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mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00

Removed JSON string in trexio.h

This commit is contained in:
Anthony Scemama 2023-10-25 13:45:44 +02:00
parent c1c44e7d56
commit 354d1cd1f2

View File

@ -26,248 +26,249 @@
#+NAME: trex_json #+NAME: trex_json
#+begin_src python :results drawer #+begin_src python :results drawer
res = "static const char* trexio_json = " res = "/* JSON configuration\n"
with open('../../trex.json','r') as f: with open('../../trex.json','r') as f:
for line in f: for line in f:
res += " \" " + line.rstrip().replace('"', '\\"') + "\\n\"\n" res += line.rstrip()+'\n'
res += ";\n" res += "*/"
return res return res
#+end_src #+end_src
#+RESULTS: trex_json #+RESULTS: trex_json
:results: :results:
" {\n" /* JSON configuration
" \n" {
" \"metadata\": {\n"
" \"code_num\" : [ \"dim\", [] ]\n" "metadata": {
" , \"code\" : [ \"str\", [ \"metadata.code_num\" ] ]\n" "code_num" : [ "dim", [] ]
" , \"author_num\" : [ \"dim\", [] ]\n" , "code" : [ "str", [ "metadata.code_num" ] ]
" , \"author\" : [ \"str\", [ \"metadata.author_num\" ] ]\n" , "author_num" : [ "dim", [] ]
" , \"package_version\" : [ \"str\", [] ]\n" , "author" : [ "str", [ "metadata.author_num" ] ]
" , \"description\" : [ \"str\", [] ]\n" , "package_version" : [ "str", [] ]
" , \"unsafe\" : [ \"int\", [] ]\n" , "description" : [ "str", [] ]
" } ,\n" , "unsafe" : [ "int", [] ]
" \n" } ,
" \"nucleus\": {\n"
" \"num\" : [ \"dim\" , [] ]\n" "nucleus": {
" , \"charge\" : [ \"float\", [ \"nucleus.num\" ] ]\n" "num" : [ "dim" , [] ]
" , \"coord\" : [ \"float\", [ \"nucleus.num\", \"3\" ] ]\n" , "charge" : [ "float", [ "nucleus.num" ] ]
" , \"label\" : [ \"str\" , [ \"nucleus.num\" ] ]\n" , "coord" : [ "float", [ "nucleus.num", "3" ] ]
" , \"point_group\" : [ \"str\" , [] ]\n" , "label" : [ "str" , [ "nucleus.num" ] ]
" , \"repulsion\" : [ \"float\", [] ]\n" , "point_group" : [ "str" , [] ]
" } ,\n" , "repulsion" : [ "float", [] ]
" \n" } ,
" \"cell\": {\n"
" \"a\" : [ \"float\", [ \"3\" ] ]\n" "cell": {
" , \"b\" : [ \"float\", [ \"3\" ] ]\n" "a" : [ "float", [ "3" ] ]
" , \"c\" : [ \"float\", [ \"3\" ] ]\n" , "b" : [ "float", [ "3" ] ]
" , \"G_a\" : [ \"float\", [ \"3\" ] ]\n" , "c" : [ "float", [ "3" ] ]
" , \"G_b\" : [ \"float\", [ \"3\" ] ]\n" , "G_a" : [ "float", [ "3" ] ]
" , \"G_c\" : [ \"float\", [ \"3\" ] ]\n" , "G_b" : [ "float", [ "3" ] ]
" , \"two_pi\" : [ \"int\" , [] ]\n" , "G_c" : [ "float", [ "3" ] ]
" } ,\n" , "two_pi" : [ "int" , [] ]
" \n" } ,
" \"pbc\": {\n"
" \"periodic\" : [ \"int\" , [] ]\n" "pbc": {
" , \"k_point\" : [ \"float\", [ \"3\" ] ]\n" "periodic" : [ "int" , [] ]
" } ,\n" , "k_point" : [ "float", [ "3" ] ]
" \n" } ,
" \"electron\": {\n"
" \"num\" : [ \"dim\", [] ]\n" "electron": {
" , \"up_num\" : [ \"int\", [] ]\n" "num" : [ "dim", [] ]
" , \"dn_num\" : [ \"int\", [] ]\n" , "up_num" : [ "int", [] ]
" } ,\n" , "dn_num" : [ "int", [] ]
" \n" } ,
" \"state\": {\n"
" \"num\" : [ \"dim\" , [] ]\n" "state": {
" , \"id\" : [ \"index\", [] ]\n" "num" : [ "dim" , [] ]
" , \"energy\" : [ \"float\", [] ]\n" , "id" : [ "index", [] ]
" , \"current_label\" : [ \"str\" , [] ]\n" , "energy" : [ "float", [] ]
" , \"label\" : [ \"str\" , [ \"state.num\" ] ]\n" , "current_label" : [ "str" , [] ]
" , \"file_name\" : [ \"str\" , [ \"state.num\" ] ]\n" , "label" : [ "str" , [ "state.num" ] ]
" } ,\n" , "file_name" : [ "str" , [ "state.num" ] ]
" \n" } ,
" \"basis\": {\n"
" \"type\" : [ \"str\" , [] ]\n" "basis": {
" , \"prim_num\" : [ \"dim\" , [] ]\n" "type" : [ "str" , [] ]
" , \"shell_num\" : [ \"dim\" , [] ]\n" , "prim_num" : [ "dim" , [] ]
" , \"nao_grid_num\" : [ \"dim\" , [] ]\n" , "shell_num" : [ "dim" , [] ]
" , \"interp_coeff_cnt\" : [ \"dim\" , [] ]\n" , "nao_grid_num" : [ "dim" , [] ]
" , \"nucleus_index\" : [ \"index\", [ \"basis.shell_num\" ] ]\n" , "interp_coeff_cnt" : [ "dim" , [] ]
" , \"shell_ang_mom\" : [ \"int\" , [ \"basis.shell_num\" ] ]\n" , "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
" , \"shell_factor\" : [ \"float\", [ \"basis.shell_num\" ] ]\n" , "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
" , \"r_power\" : [ \"int\" , [ \"basis.shell_num\" ] ]\n" , "shell_factor" : [ "float", [ "basis.shell_num" ] ]
" , \"nao_grid_start\" : [ \"index\", [ \"basis.shell_num\" ] ]\n" , "r_power" : [ "int" , [ "basis.shell_num" ] ]
" , \"nao_grid_size\" : [ \"dim\" , [ \"basis.shell_num\" ] ]\n" , "nao_grid_start" : [ "index", [ "basis.shell_num" ] ]
" , \"shell_index\" : [ \"index\", [ \"basis.prim_num\" ] ]\n" , "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ]
" , \"exponent\" : [ \"float\", [ \"basis.prim_num\" ] ]\n" , "shell_index" : [ "index", [ "basis.prim_num" ] ]
" , \"coefficient\" : [ \"float\", [ \"basis.prim_num\" ] ]\n" , "exponent" : [ "float", [ "basis.prim_num" ] ]
" , \"prim_factor\" : [ \"float\", [ \"basis.prim_num\" ] ]\n" , "coefficient" : [ "float", [ "basis.prim_num" ] ]
" , \"e_cut\" : [ \"float\", [] ]\n" , "prim_factor" : [ "float", [ "basis.prim_num" ] ]
" , \"nao_grid_radius\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n" , "e_cut" : [ "float", [] ]
" , \"nao_grid_phi\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n" , "nao_grid_radius" : [ "float", [ "basis.nao_grid_num" ] ]
" , \"nao_grid_grad\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n" , "nao_grid_phi" : [ "float", [ "basis.nao_grid_num" ] ]
" , \"nao_grid_lap\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n" , "nao_grid_grad" : [ "float", [ "basis.nao_grid_num" ] ]
" , \"interpolator_kind\" : [ \"str\" , [] ]\n" , "nao_grid_lap" : [ "float", [ "basis.nao_grid_num" ] ]
" , \"interpolator_phi\" : [ \"float\", [ \"basis.nao_grid_num\", \"basis.interp_coeff_cnt\" ] ]\n" , "interpolator_kind" : [ "str" , [] ]
" , \"interpolator_grad\" : [ \"float\", [ \"basis.nao_grid_num\", \"basis.interp_coeff_cnt\" ] ]\n" , "interpolator_phi" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
" , \"interpolator_lap\" : [ \"float\", [ \"basis.nao_grid_num\", \"basis.interp_coeff_cnt\" ] ]\n" , "interpolator_grad" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
" } ,\n" , "interpolator_lap" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
