From 161844111290393e6b159dd275864b42b8c9a3af Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 24 May 2021 15:45:30 +0200 Subject: [PATCH] Fixed JSON --- trex.json | 8 +++--- trex.org | 76 +++++++++++++++++++++++++++---------------------------- 2 files changed, 42 insertions(+), 42 deletions(-) diff --git a/trex.json b/trex.json index 82f5232..9323b85 100644 --- a/trex.json +++ b/trex.json @@ -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": { diff --git a/trex.org b/trex.org index 0b81ed9..27a7406 100644 --- a/trex.org +++ b/trex.org @@ -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: