grid_api Module Reference

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

Functions/Subroutines
subroutine, public	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	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_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_free_basis_set (basis_set)
	Deallocates given basis set. More...
subroutine, public	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_free_task_list (task_list)
	Deallocates given task list, basis_sets have to be freed separately. More...
subroutine, public	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_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_library_init ()
	Initialize grid library. More...
subroutine, public	grid_library_finalize ()
	Finalize grid library. More...
subroutine, public	grid_library_set_config (backend, validate, apply_cutoff)
	Configures the grid library. More...
subroutine, public	grid_library_print_stats (mpi_comm, output_unit)
	Print grid library statistics. More...

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

Detailed Description

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

Author

Ole Schuett

Function/Subroutine Documentation

collocate_pgf_product()

subroutine, public grid_api::collocate_pgf_product	(	integer, intent(in)	la_max,
		real(kind=dp), intent(in)	zeta,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		real(kind=dp), intent(in)	zetb,
		integer, intent(in)	lb_min,
		real(kind=dp), dimension(3), intent(in), target	ra,
		real(kind=dp), dimension(3), intent(in), target	rab,
		real(kind=dp), intent(in)	scale,
		real(kind=dp), dimension(:, :), pointer	pab,
		integer, intent(in)	o1,
		integer, intent(in)	o2,
		type(realspace_grid_type)	rsgrid,
		integer, intent(in)	ga_gb_function,
		real(kind=dp), intent(in)	radius,
		logical, optional	use_subpatch,
		integer, intent(in), optional	subpatch_pattern
	)

low level collocation of primitive gaussian functions

Parameters

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	...

Author

Ole Schuett

Definition at line 113 of file grid_api.F.

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integrate_pgf_product()

subroutine, public grid_api::integrate_pgf_product	(	integer, intent(in)	la_max,
		real(kind=dp), intent(in)	zeta,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		real(kind=dp), intent(in)	zetb,
		integer, intent(in)	lb_min,
		real(kind=dp), dimension(3), intent(in), target	ra,
		real(kind=dp), dimension(3), intent(in), target	rab,
		type(realspace_grid_type), intent(in)	rsgrid,
		real(kind=dp), dimension(:, :), pointer	hab,
		real(kind=dp), dimension(:, :), optional, pointer	pab,
		integer, intent(in)	o1,
		integer, intent(in)	o2,
		real(kind=dp), intent(in)	radius,
		logical, intent(in)	calculate_forces,
		real(kind=dp), dimension(3), intent(inout), optional	force_a,
		real(kind=dp), dimension(3), intent(inout), optional	force_b,
		logical, intent(in), optional	compute_tau,
		logical, intent(in), optional	use_virial,
		real(kind=dp), dimension(3, 3), optional	my_virial_a,
		real(kind=dp), dimension(3, 3), optional	my_virial_b,
		real(kind=dp), dimension(:, :, :), optional, pointer	hdab,
		real(kind=dp), dimension(:, :, :), optional, pointer	hadb,
		real(kind=dp), dimension(:, :, :, :), optional, pointer	a_hdab,
		logical, optional	use_subpatch,
		integer, intent(in), optional	subpatch_pattern
	)

low level function to compute matrix elements of primitive gaussian functions

Parameters

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	Derivative with respect to the primitive on the left.
hadb	Derivative with respect to the primitive on the right.
a_hdab	...
use_subpatch	...
subpatch_pattern	...

Definition at line 270 of file grid_api.F.

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grid_create_basis_set()

subroutine, public grid_api::grid_create_basis_set	(	integer, intent(in)	nset,
		integer, intent(in)	nsgf,
		integer, intent(in)	maxco,
		integer, intent(in)	maxpgf,
		integer, dimension(:), intent(in), target	lmin,
		integer, dimension(:), intent(in), target	lmax,
		integer, dimension(:), intent(in), target	npgf,
		integer, dimension(:), intent(in), target	nsgf_set,
		integer, dimension(:, :), intent(in)	first_sgf,
		real(kind=dp), dimension(:, :), intent(in), target	sphi,
		real(kind=dp), dimension(:, :), intent(in), target	zet,
		type(grid_basis_set_type), intent(inout)	basis_set
	)

Allocates a basis set which can be passed to grid_create_task_list.

Parameters

nset	...
nsgf	...
maxco	...
maxpgf	...
lmin	...
lmax	...
npgf	...
nsgf_set	...
first_sgf	...
sphi	...
zet	...
basis_set	...

Author

Ole Schuett

Definition at line 564 of file grid_api.F.

grid_free_basis_set()

subroutine, public grid_api::grid_free_basis_set

(

type(grid_basis_set_type), intent(inout)

basis_set

)

Deallocates given basis set.

Parameters

basis_set

...