" \n" } ,
" \"ecp\": {\n"
" \"max_ang_mom_plus_1\" : [ \"int\" , [ \"nucleus.num\" ] ]\n" "ecp": {
" , \"z_core\" : [ \"int\" , [ \"nucleus.num\" ] ]\n" "max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
" , \"num\" : [ \"dim\" , [] ]\n" , "z_core" : [ "int" , [ "nucleus.num" ] ]
" , \"ang_mom\" : [ \"int\" , [ \"ecp.num\" ] ]\n" , "num" : [ "dim" , [] ]
" , \"nucleus_index\" : [ \"index\", [ \"ecp.num\" ] ]\n" , "ang_mom" : [ "int" , [ "ecp.num" ] ]
" , \"exponent\" : [ \"float\", [ \"ecp.num\" ] ]\n" , "nucleus_index" : [ "index", [ "ecp.num" ] ]
" , \"coefficient\" : [ \"float\", [ \"ecp.num\" ] ]\n" , "exponent" : [ "float", [ "ecp.num" ] ]
" , \"power\" : [ \"int\" , [ \"ecp.num\" ] ]\n" , "coefficient" : [ "float", [ "ecp.num" ] ]
" } ,\n" , "power" : [ "int" , [ "ecp.num" ] ]
" \n" } ,
" \"grid\": {\n"
" \"description\" : [ \"str\" , [] ]\n" "grid": {
" , \"rad_precision\" : [ \"float\", [] ]\n" "description" : [ "str" , [] ]
" , \"num\" : [ \"dim\" , [] ]\n" , "rad_precision" : [ "float", [] ]
" , \"max_ang_num\" : [ \"int\" , [] ]\n" , "num" : [ "dim" , [] ]
" , \"min_ang_num\" : [ \"int\" , [] ]\n" , "max_ang_num" : [ "int" , [] ]
" , \"coord\" : [ \"float\", [ \"grid.num\" ] ]\n" , "min_ang_num" : [ "int" , [] ]
" , \"weight\" : [ \"float\", [ \"grid.num\" ] ]\n" , "coord" : [ "float", [ "grid.num" ] ]
" , \"ang_num\" : [ \"dim\" , [] ]\n" , "weight" : [ "float", [ "grid.num" ] ]
" , \"ang_coord\" : [ \"float\", [ \"grid.ang_num\" ] ]\n" , "ang_num" : [ "dim" , [] ]
" , \"ang_weight\" : [ \"float\", [ \"grid.ang_num\" ] ]\n" , "ang_coord" : [ "float", [ "grid.ang_num" ] ]
" , \"rad_num\" : [ \"dim\" , [] ]\n" , "ang_weight" : [ "float", [ "grid.ang_num" ] ]
" , \"rad_coord\" : [ \"float\", [ \"grid.rad_num\" ] ]\n" , "rad_num" : [ "dim" , [] ]
" , \"rad_weight\" : [ \"float\", [ \"grid.rad_num\" ] ]\n" , "rad_coord" : [ "float", [ "grid.rad_num" ] ]
" } ,\n" , "rad_weight" : [ "float", [ "grid.rad_num" ] ]
" \n" } ,
" \"ao\": {\n"
" \"cartesian\" : [ \"int\" , [] ]\n" "ao": {
" , \"num\" : [ \"dim\" , [] ]\n" "cartesian" : [ "int" , [] ]
" , \"shell\" : [ \"index\", [ \"ao.num\" ] ]\n" , "num" : [ "dim" , [] ]
" , \"normalization\" : [ \"float\", [ \"ao.num\" ] ]\n" , "shell" : [ "index", [ "ao.num" ] ]
" } ,\n" , "normalization" : [ "float", [ "ao.num" ] ]
" \n" } ,
" \"ao_1e_int\": {\n"
" \"overlap\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" "ao_1e_int": {
" , \"kinetic\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" "overlap" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"potential_n_e\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"ecp\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"core_hamiltonian\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "ecp" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"overlap_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"kinetic_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "overlap_im" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"potential_n_e_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "kinetic_im" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"ecp_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "potential_n_e_im" : [ "float", [ "ao.num", "ao.num" ] ]
