mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-11-03 12:43:55 +01:00
Removed JSON string in trexio.h
This commit is contained in:
parent
c1c44e7d56
commit
354d1cd1f2
@ -26,248 +26,249 @@
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#+NAME: trex_json
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#+begin_src python :results drawer
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res = "static const char* trexio_json = "
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res = "/* JSON configuration\n"
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with open('../../trex.json','r') as f:
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for line in f:
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res += " \" " + line.rstrip().replace('"', '\\"') + "\\n\"\n"
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res += ";\n"
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res += line.rstrip()+'\n'
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res += "*/"
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return res
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#+end_src
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#+RESULTS: trex_json
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:results:
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" {\n"
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" \n"
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" \"metadata\": {\n"
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" \"code_num\" : [ \"dim\", [] ]\n"
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" , \"code\" : [ \"str\", [ \"metadata.code_num\" ] ]\n"
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" , \"author_num\" : [ \"dim\", [] ]\n"
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" , \"author\" : [ \"str\", [ \"metadata.author_num\" ] ]\n"
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" , \"package_version\" : [ \"str\", [] ]\n"
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" , \"description\" : [ \"str\", [] ]\n"
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" , \"unsafe\" : [ \"int\", [] ]\n"
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" } ,\n"
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" \n"
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" \"nucleus\": {\n"
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" \"num\" : [ \"dim\" , [] ]\n"
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" , \"charge\" : [ \"float\", [ \"nucleus.num\" ] ]\n"
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" , \"coord\" : [ \"float\", [ \"nucleus.num\", \"3\" ] ]\n"
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" , \"label\" : [ \"str\" , [ \"nucleus.num\" ] ]\n"
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" , \"point_group\" : [ \"str\" , [] ]\n"
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" , \"repulsion\" : [ \"float\", [] ]\n"
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" } ,\n"
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" \n"
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" \"cell\": {\n"
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" \"a\" : [ \"float\", [ \"3\" ] ]\n"
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" , \"b\" : [ \"float\", [ \"3\" ] ]\n"
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" , \"c\" : [ \"float\", [ \"3\" ] ]\n"
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" , \"G_a\" : [ \"float\", [ \"3\" ] ]\n"
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" , \"G_b\" : [ \"float\", [ \"3\" ] ]\n"
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" , \"G_c\" : [ \"float\", [ \"3\" ] ]\n"
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" , \"two_pi\" : [ \"int\" , [] ]\n"
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" } ,\n"
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" \n"
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" \"pbc\": {\n"
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" \"periodic\" : [ \"int\" , [] ]\n"
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" , \"k_point\" : [ \"float\", [ \"3\" ] ]\n"
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" } ,\n"
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" \n"
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" \"electron\": {\n"
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" \"num\" : [ \"dim\", [] ]\n"
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" , \"up_num\" : [ \"int\", [] ]\n"
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" , \"dn_num\" : [ \"int\", [] ]\n"
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" } ,\n"
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" \n"
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" \"state\": {\n"
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" \"num\" : [ \"dim\" , [] ]\n"
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" , \"id\" : [ \"index\", [] ]\n"
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" , \"energy\" : [ \"float\", [] ]\n"
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" , \"current_label\" : [ \"str\" , [] ]\n"
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" , \"label\" : [ \"str\" , [ \"state.num\" ] ]\n"
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" , \"file_name\" : [ \"str\" , [ \"state.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"basis\": {\n"
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" \"type\" : [ \"str\" , [] ]\n"
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" , \"prim_num\" : [ \"dim\" , [] ]\n"
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" , \"shell_num\" : [ \"dim\" , [] ]\n"
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" , \"nao_grid_num\" : [ \"dim\" , [] ]\n"
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" , \"interp_coeff_cnt\" : [ \"dim\" , [] ]\n"
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" , \"nucleus_index\" : [ \"index\", [ \"basis.shell_num\" ] ]\n"
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" , \"shell_ang_mom\" : [ \"int\" , [ \"basis.shell_num\" ] ]\n"
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" , \"shell_factor\" : [ \"float\", [ \"basis.shell_num\" ] ]\n"
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" , \"r_power\" : [ \"int\" , [ \"basis.shell_num\" ] ]\n"
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" , \"nao_grid_start\" : [ \"index\", [ \"basis.shell_num\" ] ]\n"
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" , \"nao_grid_size\" : [ \"dim\" , [ \"basis.shell_num\" ] ]\n"
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" , \"shell_index\" : [ \"index\", [ \"basis.prim_num\" ] ]\n"
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" , \"exponent\" : [ \"float\", [ \"basis.prim_num\" ] ]\n"
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" , \"coefficient\" : [ \"float\", [ \"basis.prim_num\" ] ]\n"
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" , \"prim_factor\" : [ \"float\", [ \"basis.prim_num\" ] ]\n"
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" , \"e_cut\" : [ \"float\", [] ]\n"
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" , \"nao_grid_radius\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n"
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" , \"nao_grid_phi\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n"
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" , \"nao_grid_grad\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n"
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" , \"nao_grid_lap\" : [ \"float\", [ \"basis.nao_grid_num\" ] ]\n"
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" , \"interpolator_kind\" : [ \"str\" , [] ]\n"
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" , \"interpolator_phi\" : [ \"float\", [ \"basis.nao_grid_num\", \"basis.interp_coeff_cnt\" ] ]\n"
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" , \"interpolator_grad\" : [ \"float\", [ \"basis.nao_grid_num\", \"basis.interp_coeff_cnt\" ] ]\n"
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" , \"interpolator_lap\" : [ \"float\", [ \"basis.nao_grid_num\", \"basis.interp_coeff_cnt\" ] ]\n"
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" } ,\n"
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" \n"
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" \"ecp\": {\n"
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" \"max_ang_mom_plus_1\" : [ \"int\" , [ \"nucleus.num\" ] ]\n"
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" , \"z_core\" : [ \"int\" , [ \"nucleus.num\" ] ]\n"
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" , \"num\" : [ \"dim\" , [] ]\n"
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" , \"ang_mom\" : [ \"int\" , [ \"ecp.num\" ] ]\n"
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" , \"nucleus_index\" : [ \"index\", [ \"ecp.num\" ] ]\n"
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" , \"exponent\" : [ \"float\", [ \"ecp.num\" ] ]\n"
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" , \"coefficient\" : [ \"float\", [ \"ecp.num\" ] ]\n"
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" , \"power\" : [ \"int\" , [ \"ecp.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"grid\": {\n"
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" \"description\" : [ \"str\" , [] ]\n"
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" , \"rad_precision\" : [ \"float\", [] ]\n"
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" , \"num\" : [ \"dim\" , [] ]\n"
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" , \"max_ang_num\" : [ \"int\" , [] ]\n"
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" , \"min_ang_num\" : [ \"int\" , [] ]\n"
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" , \"coord\" : [ \"float\", [ \"grid.num\" ] ]\n"
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" , \"weight\" : [ \"float\", [ \"grid.num\" ] ]\n"
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" , \"ang_num\" : [ \"dim\" , [] ]\n"
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" , \"ang_coord\" : [ \"float\", [ \"grid.ang_num\" ] ]\n"
