ddx_core Module Reference

Core routines and parameters of the ddX software. More...

Data Types
type	ddx_electrostatics_type
	Container for the electrostatic properties. Since different methods require different electrostatic properties, defining this kind of general purpose container simplify the interfaces as we don't need different interfaces for different methods. More...
type	ddx_state_type
	This defined type contains the primal and adjoint RHSs, the solution of the primal and adjoint linear systems, useful intermediates for the computation of the forces, and the information about the convergence of the linear system solver (time, number of iterations, relative difference at each iteration). More...
type	ddx_type
	Main ddX type that stores all the required information. Container for the params, contants and workspace derived types. More...

Functions/Subroutines
subroutine	allocate_model (nsph, x, y, z, rvdw, model, lmax, ngrid, force, fmm, pm, pl, se, eta, eps, kappa, matvecmem, maxiter, jacobi_ndiis, nproc, output_filename, ddx_data, ddx_error)
	Initialize ddX input with a full set of parameters. More...
subroutine	deallocate_model (ddx_data, ddx_error)
	Deallocate object with corresponding data. More...
subroutine	allocate_electrostatics (params, constants, electrostatics, ddx_error)
	Given the chosen model, find the required electrostatic properties, and allocate the arrays for them in the container. More...
subroutine	deallocate_electrostatics (electrostatics, ddx_error)
	Deallocate the electrostatic properties. More...
subroutine	allocate_state (params, constants, state, ddx_error)
	Initialize the ddx_state object. More...
subroutine	deallocate_state (state, ddx_error)
	Deallocate the ddx_state object. More...
subroutine	print_spherical (iunit, label, nbasis, lmax, ncol, icol, x)
	Print array of spherical harmonics. More...
subroutine	print_nodes (iunit, label, ngrid, ncol, icol, x)
	Print array of quadrature points. More...
subroutine	print_ddvector (ddx_data, label, vector)
	Print dd Solution vector. More...
subroutine	ddintegrate (nsph, nbasis, ngrid, vwgrid, ldvwgrid, x_grid, x_lm)
	Integrate against spherical harmonics. More...
subroutine	dbasis (params, constants, x, basloc, dbsloc, vplm, vcos, vsin)
	Compute first derivatives of spherical harmonics. More...
real(dp) function	intmlp (params, constants, t, sigma, basloc)
	TODO. More...
subroutine	wghpot (ncav, phi_cav, nsph, ngrid, ui, phi_grid, g)
	Weigh potential at cavity points by characteristic function TODO use cavity points in CSR format. More...
subroutine	hsnorm (lmax, nbasis, u, unorm)
	Compute the local Sobolev H^(-1/2)-norm on one sphere of u. More...
real(dp) function	hnorm (lmax, nbasis, nsph, x)
	Compute the global Sobolev H^(-1/2)-norm of x. More...
real(dp) function	rmsnorm (lmax, nbasis, nsph, x)
subroutine	rmsvec (n, v, vrms, vmax)
	compute root-mean-square and max norm More...
subroutine	adjrhs (params, constants, isph, xi, vlm, work)
subroutine	calcv (params, constants, isph, pot, sigma, work)
subroutine	ddeval_grid (params, constants, alpha, x_sph, beta, x_grid)
	Evaluate values of spherical harmonics at Lebedev grid points. More...
subroutine	ddeval_grid_work (nbasis, ngrid, nsph, vgrid, ldvgrid, alpha, x_sph, beta, x_grid)
	Evaluate values of spherical harmonics at Lebedev grid points. More...
subroutine	ddintegrate_sph (params, constants, alpha, x_grid, beta, x_sph)
	Integrate values at grid points into spherical harmonics. More...
subroutine	ddintegrate_sph_work (nbasis, ngrid, nsph, vwgrid, ldvwgrid, alpha, x_grid, beta, x_sph)
	Integrate values at grid points into spherical harmonics. More...
subroutine	ddcav_to_grid (params, constants, x_cav, x_grid)
	Unwrap values at cavity points into values at all grid points. More...
subroutine	ddcav_to_grid_work (ngrid, nsph, ncav, icav_ia, icav_ja, x_cav, x_grid)
	Unwrap values at cavity points into values at all grid points. More...
subroutine	ddproject_cav (params, constants, s, xi)
	Integrate by a characteristic function at Lebedev grid points \xi(n,i) = sum w_n U_n^i Y_l^m(s_n) [S_i]_l^m l,m. More...
subroutine	tree_m2m_rotation (params, constants, node_m)
	Transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_rotation_work (params, constants, node_m, work)
	Transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_bessel_rotation (params, constants, node_m)
	Transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_bessel_rotation_work (params, constants, node_m)
	Transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_rotation_adj (params, constants, node_m)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_rotation_adj_work (params, constants, node_m, work)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_bessel_rotation_adj (params, constants, node_m)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	tree_m2m_bessel_rotation_adj_work (params, constants, node_m)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	tree_l2l_rotation (params, constants, node_l)
	Transfer local coefficients over a tree. More...
subroutine	tree_l2l_rotation_work (params, constants, node_l, work)
	Transfer local coefficients over a tree. More...
subroutine	tree_l2l_bessel_rotation (params, constants, node_l)
	Transfer local coefficients over a tree. More...
subroutine	tree_l2l_bessel_rotation_work (params, constants, node_l)
	Transfer local coefficients over a tree. More...
subroutine	tree_l2l_rotation_adj (params, constants, node_l)
	Adjoint transfer local coefficients over a tree. More...
subroutine	tree_l2l_rotation_adj_work (params, constants, node_l, work)
	Adjoint transfer local coefficients over a tree. More...
subroutine	tree_l2l_bessel_rotation_adj (params, constants, node_l)
	Adjoint transfer local coefficients over a tree. More...
subroutine	tree_m2l_rotation (params, constants, node_m, node_l)
	Transfer multipole local coefficients into local over a tree. More...
subroutine	tree_m2l_bessel_rotation (params, constants, node_m, node_l)
	Transfer multipole local coefficients into local over a tree. More...
subroutine	tree_m2l_bessel_rotation_adj (params, constants, node_l, node_m)
	Adjoint transfer multipole local coefficients into local over a tree. More...
subroutine	tree_m2l_bessel_rotation_adj_work (params, constants, node_l, node_m)
	Adjoint transfer multipole local coefficients into local over a tree. More...
subroutine	tree_m2l_rotation_adj (params, constants, node_l, node_m)
	Adjoint transfer multipole local coefficients into local over a tree. More...
subroutine	tree_l2p (params, constants, alpha, node_l, beta, grid_v, sph_l)
	TODO. More...
subroutine	tree_l2p_bessel (params, constants, alpha, node_l, beta, grid_v)
	TODO. More...
subroutine	tree_l2p_adj (params, constants, alpha, grid_v, beta, node_l, sph_l)
	TODO. More...
subroutine	tree_l2p_bessel_adj (params, constants, alpha, grid_v, beta, node_l)
	TODO. More...
subroutine	tree_m2p (params, constants, p, alpha, sph_m, beta, grid_v)
	TODO. More...
subroutine	tree_m2p_bessel (params, constants, p, alpha, sph_p, sph_m, beta, grid_v)
	TODO. More...
subroutine	tree_m2p_adj (params, constants, p, alpha, grid_v, beta, sph_m)
	TODO. More...
subroutine	tree_m2p_bessel_adj (params, constants, p, alpha, grid_v, beta, sph_p, sph_m)
	TODO. More...
subroutine	tree_m2p_bessel_nodiag_adj (params, constants, p, alpha, grid_v, beta, sph_p, sph_m)
	TODO. More...
subroutine	tree_grad_m2m (params, constants, sph_m, sph_m_grad, work)
	TODO. More...
subroutine	tree_grad_l2l (params, constants, node_l, sph_l_grad, work)
	TODO. More...
subroutine	get_banner (string)
	Print the ddX logo. More...
subroutine	cav_to_spherical (params, constants, workspace, property_cav, property_sph)
	Transform a function defined at the exposed cavity points (cav) to a spherical harmonics expansion. Note that the function is also multiplied by the characteristic function U. More...

