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subroutine, public | grid_api::collocate_pgf_product (la_max, zeta, la_min, lb_max, zetb, lb_min, ra, rab, scale, pab, o1, o2, rsgrid, ga_gb_function, radius, use_subpatch, subpatch_pattern) |
| low level collocation of primitive gaussian functions More...
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subroutine, public | grid_api::integrate_pgf_product (la_max, zeta, la_min, lb_max, zetb, lb_min, ra, rab, rsgrid, hab, pab, o1, o2, radius, calculate_forces, force_a, force_b, compute_tau, use_virial, my_virial_a, my_virial_b, hdab, hadb, a_hdab, use_subpatch, subpatch_pattern) |
| low level function to compute matrix elements of primitive gaussian functions More...
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subroutine, public | grid_api::grid_create_basis_set (nset, nsgf, maxco, maxpgf, lmin, lmax, npgf, nsgf_set, first_sgf, sphi, zet, basis_set) |
| Allocates a basis set which can be passed to grid_create_task_list. More...
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subroutine, public | grid_api::grid_free_basis_set (basis_set) |
| Deallocates given basis set. More...
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subroutine, public | grid_api::grid_create_task_list (ntasks, natoms, nkinds, nblocks, block_offsets, atom_positions, atom_kinds, basis_sets, level_list, iatom_list, jatom_list, iset_list, jset_list, ipgf_list, jpgf_list, border_mask_list, block_num_list, radius_list, rab_list, rs_grids, task_list) |
| Allocates a task list which can be passed to grid_collocate_task_list. More...
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subroutine, public | grid_api::grid_free_task_list (task_list) |
| Deallocates given task list, basis_sets have to be freed separately. More...
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subroutine, public | grid_api::grid_collocate_task_list (task_list, ga_gb_function, pab_blocks, rs_grids) |
| Collocate all tasks of in given list onto given grids. More...
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subroutine, public | grid_api::grid_integrate_task_list (task_list, compute_tau, calculate_forces, calculate_virial, pab_blocks, rs_grids, hab_blocks, forces, virial) |
| Integrate all tasks of in given list from given grids. More...
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subroutine, public | grid_api::grid_library_init () |
| Initialize grid library. More...
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subroutine, public | grid_api::grid_library_finalize () |
| Finalize grid library. More...
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subroutine, public | grid_api::grid_library_set_config (backend, validate, apply_cutoff) |
| Configures the grid library. More...
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subroutine, public | grid_api::grid_library_print_stats (mpi_comm, output_unit) |
| Print grid library statistics. More...
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integer, parameter, public | grid_api::grid_func_ab = 100 |
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integer, parameter, public | grid_api::grid_func_dadb = 200 |
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integer, parameter, public | grid_api::grid_func_adbmdab_x = 301 |
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integer, parameter, public | grid_api::grid_func_adbmdab_y = 302 |
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integer, parameter, public | grid_api::grid_func_adbmdab_z = 303 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_xx = 411 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_xy = 412 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_xz = 413 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_yx = 421 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_yy = 422 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_yz = 423 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_zx = 431 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_zy = 432 |
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integer, parameter, public | grid_api::grid_func_ardbmdarb_zz = 433 |
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integer, parameter, public | grid_api::grid_func_dabpadb_x = 501 |
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integer, parameter, public | grid_api::grid_func_dabpadb_y = 502 |
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integer, parameter, public | grid_api::grid_func_dabpadb_z = 503 |
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integer, parameter, public | grid_api::grid_func_dx = 601 |
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integer, parameter, public | grid_api::grid_func_dy = 602 |
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integer, parameter, public | grid_api::grid_func_dz = 603 |
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integer, parameter, public | grid_api::grid_func_dxdy = 701 |
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integer, parameter, public | grid_api::grid_func_dydz = 702 |
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integer, parameter, public | grid_api::grid_func_dzdx = 703 |
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integer, parameter, public | grid_api::grid_func_dxdx = 801 |
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integer, parameter, public | grid_api::grid_func_dydy = 802 |
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integer, parameter, public | grid_api::grid_func_dzdz = 803 |
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integer, parameter, public | grid_api::grid_func_dab_x = 901 |
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integer, parameter, public | grid_api::grid_func_dab_y = 902 |
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integer, parameter, public | grid_api::grid_func_dab_z = 903 |
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integer, parameter, public | grid_api::grid_func_adb_x = 904 |
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integer, parameter, public | grid_api::grid_func_adb_y = 905 |
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integer, parameter, public | grid_api::grid_func_adb_z = 906 |
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integer, parameter, public | grid_api::grid_func_core_x = 1001 |
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integer, parameter, public | grid_api::grid_func_core_y = 1002 |
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integer, parameter, public | grid_api::grid_func_core_z = 1003 |
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integer, parameter, public | grid_api::grid_backend_auto = 10 |
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integer, parameter, public | grid_api::grid_backend_ref = 11 |
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integer, parameter, public | grid_api::grid_backend_cpu = 12 |
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integer, parameter, public | grid_api::grid_backend_dgemm = 13 |
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integer, parameter, public | grid_api::grid_backend_gpu = 14 |
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integer, parameter, public | grid_api::grid_backend_hip = 15 |
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