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" , \"ang_weight\" : [ \"float\", [ \"grid.ang_num\" ] ]\n"
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" , \"rad_num\" : [ \"dim\" , [] ]\n"
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" , \"rad_coord\" : [ \"float\", [ \"grid.rad_num\" ] ]\n"
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" , \"rad_weight\" : [ \"float\", [ \"grid.rad_num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"ao\": {\n"
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" \"cartesian\" : [ \"int\" , [] ]\n"
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" , \"num\" : [ \"dim\" , [] ]\n"
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" , \"shell\" : [ \"index\", [ \"ao.num\" ] ]\n"
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" , \"normalization\" : [ \"float\", [ \"ao.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"ao_1e_int\": {\n"
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" \"overlap\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"kinetic\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"potential_n_e\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"ecp\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"core_hamiltonian\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"overlap_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"kinetic_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"potential_n_e_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"ecp_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" , \"core_hamiltonian_im\" : [ \"float\", [ \"ao.num\", \"ao.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"ao_2e_int\": {\n"
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" \"eri\" : [ \"float sparse\", [ \"ao.num\", \"ao.num\", \"ao.num\", \"ao.num\" ] ]\n"
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" , \"eri_lr\" : [ \"float sparse\", [ \"ao.num\", \"ao.num\", \"ao.num\", \"ao.num\" ] ]\n"
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" , \"eri_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"eri_cholesky\" : [ \"float sparse\", [ \"ao_2e_int.eri_cholesky_num\", \"ao.num\", \"ao.num\" ] ]\n"
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" , \"eri_lr_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"eri_lr_cholesky\" : [ \"float sparse\", [ \"ao_2e_int.eri_lr_cholesky_num\", \"ao.num\", \"ao.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"mo\": {\n"
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" \"type\" : [ \"str\" , [] ]\n"
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" , \"num\" : [ \"dim\" , [] ]\n"
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" , \"coefficient\" : [ \"float\", [ \"mo.num\", \"ao.num\" ] ]\n"
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" , \"coefficient_im\" : [ \"float\", [ \"mo.num\", \"ao.num\" ] ]\n"
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" , \"class\" : [ \"str\" , [ \"mo.num\" ] ]\n"
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" , \"symmetry\" : [ \"str\" , [ \"mo.num\" ] ]\n"
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" , \"occupation\" : [ \"float\", [ \"mo.num\" ] ]\n"
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" , \"energy\" : [ \"float\", [ \"mo.num\" ] ]\n"
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" , \"spin\" : [ \"int\" , [ \"mo.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"mo_1e_int\": {\n"
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" \"overlap\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"kinetic\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"potential_n_e\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"ecp\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"core_hamiltonian\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"overlap_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"kinetic_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"potential_n_e_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"ecp_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"core_hamiltonian_im\" : [ \"float\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"mo_2e_int\": {\n"
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" \"eri\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"eri_lr\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"eri_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"eri_cholesky\" : [ \"float sparse\", [ \"mo_2e_int.eri_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"eri_lr_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"eri_lr_cholesky\" : [ \"float sparse\", [ \"mo_2e_int.eri_lr_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"determinant\": {\n"
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" \"num\" : [ \"dim readonly\" , [] ]\n"
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" , \"list\" : [ \"int special\" , [ \"determinant.num\" ] ]\n"
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" , \"coefficient\" : [ \"float buffered\", [ \"determinant.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"csf\": {\n"