Detailed Description

Core routines and parameters of the ddX software.

Function/Subroutine Documentation

allocate_model()

subroutine ddx_core::allocate_model	(	integer, intent(in)	nsph,
		real(dp), dimension(nsph), intent(in)	x,
		real(dp), dimension(nsph), intent(in)	y,
		real(dp), dimension(nsph), intent(in)	z,
		real(dp), dimension(nsph), intent(in)	rvdw,
		integer, intent(in)	model,
		integer, intent(in)	lmax,
		integer, intent(in)	ngrid,
		integer, intent(in)	force,
		integer, intent(in)	fmm,
		integer, intent(in)	pm,
		integer, intent(in)	pl,
		real(dp), intent(in)	se,
		real(dp), intent(in)	eta,
		real(dp), intent(in)	eps,
		real(dp), intent(in)	kappa,
		integer, intent(in)	matvecmem,
		integer, intent(in)	maxiter,
		integer, intent(in)	jacobi_ndiis,
		integer, intent(in)	nproc,
		character(len=255), intent(in)	output_filename,
		type(ddx_type), intent(out), target	ddx_data,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Initialize ddX input with a full set of parameters.

Parameters

[in]	nsph	Number of atoms. n > 0.
[in]	x	\( x \) coordinates of atoms. Dimension is (n)
[in]	y	\( y \) coordinates of atoms. Dimension is (n)
[in]	z	\( z \) coordinates of atoms. Dimension is (n)
[in]	rvdw	Van-der-Waals radii of atoms. Dimension is (n)
[in]	model	Choose model: 1 for COSMO, 2 for PCM and 3 for LPB
[in]	lmax	Maximal degree of modeling spherical harmonics. lmax >= 0
[in]	ngrid	Number of Lebedev grid points ngrid >= 0
[in]	force	1 if forces are required and 0 otherwise
[in]	fmm	1 to use FMM acceleration and 0 otherwise
[in]	pm	Maximal degree of multipole spherical harmonics. Ignored in the case fmm=0. Value -1 means no far-field FMM interactions are computed. pm >= -1.
[in]	pl	Maximal degree of local spherical harmonics. Ignored in the case fmm=0. Value -1 means no far-field FMM interactions are computed. pl >= -1.
[in]	se	Shift of characteristic function. -1 for interior, 0 for centered and 1 for outer regularization
[in]	eta	Regularization parameter. 0 < eta <= 1.
[in]	eps	Relative dielectric permittivity. eps > 1.
[in]	kappa	Debye-H"{u}ckel parameter
[in]	matvecmem	handling of the sparse matrices. 1 for precomputin them and keeping them in memory, 0 for assembling the matrix-vector product on-the-fly.
[in]	maxiter	Maximum number of iterations for an iterative solver. maxiter > 0.
[in]	ndiis	Number of extrapolation points for Jacobi/DIIS solver. ndiis >= 0.
[in,out]	nproc	Number of OpenMP threads to be used where applicable.
[out]	ddx_data	Object containing all inputs
[in,out]	ddx_error	ddX error

Definition at line 266 of file ddx_core.f90.

deallocate_model()

subroutine ddx_core::deallocate_model	(	type(ddx_type), intent(inout)	ddx_data,
		type(ddx_error_type), intent(inout)	ddx_error
	)

Deallocate object with corresponding data.

Parameters

[in,out]	ddx_data	object to deallocate
[in,out]	ddx_error	ddX error

Definition at line 328 of file ddx_core.f90.

print_spherical()

subroutine ddx_core::print_spherical	(	integer, intent(in)	iunit,
		character (len=*), intent(in)	label,
		integer, intent(in)	nbasis,
		integer, intent(in)	lmax,
		integer, intent(in)	ncol,
		integer, intent(in)	icol,
		real(dp), dimension(nbasis, ncol), intent(in)	x
	)

Print array of spherical harmonics.

Prints (nbasis, ncol) array

Parameters

[in]	label	Label to print
[in]	nbasis	Number of rows of input x. nbasis >= 0
[in]	lmax	Maximal degree of corresponding spherical harmonics. (lmax+1)**2 = nbasis
[in]	ncol	Number of columns to print
[in]	icol	This number is only for printing purposes
[in]	x	Actual data to print

Definition at line 1011 of file ddx_core.f90.

print_nodes()

subroutine ddx_core::print_nodes	(	integer, intent(in)	iunit,
		character (len=*), intent(in)	label,
		integer, intent(in)	ngrid,
		integer, intent(in)	ncol,
		integer, intent(in)	icol,
		real(dp), dimension(ngrid, ncol), intent(in)	x
	)

Print array of quadrature points.

Prints (ngrid, ncol) array

Parameters

[in]	label	Label to print
[in]	ngrid	Number of rows of input x. ngrid >= 0
[in]	ncol	Number of columns to print
[in]	icol	This number is only for printing purposes
[in]	x	Actual data to print

Definition at line 1068 of file ddx_core.f90.

print_ddvector()

subroutine ddx_core::print_ddvector	(	type(ddx_type), intent(in)	ddx_data,
		character(len=*)	label,
		real(dp), dimension(ddx_data % constants % nbasis, ddx_data % params % nsph)	vector
	)

Print dd Solution vector.

Parameters

[in]	label	: Label to print
[in]	vector	Vector to print

Definition at line 1114 of file ddx_core.f90.

ddintegrate()

subroutine ddx_core::ddintegrate	(	integer, intent(in)	nsph,
		integer, intent(in)	nbasis,
		integer, intent(in)	ngrid,
		real(dp), dimension(ldvwgrid, ngrid), intent(in)	vwgrid,
		integer, intent(in)	ldvwgrid,
		real(dp), dimension(ngrid, nsph), intent(in)	x_grid,
		real(dp), dimension(nbasis, nsph), intent(out)	x_lm
	)

Integrate against spherical harmonics.

Integrate by Lebedev spherical quadrature. This function can be simply substituted by a matrix-vector product.

Parameters

[in]	nsph	Number of spheres. nsph >= 0.
[in]	nbasis	Number of spherical harmonics. nbasis >= 0.
[in]	ngrid	Number of Lebedev grid points. ngrid >= 0.
[in]	vwgrid	Values of spherical harmonics at Lebedev grid points, multiplied by weights of grid points. Dimension is (ldvwgrid, ngrid).
[in]	ldvwgrid	Leading dimension of vwgrid.
[in]	x_grid	Input values at grid points of the sphere. Dimension is (ngrid, nsph).
[out]	x_lm	Output spherical harmonics. Dimension is (nbasis, nsph).

Definition at line 1147 of file ddx_core.f90.

dbasis()

subroutine ddx_core::dbasis	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension(3), intent(in)	x,
		real(dp), dimension(constants % nbasis), intent(inout)	basloc,
		real(dp), dimension(3, constants % nbasis), intent(inout)	dbsloc,
		real(dp), dimension(constants % nbasis), intent(inout)	vplm,
		real(dp), dimension(params % lmax+1), intent(inout)	vcos,
		real(dp), dimension(params % lmax+1), intent(inout)	vsin
	)

Compute first derivatives of spherical harmonics.

Parameters

[in]	x
[out]	basloc
[out]	dbsloc
[out]	vplm
[out]	vcos
[out]	vsin

TODO: rewrite code and fill description. Computing sqrt(one-cthe*cthe) reduces effective range of input double precision values. cthe*cthe for cthe=1d+155 is NaN.

Definition at line 1175 of file ddx_core.f90.

intmlp()

real(dp) function ddx_core::intmlp	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	t,
		real(dp), dimension(constants % nbasis), intent(in)	sigma,
		real(dp), dimension(constants % nbasis), intent(in)	basloc
	)

TODO.

Definition at line 1306 of file ddx_core.f90.

wghpot()

subroutine ddx_core::wghpot	(	integer, intent(in)	ncav,
		real(dp), dimension(ncav), intent(in)	phi_cav,
		integer, intent(in)	nsph,
		integer, intent(in)	ngrid,
		real(dp), dimension(ngrid, nsph), intent(in)	ui,
		real(dp), dimension(ngrid, nsph), intent(out)	phi_grid,
		real(dp), dimension(ngrid, nsph), intent(out)	g
	)

Weigh potential at cavity points by characteristic function TODO use cavity points in CSR format.