Author

Ole Schuett

Definition at line 670 of file grid_api.F.

grid_create_task_list()

subroutine, public grid_api::grid_create_task_list	(	integer, intent(in)	ntasks,
		integer, intent(in)	natoms,
		integer, intent(in)	nkinds,
		integer, intent(in)	nblocks,
		integer, dimension(:), intent(in), target	block_offsets,
		real(kind=dp), dimension(:, :), intent(in), target	atom_positions,
		integer, dimension(:), intent(in), target	atom_kinds,
		type(grid_basis_set_type), dimension(:), intent(in), target	basis_sets,
		integer, dimension(:), intent(in), target	level_list,
		integer, dimension(:), intent(in), target	iatom_list,
		integer, dimension(:), intent(in), target	jatom_list,
		integer, dimension(:), intent(in), target	iset_list,
		integer, dimension(:), intent(in), target	jset_list,
		integer, dimension(:), intent(in), target	ipgf_list,
		integer, dimension(:), intent(in), target	jpgf_list,
		integer, dimension(:), intent(in), target	border_mask_list,
		integer, dimension(:), intent(in), target	block_num_list,
		real(kind=dp), dimension(:), intent(in), target	radius_list,
		real(kind=dp), dimension(:, :), intent(in), target	rab_list,
		type(realspace_grid_type), dimension(:), intent(in)	rs_grids,
		type(grid_task_list_type), intent(inout)	task_list
	)

Allocates a task list which can be passed to grid_collocate_task_list.

Parameters

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	...

Author

Ole Schuett

Definition at line 720 of file grid_api.F.

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grid_free_task_list()

subroutine, public grid_api::grid_free_task_list

(

type(grid_task_list_type), intent(inout)

task_list

)

Deallocates given task list, basis_sets have to be freed separately.

Parameters

task_list

...

Author

Ole Schuett

Definition at line 934 of file grid_api.F.

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grid_collocate_task_list()

subroutine, public grid_api::grid_collocate_task_list	(	type(grid_task_list_type), intent(in)	task_list,
		integer, intent(in)	ga_gb_function,
		type(offload_buffer_type), intent(in)	pab_blocks,
		type(realspace_grid_type), dimension(:), intent(in)	rs_grids
	)

Collocate all tasks of in given list onto given grids.

Parameters

task_list	...
ga_gb_function	...
pab_blocks	...
rs_grids	...

Author

Ole Schuett

Definition at line 967 of file grid_api.F.

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grid_integrate_task_list()

subroutine, public grid_api::grid_integrate_task_list	(	type(grid_task_list_type), intent(in)	task_list,
		logical, intent(in)	compute_tau,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	calculate_virial,
		type(offload_buffer_type), intent(in)	pab_blocks,
		type(realspace_grid_type), dimension(:), intent(in)	rs_grids,
		type(offload_buffer_type), intent(inout)	hab_blocks,
		real(kind=dp), dimension(:, :), intent(inout), target	forces,
		real(kind=dp), dimension(3, 3), intent(inout), target	virial
	)

Integrate all tasks of in given list from given grids.

Parameters

task_list	...
compute_tau	...
calculate_forces	...
calculate_virial	...
pab_blocks	...
rs_grids	...
hab_blocks	...
forces	...
virial	...

Author

Ole Schuett

Definition at line 1038 of file grid_api.F.

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grid_library_init()

subroutine, public grid_api::grid_library_init

(

void

)

Initialize grid library.

Author

Ole Schuett

Definition at line 1134 of file grid_api.F.

grid_library_finalize()

subroutine, public grid_api::grid_library_finalize

(

void

)

Finalize grid library.

Author

Ole Schuett

Definition at line 1148 of file grid_api.F.

grid_library_set_config()

subroutine, public grid_api::grid_library_set_config	(	integer, intent(in)	backend,
		logical, intent(in)	validate,
		logical, intent(in)	apply_cutoff
	)

Configures the grid library.

Parameters

backend	: backend to be used for collocate/integrate, possible values are REF, CPU, GPU
validate	: if set to true, compare the results of all backend to the reference backend
apply_cutoff	: apply a spherical cutoff before collocating or integrating. Only relevant for CPU backend

Author

Ole Schuett

Definition at line 1165 of file grid_api.F.

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grid_library_print_stats()

subroutine, public grid_api::grid_library_print_stats	(	type(mp_comm_type)	mpi_comm,
		integer, intent(in)	output_unit
	)

Print grid library statistics.

Parameters

mpi_comm	...
output_unit	...

Author

Ole Schuett

Definition at line 1191 of file grid_api.F.

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Variable Documentation

grid_func_ab

integer, parameter, public grid_api::grid_func_ab = 100

Definition at line 29 of file grid_api.F.

grid_func_dadb

integer, parameter, public grid_api::grid_func_dadb = 200

Definition at line 30 of file grid_api.F.

grid_func_adbmdab_x

integer, parameter, public grid_api::grid_func_adbmdab_x = 301

Definition at line 31 of file grid_api.F.

grid_func_adbmdab_y

integer, parameter, public grid_api::grid_func_adbmdab_y = 302

Definition at line 32 of file grid_api.F.

grid_func_adbmdab_z

integer, parameter, public grid_api::grid_func_adbmdab_z = 303

Definition at line 33 of file grid_api.F.