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" \"num\" : [ \"dim readonly\" , [] ]\n"
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" , \"coefficient\" : [ \"float buffered\", [ \"csf.num\" ] ]\n"
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" , \"det_coefficient\" : [ \"float sparse\" , [ \"csf.num\", \"determinant.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"amplitude\": {\n"
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" \"single\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"single_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"double\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"double_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"triple\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"triple_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"quadruple\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"quadruple_exp\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"rdm\": {\n"
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" \"1e\" : [ \"float\" , [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"1e_up\" : [ \"float\" , [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"1e_dn\" : [ \"float\" , [ \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_upup\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_dndn\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_updn\" : [ \"float sparse\", [ \"mo.num\", \"mo.num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"2e_cholesky\" : [ \"float sparse\", [ \"rdm.2e_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_upup_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"2e_upup_cholesky\" : [ \"float sparse\", [ \"rdm.2e_upup_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_dndn_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"2e_dndn_cholesky\" : [ \"float sparse\", [ \"rdm.2e_dndn_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n"
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" , \"2e_updn_cholesky_num\" : [ \"dim\" , [] ]\n"
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" , \"2e_updn_cholesky\" : [ \"float sparse\", [ \"rdm.2e_updn_cholesky_num\", \"mo.num\", \"mo.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"jastrow\": {\n"
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" \"type\" : [ \"str\" , [] ]\n"
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" , \"en_num\" : [ \"dim\" , [] ]\n"
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" , \"ee_num\" : [ \"dim\" , [] ]\n"
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" , \"een_num\" : [ \"dim\" , [] ]\n"
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" , \"en\" : [ \"float\" , [ \"jastrow.en_num\" ] ]\n"
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" , \"ee\" : [ \"float\" , [ \"jastrow.ee_num\" ] ]\n"
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" , \"een\" : [ \"float\" , [ \"jastrow.een_num\" ] ]\n"
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" , \"en_nucleus\" : [ \"index\" , [ \"jastrow.en_num\" ] ]\n"
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" , \"een_nucleus\" : [ \"index\" , [ \"jastrow.een_num\" ] ]\n"
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" , \"ee_scaling\" : [ \"float\" , [] ]\n"
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" , \"en_scaling\" : [ \"float\" , [ \"nucleus.num\" ] ]\n"
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" } ,\n"
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" \n"
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" \"qmc\": {\n"
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" \"num\" : [ \"dim\" , [] ]\n"
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" , \"point\" : [ \"float\", [ \"qmc.num\", \"electron.num\", \"3\" ] ]\n"
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" , \"psi\" : [ \"float\", [ \"qmc.num\" ] ]\n"
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" , \"e_loc\" : [ \"float\", [ \"qmc.num\" ] ]\n"
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" }\n"
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" \n"
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" }\n"
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;
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/* JSON configuration
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{
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"metadata": {
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"code_num" : [ "dim", [] ]
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, "code" : [ "str", [ "metadata.code_num" ] ]
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, "author_num" : [ "dim", [] ]
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, "author" : [ "str", [ "metadata.author_num" ] ]
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, "package_version" : [ "str", [] ]
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, "description" : [ "str", [] ]
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, "unsafe" : [ "int", [] ]
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} ,
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"nucleus": {
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"num" : [ "dim" , [] ]
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, "charge" : [ "float", [ "nucleus.num" ] ]
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, "coord" : [ "float", [ "nucleus.num", "3" ] ]
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, "label" : [ "str" , [ "nucleus.num" ] ]
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, "point_group" : [ "str" , [] ]
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, "repulsion" : [ "float", [] ]
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} ,
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"cell": {
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"a" : [ "float", [ "3" ] ]
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, "b" : [ "float", [ "3" ] ]
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, "c" : [ "float", [ "3" ] ]
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, "G_a" : [ "float", [ "3" ] ]
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, "G_b" : [ "float", [ "3" ] ]
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, "G_c" : [ "float", [ "3" ] ]
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, "two_pi" : [ "int" , [] ]
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} ,
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"pbc": {
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"periodic" : [ "int" , [] ]
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, "k_point" : [ "float", [ "3" ] ]
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} ,
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"electron": {
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"num" : [ "dim", [] ]
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, "up_num" : [ "int", [] ]
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, "dn_num" : [ "int", [] ]
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} ,
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"state": {
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"num" : [ "dim" , [] ]
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, "id" : [ "index", [] ]
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, "energy" : [ "float", [] ]
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, "current_label" : [ "str" , [] ]
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, "label" : [ "str" , [ "state.num" ] ]
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, "file_name" : [ "str" , [ "state.num" ] ]
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} ,
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"basis": {
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"type" : [ "str" , [] ]
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, "prim_num" : [ "dim" , [] ]
|
||||
, "shell_num" : [ "dim" , [] ]
|
||||
, "nao_grid_num" : [ "dim" , [] ]
|
||||
, "interp_coeff_cnt" : [ "dim" , [] ]
|
||||
, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
|
||||
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
|
||||
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
|
||||
, "r_power" : [ "int" , [ "basis.shell_num" ] ]
|
||||
, "nao_grid_start" : [ "index", [ "basis.shell_num" ] ]
|
||||
, "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ]
|
||||
, "shell_index" : [ "index", [ "basis.prim_num" ] ]
|
||||
, "exponent" : [ "float", [ "basis.prim_num" ] ]
|
||||
, "coefficient" : [ "float", [ "basis.prim_num" ] ]
|
||||
, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
|
||||
, "e_cut" : [ "float", [] ]
|
||||
, "nao_grid_radius" : [ "float", [ "basis.nao_grid_num" ] ]
|
||||
, "nao_grid_phi" : [ "float", [ "basis.nao_grid_num" ] ]
|
||||
, "nao_grid_grad" : [ "float", [ "basis.nao_grid_num" ] ]
|
||||
, "nao_grid_lap" : [ "float", [ "basis.nao_grid_num" ] ]
|
||||
, "interpolator_kind" : [ "str" , [] ]
|
||||
, "interpolator_phi" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
|
||||
, "interpolator_grad" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
|
||||
, "interpolator_lap" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
|
||||
} ,
|
||||
|
||||
"ecp": {
|
||||
"max_ang_mom_plus_1" : [ "int" , [ "nucleus.num" ] ]
|
||||
, "z_core" : [ "int" , [ "nucleus.num" ] ]
|
||||
, "num" : [ "dim" , [] ]
|
||||
, "ang_mom" : [ "int" , [ "ecp.num" ] ]
|
||||
, "nucleus_index" : [ "index", [ "ecp.num" ] ]
|
||||
, "exponent" : [ "float", [ "ecp.num" ] ]
|
||||
, "coefficient" : [ "float", [ "ecp.num" ] ]
|
||||
, "power" : [ "int" , [ "ecp.num" ] ]
|
||||
} ,
|
||||
|
||||
"grid": {
|
||||
"description" : [ "str" , [] ]
|
||||
, "rad_precision" : [ "float", [] ]
|
||||
, "num" : [ "dim" , [] ]
|
||||
, "max_ang_num" : [ "int" , [] ]
|
||||
, "min_ang_num" : [ "int" , [] ]
|
||||
, "coord" : [ "float", [ "grid.num" ] ]
|
||||
, "weight" : [ "float", [ "grid.num" ] ]
|
||||
, "ang_num" : [ "dim" , [] ]
|
||||
, "ang_coord" : [ "float", [ "grid.ang_num" ] ]
|
||||
, "ang_weight" : [ "float", [ "grid.ang_num" ] ]
|
||||
, "rad_num" : [ "dim" , [] ]
|
||||
, "rad_coord" : [ "float", [ "grid.rad_num" ] ]
|
||||
