TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-08-24 22:21:43 +02:00
Code Issues Projects Releases Wiki Activity

Fixed JSON

Browse Source
This commit is contained in:
Anthony Scemama 2021-05-24 15:45:30 +02:00
parent c5779f17f9
commit 1618441112
2 changed files with 42 additions and 42 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
trex.json
View File

@ -50,10 +50,10 @@
} ,
"ao": {
"num" : [ "int" , [] ]
, "cartesian" : [ "int" , [] ]
, "shell" : [ "int" , [] ]
, "normalization" : [ "float", [] ]
"cartesian" : [ "int" , [] ]
, "num" : [ "int" , [] ]
, "shell" : [ "int" , [ "ao.num" ] ]
, "normalization" : [ "float", [ "ao.num" ] ]
} ,
"ao_1e_int": {

76
trex.org
View File

@ -30,13 +30,13 @@ written in C.
#+RESULTS:
:results:
#+begin_src python :tangle trex.json
"metadata": {
"code_num" : [ "int", [] ]
, "code " : [ "str", [ "metadata.code_num" ] ]
, "author_num" : [ "int", [] ]
, "author" : [ "str", [ "metadata.author_num" ] ]
, "description" : [ "str", [] ]
} ,
"metadata": {
"code_num" : [ "int", [] ]
, "code" : [ "str", [ "metadata.code_num" ] ]
, "author_num" : [ "int", [] ]
, "author" : [ "str", [ "metadata.author_num" ] ]
, "description" : [ "str", [] ]
} ,
#+end_src
:end:
@ -46,8 +46,8 @@ written in C.
the number of \uparrow and \downarrow electrons is fixed.
#+NAME:electron
| ~up_num~ | ~int~ | Number of \uparrow-spin electrons |
| ~dn_num~ | ~int~ | Number of \downarrow-spin electrons |
| ~up_num~ | ~int~ | | Number of \uparrow-spin electrons |
| ~dn_num~ | ~int~ | | Number of \downarrow-spin electrons |
#+CALL: json(data=electron, title="electron")
#+RESULTS:
@ -138,20 +138,20 @@ written in C.
#+RESULTS:
:results:
#+begin_src python :tangle trex.json
"ecp": {
"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "float", [ "nucleus.num" ] ]
, "local_n" : [ "int" , [ "nucleus.num" ] ]
, "local_num_n_max" : [ "int" , [] ]
, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
, "non_local_num_n_max" : [ "int" , [] ]
, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
} ,
"ecp": {
"lmax_plus_1" : [ "int" , [ "nucleus.num" ] ]
, "z_core" : [ "float", [ "nucleus.num" ] ]
, "local_n" : [ "int" , [ "nucleus.num" ] ]
, "local_num_n_max" : [ "int" , [] ]
, "local_exponent" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_coef" : [ "float", [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "local_power" : [ "int" , [ "nucleus.num", "ecp.local_num_n_max" ] ]
, "non_local_n" : [ "int" , [ "nucleus.num" ] ]
, "non_local_num_n_max" : [ "int" , [] ]
, "non_local_exponent" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_coef" : [ "float", [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
, "non_local_power" : [ "int" , [ "nucleus.num", "ecp.non_local_num_n_max" ] ]
} ,
#+end_src
:end:
@ -203,10 +203,10 @@ written in C.
"basis": {
"type" : [ "str" , [] ]
, "shell_num" : [ "int" , [] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "shell_center" : [ "int" , [ "basis.shell_num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "prim_index" : [ "int" , [ "basis.shell_num" ] ]
, "prim_num" : [ "int" , [] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ]
@ -260,8 +260,8 @@ written in C.
introduced here should be $\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}$.
#+NAME: ao
| ~cartesian~ | ~int~ | | ~1~: true, ~0~: false |
| ~num~ | ~int~ | | Total number of atomic orbitals |
| ~cartesian~ | ~int~ | | ~1~: true, ~0~: false |
| ~num~ | ~int~ | | Total number of atomic orbitals |
| ~shell~ | ~int~ | ~(ao.num)~ | basis set shell for each AO |
| ~normalization~ | ~float~ | ~(ao.num)~ | Normalization factors |
@ -309,14 +309,14 @@ written in C.
#+RESULTS:
:results:
#+begin_src python :tangle trex.json
"ao_1e_int": {
"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
} ,
"ao_1e_int": {
"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
} ,
#+end_src
:end:
@ -349,10 +349,10 @@ written in C.
#+RESULTS:
:results:
#+begin_src python :tangle trex.json
"ao_2e_int": {
"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
} ,
"ao_2e_int": {
"eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
, "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
} ,
#+end_src
:end: