_src
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:end:
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** One-electron integrals
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:PROPERTIES:
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:CUSTOM_ID: ao_one_e
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:END:
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- \[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}}
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\sum_{i=1}^{N_\text{elec}} \frac{-Z_A }{\vert \mathbf{R}_A -
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@ -318,6 +321,9 @@ written in C.
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:end:
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** Two-electron integrals
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:PROPERTIES:
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:CUSTOM_ID: ao_two_e
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:END:
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The two-electron integrals for a two-electron operator $\hat{O}$ are
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\[ \langle p q \vert \hat{O} \vert r s \rangle \] in physicists
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@ -353,12 +359,12 @@ written in C.
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* Molecular orbitals
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#+NAME: mo
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| ~type~ | ~str~ | | String identify the set of MOs |
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| ~num~ | ~int~ | | Number of MOs |
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| ~coef~ | ~float~ | ~(ao.num, mo.num)~ | MO coefficients |
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| ~class~ | ~str~ | ~(mo.num)~ | Core, Inactive, Active, Virtual, Deleted |
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| ~symmetry~ | ~str~ | ~(mo.num)~ | Symmetry in the point group |
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| ~occupation~ | ~float~ | ~(mo.num)~ | Occupation number |
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| ~type~ | ~str~ | | String identify the set of MOs |
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| ~num~ | ~int~ | | Number of MOs |
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| ~coefficient~ | ~float~ | ~(ao.num, mo.num)~ | MO coefficients |
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| ~class~ | ~str~ | ~(mo.num)~ | Core, Inactive, Active, Virtual, Deleted |
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| ~symmetry~ | ~str~ | ~(mo.num)~ | Symmetry in the point group |
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| ~occupation~ | ~float~ | ~(mo.num)~ | Occupation number |
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#+CALL: json(data=mo, title="mo")
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@ -366,21 +372,21 @@ written in C.
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:results:
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#+begin_src python :tangle trex.json
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"mo": {
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"type" : [ "str" , [] ]
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, "num" : [ "int" , [] ]
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, "coef" : [ "float", [ "ao.num", "mo.num" ] ]
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, "class" : [ "str" , [ "mo.num" ] ]
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, "symmetry" : [ "str" , [ "mo.num" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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"type" : [ "str" , [] ]
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, "num" : [ "int" , [] ]
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, "coefficient" : [ "float", [ "mo.num", "ao.num" ] ]
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, "class" : [ "str" , [ "mo.num" ] ]
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, "symmetry" : [ "str" , [ "mo.num" ] ]
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, "occupation" : [ "float", [ "mo.num" ] ]
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} ,
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#+end_src
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:end:
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** One-electron integrals
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The operators as the same as those defined in the AO one-electron
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integrals section. Here, the integrals are given in the basis of
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molecular orbitals.
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The operators as the same as those defined in the
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[[ao_one_e][AO one-electron integrals section]]. Here, the integrals are given in
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the basis of molecular orbitals.
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#+NAME: mo_1e_int
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| ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ |
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@ -408,9 +414,9 @@ written in C.
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** Two-electron integrals
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The operators as the same as those defined in the AO two-electron
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integrals section. Here, the integrals are given in the basis of
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molecular orbitals.
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The operators as the same as those defined in the
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[[ao_two_e][AO two-electron integrals section]]. Here, the integrals are given in
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the basis of molecular orbitals.
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#+NAME: mo_2e_int
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| ~eri~ | ~float sparse~ | ~(mo.num, mo.num, mo.num, mo.num)~ | Electron repulsion integrals |
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@ -487,7 +493,10 @@ for line in data:
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dims.reverse()
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dims = "[ " + ", ".join(dims) + " ]"
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else:
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dims = "[]"
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if dims.strip() != "":
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dims = "ERROR"
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else:
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dims = "[]"
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buffer = fmt % (indent, name, typ.ljust(f2), dims.ljust(f3))
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indent = " , "
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print(buffer)
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