grid_func_ardbmdarb_xx

integer, parameter, public grid_api::grid_func_ardbmdarb_xx = 411

Definition at line 34 of file grid_api.F.

grid_func_ardbmdarb_xy

integer, parameter, public grid_api::grid_func_ardbmdarb_xy = 412

Definition at line 35 of file grid_api.F.

grid_func_ardbmdarb_xz

integer, parameter, public grid_api::grid_func_ardbmdarb_xz = 413

Definition at line 36 of file grid_api.F.

grid_func_ardbmdarb_yx

integer, parameter, public grid_api::grid_func_ardbmdarb_yx = 421

Definition at line 37 of file grid_api.F.

grid_func_ardbmdarb_yy

integer, parameter, public grid_api::grid_func_ardbmdarb_yy = 422

Definition at line 38 of file grid_api.F.

grid_func_ardbmdarb_yz

integer, parameter, public grid_api::grid_func_ardbmdarb_yz = 423

Definition at line 39 of file grid_api.F.

grid_func_ardbmdarb_zx

integer, parameter, public grid_api::grid_func_ardbmdarb_zx = 431

Definition at line 40 of file grid_api.F.

grid_func_ardbmdarb_zy

integer, parameter, public grid_api::grid_func_ardbmdarb_zy = 432

Definition at line 41 of file grid_api.F.

grid_func_ardbmdarb_zz

integer, parameter, public grid_api::grid_func_ardbmdarb_zz = 433

Definition at line 42 of file grid_api.F.

grid_func_dabpadb_x

integer, parameter, public grid_api::grid_func_dabpadb_x = 501

Definition at line 43 of file grid_api.F.

grid_func_dabpadb_y

integer, parameter, public grid_api::grid_func_dabpadb_y = 502

Definition at line 44 of file grid_api.F.

grid_func_dabpadb_z

integer, parameter, public grid_api::grid_func_dabpadb_z = 503

Definition at line 45 of file grid_api.F.

grid_func_dx

integer, parameter, public grid_api::grid_func_dx = 601

Definition at line 46 of file grid_api.F.

grid_func_dy

integer, parameter, public grid_api::grid_func_dy = 602

Definition at line 47 of file grid_api.F.

grid_func_dz

integer, parameter, public grid_api::grid_func_dz = 603

Definition at line 48 of file grid_api.F.

grid_func_dxdy

integer, parameter, public grid_api::grid_func_dxdy = 701

Definition at line 49 of file grid_api.F.

grid_func_dydz

integer, parameter, public grid_api::grid_func_dydz = 702

Definition at line 50 of file grid_api.F.

grid_func_dzdx

integer, parameter, public grid_api::grid_func_dzdx = 703

Definition at line 51 of file grid_api.F.

grid_func_dxdx

integer, parameter, public grid_api::grid_func_dxdx = 801

Definition at line 52 of file grid_api.F.

grid_func_dydy

integer, parameter, public grid_api::grid_func_dydy = 802

Definition at line 53 of file grid_api.F.

grid_func_dzdz

integer, parameter, public grid_api::grid_func_dzdz = 803

Definition at line 54 of file grid_api.F.

grid_func_dab_x

integer, parameter, public grid_api::grid_func_dab_x = 901

Definition at line 55 of file grid_api.F.

grid_func_dab_y

integer, parameter, public grid_api::grid_func_dab_y = 902

Definition at line 56 of file grid_api.F.

grid_func_dab_z

integer, parameter, public grid_api::grid_func_dab_z = 903

Definition at line 57 of file grid_api.F.

grid_func_adb_x

integer, parameter, public grid_api::grid_func_adb_x = 904

Definition at line 58 of file grid_api.F.

grid_func_adb_y

integer, parameter, public grid_api::grid_func_adb_y = 905

Definition at line 59 of file grid_api.F.

grid_func_adb_z

integer, parameter, public grid_api::grid_func_adb_z = 906

Definition at line 60 of file grid_api.F.

grid_func_core_x

integer, parameter, public grid_api::grid_func_core_x = 1001

Definition at line 62 of file grid_api.F.

grid_func_core_y

integer, parameter, public grid_api::grid_func_core_y = 1002

Definition at line 63 of file grid_api.F.

grid_func_core_z

integer, parameter, public grid_api::grid_func_core_z = 1003

Definition at line 64 of file grid_api.F.

grid_backend_auto

integer, parameter, public grid_api::grid_backend_auto = 10

Definition at line 66 of file grid_api.F.

grid_backend_ref

integer, parameter, public grid_api::grid_backend_ref = 11

Definition at line 67 of file grid_api.F.

grid_backend_cpu

integer, parameter, public grid_api::grid_backend_cpu = 12

Definition at line 68 of file grid_api.F.

grid_backend_dgemm

integer, parameter, public grid_api::grid_backend_dgemm = 13

Definition at line 69 of file grid_api.F.

grid_backend_gpu

integer, parameter, public grid_api::grid_backend_gpu = 14

Definition at line 70 of file grid_api.F.

grid_backend_hip

integer, parameter, public grid_api::grid_backend_hip = 15

Definition at line 71 of file grid_api.F.