" , \"core_hamiltonian_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n" , "ecp_im" : [ "float", [ "ao.num", "ao.num" ] ]
" } ,\n" , "core_hamiltonian_im" : [ "float", [ "ao.num", "ao.num" ] ]
" \n" } ,
" \"ao_2e_int\": {\n"
" \"eri\" : [ \"float sparse\", [ \"ao.num\", \"ao.num\", \"ao.num\", \"ao.num\" ] ]\n" "ao_2e_int": {
" , \"eri_lr\" : [ \"float sparse\", [ \"ao.num\", \"ao.num\", \"ao.num\", \"ao.num\" ] ]\n" "eri" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
" , \"eri_cholesky_num\" : [ \"dim\" , [] ]\n" , "eri_lr" : [ "float sparse", [ "ao.num", "ao.num", "ao.num", "ao.num" ] ]
" , \"eri_cholesky\" : [ \"float sparse\", [ \"ao_2e_int.eri_cholesky_num\", \"ao.num\", \"ao.num\" ] ]\n" , "eri_cholesky_num" : [ "dim" , [] ]
" , \"eri_lr_cholesky_num\" : [ \"dim\" , [] ]\n" , "eri_cholesky" : [ "float sparse", [ "ao_2e_int.eri_cholesky_num", "ao.num", "ao.num" ] ]
" , \"eri_lr_cholesky\" : [ \"float sparse\", [ \"ao_2e_int.eri_lr_cholesky_num\", \"ao.num\", \"ao.num\" ] ]\n" , "eri_lr_cholesky_num" : [ "dim" , [] ]
" } ,\n" , "eri_lr_cholesky" : [ "float sparse", [ "ao_2e_int.eri_lr_cholesky_num", "ao.num", "ao.num" ] ]
" \n" } ,
" \"mo\": {\n"
" \"type\" : [ \"str\" , [] ]\n" "mo": {
" , \"num\" : [ \"dim\" , [] ]\n" "type" : [ "str" , [] ]
" , \"coefficient\" : [ \"float\", [ \"mo.num\", \"ao.num\" ] ]\n" , "num" : [ "dim" , [] ]
" , \"coefficient_im\" : [ \"float\", [ \"mo.num\", \"ao.num\" ] ]\n" , "coefficient" : [ "float", [ "mo.num", "ao.num" ] ]
" , \"class\" : [ \"str\" , [ \"mo.num\" ] ]\n" , "coefficient_im" : [ "float", [ "mo.num", "ao.num" ] ]
" , \"symmetry\" : [ \"str\" , [ \"mo.num\" ] ]\n" , "class" : [ "str" , [ "mo.num" ] ]
" , \"occupation\" : [ \"float\", [ \"mo.num\" ] ]\n" , "symmetry" : [ "str" , [ "mo.num" ] ]
" , \"energy\" : [ \"float\", [ \"mo.num\" ] ]\n" , "occupation" : [ "float", [ "mo.num" ] ]
" , \"spin\" : [ \"int\" , [ \"mo.num\" ] ]\n" , "energy" : [ "float", [ "mo.num" ] ]
" } ,\n" , "spin" : [ "int" , [ "mo.num" ] ]
" \n" } ,
" \"mo_1e_int\": {\n"
" \"overlap\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" "mo_1e_int": {
" , \"kinetic\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" "overlap" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"potential_n_e\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"ecp\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"core_hamiltonian\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"overlap_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"kinetic_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "overlap_im" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"potential_n_e_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "kinetic_im" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"ecp_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "potential_n_e_im" : [ "float", [ "mo.num", "mo.num" ] ]
" , \"core_hamiltonian_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n" , "ecp_im" : [ "float", [ "mo.num", "mo.num" ] ]
" } ,\n" , "core_hamiltonian_im" : [ "float", [ "mo.num", "mo.num" ] ]
" \n" } ,
" \"mo_2e_int\": {\n"
" \"eri\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" "mo_2e_int": {
" , \"eri_lr\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" "eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"eri_cholesky_num\" : [ \"dim\" , [] ]\n" , "eri_lr" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"eri_cholesky\" : [ \"float sparse\", [ \"mo_2e_int.eri_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n" , "eri_cholesky_num" : [ "dim" , [] ]
" , \"eri_lr_cholesky_num\" : [ \"dim\" , [] ]\n" , "eri_cholesky" : [ "float sparse", [ "mo_2e_int.eri_cholesky_num", "mo.num", "mo.num" ] ]
" , \"eri_lr_cholesky\" : [ \"float sparse\", [ \"mo_2e_int.eri_lr_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n" , "eri_lr_cholesky_num" : [ "dim" , [] ]
" } ,\n" , "eri_lr_cholesky" : [ "float sparse", [ "mo_2e_int.eri_lr_cholesky_num", "mo.num", "mo.num" ] ]
" \n" } ,
" \"determinant\": {\n"
" \"num\" : [ \"dim readonly\" , [] ]\n" "determinant": {
" , \"list\" : [ \"int special\" , [ \"determinant.num\" ] ]\n" "num" : [ "dim readonly" , [] ]
" , \"coefficient\" : [ \"float buffered\", [ \"determinant.num\" ] ]\n" , "list" : [ "int special" , [ "determinant.num" ] ]
" } ,\n" , "coefficient" : [ "float buffered", [ "determinant.num" ] ]
" \n" } ,
" \"csf\": {\n"
" \"num\" : [ \"dim readonly\" , [] ]\n" "csf": {
" , \"coefficient\" : [ \"float buffered\", [ \"csf.num\" ] ]\n" "num" : [ "dim readonly" , [] ]
" , \"det_coefficient\" : [ \"float sparse\" , [ \"csf.num\", \"determinant.num\" ] ]\n" , "coefficient" : [ "float buffered", [ "csf.num" ] ]
" } ,\n" , "det_coefficient" : [ "float sparse" , [ "csf.num", "determinant.num" ] ]
" \n" } ,
" \"amplitude\": {\n"
" \"single\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\" ] ]\n" "amplitude": {
" , \"single_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\" ] ]\n" "single" : [ "float sparse", [ "mo.num", "mo.num" ] ]
" , \"double\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "single_exp" : [ "float sparse", [ "mo.num", "mo.num" ] ]
" , \"double_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "double" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"triple\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "double_exp" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"triple_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "triple" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"quadruple\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "triple_exp" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"quadruple_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "quadruple" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" } ,\n" , "quadruple_exp" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" \n" } ,
" \"rdm\": {\n"
" \"1e\" : [ \"float\" , [ \"mo.num\", \"mo.num\" ] ]\n" "rdm": {
" , \"1e_up\" : [ \"float\" , [ \"mo.num\", \"mo.num\" ] ]\n" "1e" : [ "float" , [ "mo.num", "mo.num" ] ]
" , \"1e_dn\" : [ \"float\" , [ \"mo.num\", \"mo.num\" ] ]\n" , "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
" , \"2e\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
" , \"2e_upup\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"2e_dndn\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"2e_updn\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"2e_cholesky_num\" : [ \"dim\" , [] ]\n" , "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
" , \"2e_cholesky\" : [ \"float sparse\", [ \"rdm.2e_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e_cholesky_num" : [ "dim" , [] ]
" , \"2e_upup_cholesky_num\" : [ \"dim\" , [] ]\n" , "2e_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
" , \"2e_upup_cholesky\" : [ \"float sparse\", [ \"rdm.2e_upup_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e_upup_cholesky_num" : [ "dim" , [] ]
" , \"2e_dndn_cholesky_num\" : [ \"dim\" , [] ]\n" , "2e_upup_cholesky" : [ "float sparse", [ "rdm.2e_upup_cholesky_num", "mo.num", "mo.num" ] ]
" , \"2e_dndn_cholesky\" : [ \"float sparse\", [ \"rdm.2e_dndn_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e_dndn_cholesky_num" : [ "dim" , [] ]
" , \"2e_updn_cholesky_num\" : [ \"dim\" , [] ]\n" , "2e_dndn_cholesky" : [ "float sparse", [ "rdm.2e_dndn_cholesky_num", "mo.num", "mo.num" ] ]
" , \"2e_updn_cholesky\" : [ \"float sparse\", [ \"rdm.2e_updn_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n" , "2e_updn_cholesky_num" : [ "dim" , [] ]
" } ,\n" , "2e_updn_cholesky" : [ "float sparse", [ "rdm.2e_updn_cholesky_num", "mo.num", "mo.num" ] ]
" \n" } ,
" \"jastrow\": {\n"
" \"type\" : [ \"str\" , [] ]\n" "jastrow": {
" , \"en_num\" : [ \"dim\" , [] ]\n" "type" : [ "str" , [] ]
" , \"ee_num\" : [ \"dim\" , [] ]\n" , "en_num" : [ "dim" , [] ]
" , \"een_num\" : [ \"dim\" , [] ]\n" , "ee_num" : [ "dim" , [] ]
" , \"en\" : [ \"float\" , [ \"jastrow.en_num\" ] ]\n" , "een_num" : [ "dim" , [] ]
" , \"ee\" : [ \"float\" , [ \"jastrow.ee_num\" ] ]\n" , "en" : [ "float" , [ "jastrow.en_num" ] ]
" , \"een\" : [ \"float\" , [ \"jastrow.een_num\" ] ]\n" , "ee" : [ "float" , [ "jastrow.ee_num" ] ]
" , \"en_nucleus\" : [ \"index\" , [ \"jastrow.en_num\" ] ]\n" , "een" : [ "float" , [ "jastrow.een_num" ] ]
" , \"een_nucleus\" : [ \"index\" , [ \"jastrow.een_num\" ] ]\n" , "en_nucleus" : [ "index" , [ "jastrow.en_num" ] ]
" , \"ee_scaling\" : [ \"float\" , [] ]\n" , "een_nucleus" : [ "index" , [ "jastrow.een_num" ] ]
" , \"en_scaling\" : [ \"float\" , [ \"nucleus.num\" ] ]\n" , "ee_scaling" : [ "float" , [] ]
" } ,\n" , "en_scaling" : [ "float" , [ "nucleus.num" ] ]
" \n" } ,
" \"qmc\": {\n"
" \"num\" : [ \"dim\" , [] ]\n" "qmc": {
" , \"point\" : [ \"float\", [ \"qmc.num\", \"electron.num\", \"3\" ] ]\n" "num" : [ "dim" , [] ]
" , \"psi\" : [ \"float\", [ \"qmc.num\" ] ]\n" , "point" : [ "float", [ "qmc.num", "electron.num", "3" ] ]
" , \"e_loc\" : [ \"float\", [ \"qmc.num\" ] ]\n" , "psi" : [ "float", [ "qmc.num" ] ]
" }\n" , "e_loc" : [ "float", [ "qmc.num" ] ]
" \n" }
" }\n"
; }
*/
:end: :end: