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https://github.com/TREX-CoE/trexio.git
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Fixed JSON
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parent
c5779f17f9
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1618441112
@ -50,10 +50,10 @@
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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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"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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"ao_1e_int": {
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76
trex.org
76
trex.org
@ -30,13 +30,13 @@ written in C.
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#+RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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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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} ,
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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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} ,
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#+end_src
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:end:
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@ -46,8 +46,8 @@ written in C.
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the number of \uparrow and \downarrow electrons is fixed.
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#+NAME:electron
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| ~up_num~ | ~int~ | Number of \uparrow-spin electrons |
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| ~dn_num~ | ~int~ | Number of \downarrow-spin electrons |
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| ~up_num~ | ~int~ | | Number of \uparrow-spin electrons |
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| ~dn_num~ | ~int~ | | Number of \downarrow-spin electrons |
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#+CALL: json(data=electron, title="electron")
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#+RESULTS:
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@ -138,20 +138,20 @@ written in C.
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#+RESULTS:
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:results:
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#+begin_src python :tangle trex.json
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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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} ,
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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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} ,
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#+end_src
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:end:
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@ -203,10 +203,10 @@ written in C.
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"basis": {
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"type" : [ "str" , [] ]
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, "shell_num" : [ "int" , [] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "shell_center" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ]
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, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
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, "prim_index" : [ "int" , [ "basis.shell_num" ] ]
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, "prim_num" : [ "int" , [] ]
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, "exponent" : [ "float", [ "basis.prim_num" ] ]
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@ -260,8 +260,8 @@ written in C.
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introduced here should be $\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}$.
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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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| ~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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@ -309,14 +309,14 @@ written in C.
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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_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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} ,
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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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} ,
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#+end_src
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:end:
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@ -349,10 +349,10 @@ written in C.
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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_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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} ,
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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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} ,
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#+end_src
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:end:
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