, "rad_weight" : [ "float", [ "grid.rad_num" ] ]
|
||||
} ,
|
||||
|
||||
"ao": {
|
||||
"cartesian" : [ "int" , [] ]
|
||||
, "num" : [ "dim" , [] ]
|
||||
, "shell" : [ "index", [ "ao.num" ] ]
|
||||
, "normalization" : [ "float", [ "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" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "overlap_im" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "kinetic_im" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "potential_n_e_im" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "ecp_im" : [ "float", [ "ao.num", "ao.num" ] ]
|
||||
, "core_hamiltonian_im" : [ "float", [ "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" ] ]
|
||||
, "eri_cholesky_num" : [ "dim" , [] ]
|
||||
, "eri_cholesky" : [ "float sparse", [ "ao_2e_int.eri_cholesky_num", "ao.num", "ao.num" ] ]
|
||||
, "eri_lr_cholesky_num" : [ "dim" , [] ]
|
||||
, "eri_lr_cholesky" : [ "float sparse", [ "ao_2e_int.eri_lr_cholesky_num", "ao.num", "ao.num" ] ]
|
||||
} ,
|
||||
|
||||
"mo": {
|
||||
"type" : [ "str" , [] ]
|
||||
, "num" : [ "dim" , [] ]
|
||||
, "coefficient" : [ "float", [ "mo.num", "ao.num" ] ]
|
||||
, "coefficient_im" : [ "float", [ "mo.num", "ao.num" ] ]
|
||||
, "class" : [ "str" , [ "mo.num" ] ]
|
||||
, "symmetry" : [ "str" , [ "mo.num" ] ]
|
||||
, "occupation" : [ "float", [ "mo.num" ] ]
|
||||
, "energy" : [ "float", [ "mo.num" ] ]
|
||||
, "spin" : [ "int" , [ "mo.num" ] ]
|
||||
} ,
|
||||
|
||||
"mo_1e_int": {
|
||||
"overlap" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "overlap_im" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "kinetic_im" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "potential_n_e_im" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "ecp_im" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
, "core_hamiltonian_im" : [ "float", [ "mo.num", "mo.num" ] ]
|
||||
} ,
|
||||
|
||||
"mo_2e_int": {
|
||||
"eri" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "eri_lr" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "eri_cholesky_num" : [ "dim" , [] ]
|
||||
, "eri_cholesky" : [ "float sparse", [ "mo_2e_int.eri_cholesky_num", "mo.num", "mo.num" ] ]
|
||||
, "eri_lr_cholesky_num" : [ "dim" , [] ]
|
||||
, "eri_lr_cholesky" : [ "float sparse", [ "mo_2e_int.eri_lr_cholesky_num", "mo.num", "mo.num" ] ]
|
||||
} ,
|
||||
|
||||
"determinant": {
|
||||
"num" : [ "dim readonly" , [] ]
|
||||
, "list" : [ "int special" , [ "determinant.num" ] ]
|
||||
, "coefficient" : [ "float buffered", [ "determinant.num" ] ]
|
||||
} ,
|
||||
|
||||
"csf": {
|
||||
"num" : [ "dim readonly" , [] ]
|
||||
, "coefficient" : [ "float buffered", [ "csf.num" ] ]
|
||||
, "det_coefficient" : [ "float sparse" , [ "csf.num", "determinant.num" ] ]
|
||||
} ,
|
||||
|
||||
"amplitude": {
|
||||
"single" : [ "float sparse", [ "mo.num", "mo.num" ] ]
|
||||
, "single_exp" : [ "float sparse", [ "mo.num", "mo.num" ] ]
|
||||
, "double" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "double_exp" : [ "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" ] ]
|
||||
, "triple_exp" : [ "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" ] ]
|
||||
, "quadruple_exp" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
} ,
|
||||
|
||||
"rdm": {
|
||||
"1e" : [ "float" , [ "mo.num", "mo.num" ] ]
|
||||
, "1e_up" : [ "float" , [ "mo.num", "mo.num" ] ]
|
||||
, "1e_dn" : [ "float" , [ "mo.num", "mo.num" ] ]
|
||||
, "2e" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "2e_upup" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "2e_dndn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "2e_updn" : [ "float sparse", [ "mo.num", "mo.num", "mo.num", "mo.num" ] ]
|
||||
, "2e_cholesky_num" : [ "dim" , [] ]
|
||||
, "2e_cholesky" : [ "float sparse", [ "rdm.2e_cholesky_num", "mo.num", "mo.num" ] ]
|
||||
, "2e_upup_cholesky_num" : [ "dim" , [] ]
|
||||
, "2e_upup_cholesky" : [ "float sparse", [ "rdm.2e_upup_cholesky_num", "mo.num", "mo.num" ] ]
|
||||
, "2e_dndn_cholesky_num" : [ "dim" , [] ]
|
||||
, "2e_dndn_cholesky" : [ "float sparse", [ "rdm.2e_dndn_cholesky_num", "mo.num", "mo.num" ] ]
|
||||
, "2e_updn_cholesky_num" : [ "dim" , [] ]
|
||||
, "2e_updn_cholesky" : [ "float sparse", [ "rdm.2e_updn_cholesky_num", "mo.num", "mo.num" ] ]
|
||||
} ,
|
||||
|
||||
"jastrow": {
|
||||
"type" : [ "str" , [] ]
|
||||
, "en_num" : [ "dim" , [] ]
|
||||
, "ee_num" : [ "dim" , [] ]
|
||||
, "een_num" : [ "dim" , [] ]
|
||||
, "en" : [ "float" , [ "jastrow.en_num" ] ]
|
||||
, "ee" : [ "float" , [ "jastrow.ee_num" ] ]
|
||||
, "een" : [ "float" , [ "jastrow.een_num" ] ]
|
||||
, "en_nucleus" : [ "index" , [ "jastrow.en_num" ] ]
|
||||
, "een_nucleus" : [ "index" , [ "jastrow.een_num" ] ]
|
||||
, "ee_scaling" : [ "float" , [] ]
|
||||
, "en_scaling" : [ "float" , [ "nucleus.num" ] ]
|
||||
} ,
|
||||
|
||||
"qmc": {
|
||||
"num" : [ "dim" , [] ]
|
||||
, "point" : [ "float", [ "qmc.num", "electron.num", "3" ] ]
|
||||
, "psi" : [ "float", [ "qmc.num" ] ]
|
||||
, "e_loc" : [ "float", [ "qmc.num" ] ]
|
||||
}
|
||||
|
||||
}
|
||||
*/
|
||||
:end:
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user