(git:0de0cc2)
grid_api.F File Reference

Go to the source code of this file.

Modules

module  grid_api
 Fortran API for the grid package, which is written in C.
 

Functions/Subroutines

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...
 
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...
 
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...
 
subroutine, public grid_api::grid_free_basis_set (basis_set)
 Deallocates given basis set. More...
 
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...
 
subroutine, public grid_api::grid_free_task_list (task_list)
 Deallocates given task list, basis_sets have to be freed separately. More...
 
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...
 
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...
 
subroutine, public grid_api::grid_library_init ()
 Initialize grid library. More...
 
subroutine, public grid_api::grid_library_finalize ()
 Finalize grid library. More...
 
subroutine, public grid_api::grid_library_set_config (backend, validate, apply_cutoff)
 Configures the grid library. More...
 
subroutine, public grid_api::grid_library_print_stats (mpi_comm, output_unit)
 Print grid library statistics. More...
 

Variables

integer, parameter, public grid_api::grid_func_ab = 100
 
integer, parameter, public grid_api::grid_func_dadb = 200
 
integer, parameter, public grid_api::grid_func_adbmdab_x = 301
 
integer, parameter, public grid_api::grid_func_adbmdab_y = 302
 
integer, parameter, public grid_api::grid_func_adbmdab_z = 303
 
integer, parameter, public grid_api::grid_func_ardbmdarb_xx = 411
 
integer, parameter, public grid_api::grid_func_ardbmdarb_xy = 412
 
integer, parameter, public grid_api::grid_func_ardbmdarb_xz = 413
 
integer, parameter, public grid_api::grid_func_ardbmdarb_yx = 421
 
integer, parameter, public grid_api::grid_func_ardbmdarb_yy = 422
 
integer, parameter, public grid_api::grid_func_ardbmdarb_yz = 423
 
integer, parameter, public grid_api::grid_func_ardbmdarb_zx = 431
 
integer, parameter, public grid_api::grid_func_ardbmdarb_zy = 432
 
integer, parameter, public grid_api::grid_func_ardbmdarb_zz = 433
 
integer, parameter, public grid_api::grid_func_dabpadb_x = 501
 
integer, parameter, public grid_api::grid_func_dabpadb_y = 502
 
integer, parameter, public grid_api::grid_func_dabpadb_z = 503
 
integer, parameter, public grid_api::grid_func_dx = 601
 
integer, parameter, public grid_api::grid_func_dy = 602
 
integer, parameter, public grid_api::grid_func_dz = 603
 
integer, parameter, public grid_api::grid_func_dxdy = 701
 
integer, parameter, public grid_api::grid_func_dydz = 702
 
integer, parameter, public grid_api::grid_func_dzdx = 703
 
integer, parameter, public grid_api::grid_func_dxdx = 801
 
integer, parameter, public grid_api::grid_func_dydy = 802
 
integer, parameter, public grid_api::grid_func_dzdz = 803
 
integer, parameter, public grid_api::grid_func_dab_x = 901
 
integer, parameter, public grid_api::grid_func_dab_y = 902
 
integer, parameter, public grid_api::grid_func_dab_z = 903
 
integer, parameter, public grid_api::grid_func_adb_x = 904
 
integer, parameter, public grid_api::grid_func_adb_y = 905
 
integer, parameter, public grid_api::grid_func_adb_z = 906
 
integer, parameter, public grid_api::grid_func_core_x = 1001
 
integer, parameter, public grid_api::grid_func_core_y = 1002
 
integer, parameter, public grid_api::grid_func_core_z = 1003
 
integer, parameter, public grid_api::grid_backend_auto = 10
 
integer, parameter, public grid_api::grid_backend_ref = 11
 
integer, parameter, public grid_api::grid_backend_cpu = 12
 
integer, parameter, public grid_api::grid_backend_dgemm = 13
 
integer, parameter, public grid_api::grid_backend_gpu = 14
 
integer, parameter, public grid_api::grid_backend_hip = 15