grid_api.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	grid_api::grid_basis_set_type
type	grid_api::grid_task_list_type

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

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