Definition at line 1352 of file ddx_core.f90.

hsnorm()

subroutine ddx_core::hsnorm	(	integer, intent(in)	lmax,
		integer, intent(in)	nbasis,
		real(dp), dimension(nbasis), intent(in)	u,
		real(dp), intent(inout)	unorm
	)

Compute the local Sobolev H^(-1/2)-norm on one sphere of u.

Definition at line 1383 of file ddx_core.f90.

hnorm()

real(dp) function ddx_core::hnorm	(	integer, intent(in)	lmax,
		integer, intent(in)	nbasis,
		integer, intent(in)	nsph,
		real(dp), dimension(nbasis, nsph), intent(in)	x
	)

Compute the global Sobolev H^(-1/2)-norm of x.

Definition at line 1404 of file ddx_core.f90.

rmsnorm()

real(dp) function ddx_core::rmsnorm	(	integer, intent(in)	lmax,
		integer, intent(in)	nbasis,
		integer, intent(in)	nsph,
		real(dp), dimension(nbasis, nsph), intent(in)	x
	)

Definition at line 1421 of file ddx_core.f90.

rmsvec()

subroutine ddx_core::rmsvec	(	integer, intent(in)	n,
		real(dp), dimension(n), intent(in)	v,
		real(dp), intent(inout)	vrms,
		real(dp), intent(inout)	vmax
	)

compute root-mean-square and max norm

Definition at line 1436 of file ddx_core.f90.

adjrhs()

subroutine ddx_core::adjrhs	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	xi,
		real(dp), dimension(constants % nbasis), intent(inout)	vlm,
		real(dp), dimension(params % lmax+1), intent(inout)	work
	)

Definition at line 1453 of file ddx_core.f90.

calcv()

subroutine ddx_core::calcv	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	isph,
		real(dp), dimension(params % ngrid), intent(inout)	pot,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sigma,
		real(dp), dimension(params % lmax+1), intent(inout)	work
	)

Definition at line 1487 of file ddx_core.f90.

ddeval_grid()

subroutine ddx_core::ddeval_grid	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	alpha,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	x_sph,
		real(dp), intent(in)	beta,
		real(dp), dimension(params % ngrid, params % nsph), intent(inout)	x_grid
	)

Evaluate values of spherical harmonics at Lebedev grid points.

Definition at line 1534 of file ddx_core.f90.

ddeval_grid_work()

subroutine ddx_core::ddeval_grid_work	(	integer, intent(in)	nbasis,
		integer, intent(in)	ngrid,
		integer, intent(in)	nsph,
		real(dp), dimension(ldvgrid, ngrid), intent(in)	vgrid,
		integer, intent(in)	ldvgrid,
		real(dp), intent(in)	alpha,
		real(dp), dimension(nbasis, nsph), intent(in)	x_sph,
		real(dp), intent(in)	beta,
		real(dp), dimension(ngrid, nsph), intent(inout)	x_grid
	)

Evaluate values of spherical harmonics at Lebedev grid points.

Definition at line 1552 of file ddx_core.f90.

ddintegrate_sph()

subroutine ddx_core::ddintegrate_sph	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	alpha,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	x_grid,
		real(dp), intent(in)	beta,
		real(dp), dimension(constants % nbasis, params % nsph), intent(inout)	x_sph
	)

Integrate values at grid points into spherical harmonics.

Definition at line 1569 of file ddx_core.f90.

ddintegrate_sph_work()

subroutine ddx_core::ddintegrate_sph_work	(	integer, intent(in)	nbasis,
		integer, intent(in)	ngrid,
		integer, intent(in)	nsph,
		real(dp), dimension(ldvwgrid, ngrid), intent(in)	vwgrid,
		integer, intent(in)	ldvwgrid,
		real(dp), intent(in)	alpha,
		real(dp), dimension(ngrid, nsph), intent(in)	x_grid,
		real(dp), intent(in)	beta,
		real(dp), dimension(nbasis, nsph), intent(inout)	x_sph
	)

Integrate values at grid points into spherical harmonics.

Definition at line 1585 of file ddx_core.f90.

ddcav_to_grid()

subroutine ddx_core::ddcav_to_grid	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension(constants % ncav), intent(in)	x_cav,
		real(dp), dimension(params % ngrid, params % nsph), intent(inout)	x_grid
	)

Unwrap values at cavity points into values at all grid points.

Definition at line 1603 of file ddx_core.f90.

ddcav_to_grid_work()

subroutine ddx_core::ddcav_to_grid_work	(	integer, intent(in)	ngrid,
		integer, intent(in)	nsph,
		integer, intent(in)	ncav,
		integer, dimension(nsph+1), intent(in)	icav_ia,
		integer, dimension(ncav), intent(in)	icav_ja,
		real(dp), dimension(ncav), intent(in)	x_cav,
		real(dp), dimension(ngrid, nsph), intent(out)	x_grid
	)

Unwrap values at cavity points into values at all grid points.

Definition at line 1619 of file ddx_core.f90.

ddproject_cav()

subroutine ddx_core::ddproject_cav	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension(constants%nbasis, params%nsph), intent(in)	s,
		real(dp), dimension(constants%ncav), intent(out)	xi
	)

Integrate by a characteristic function at Lebedev grid points \xi(n,i) = sum w_n U_n^i Y_l^m(s_n) [S_i]_l^m l,m.

Definition at line 1648 of file ddx_core.f90.

tree_m2m_rotation()

subroutine ddx_core::tree_m2m_rotation	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Transfer multipole coefficients over a tree.

Definition at line 1670 of file ddx_core.f90.

tree_m2m_rotation_work()

subroutine ddx_core::tree_m2m_rotation_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m,
		real(dp), dimension(6*params % pm**2 + 19*params % pm + 8), intent(out)	work
	)

Transfer multipole coefficients over a tree.

Definition at line 1686 of file ddx_core.f90.

tree_m2m_bessel_rotation()

subroutine ddx_core::tree_m2m_bessel_rotation	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Transfer multipole coefficients over a tree.

Definition at line 1731 of file ddx_core.f90.

tree_m2m_bessel_rotation_work()

subroutine ddx_core::tree_m2m_bessel_rotation_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Transfer multipole coefficients over a tree.

Definition at line 1747 of file ddx_core.f90.

tree_m2m_rotation_adj()

subroutine ddx_core::tree_m2m_rotation_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Adjoint transfer multipole coefficients over a tree.

Definition at line 1792 of file ddx_core.f90.

tree_m2m_rotation_adj_work()

subroutine ddx_core::tree_m2m_rotation_adj_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m,
		real(dp), dimension(6*params % pm**2 + 19*params % pm + 8), intent(out)	work
	)

Adjoint transfer multipole coefficients over a tree.

Definition at line 1808 of file ddx_core.f90.

tree_m2m_bessel_rotation_adj()

subroutine ddx_core::tree_m2m_bessel_rotation_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Adjoint transfer multipole coefficients over a tree.

Definition at line 1836 of file ddx_core.f90.

tree_m2m_bessel_rotation_adj_work()

subroutine ddx_core::tree_m2m_bessel_rotation_adj_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Adjoint transfer multipole coefficients over a tree.

Definition at line 1851 of file ddx_core.f90.

tree_l2l_rotation()

subroutine ddx_core::tree_l2l_rotation	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l
	)

Transfer local coefficients over a tree.

Definition at line 1880 of file ddx_core.f90.

tree_l2l_rotation_work()

subroutine ddx_core::tree_l2l_rotation_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l,
		real(dp), dimension(6*params % pl**2 + 19*params % pl + 8), intent(out)	work
	)

Transfer local coefficients over a tree.

Definition at line 1896 of file ddx_core.f90.

tree_l2l_bessel_rotation()

subroutine ddx_core::tree_l2l_bessel_rotation	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l
	)

Transfer local coefficients over a tree.

Definition at line 1927 of file ddx_core.f90.

tree_l2l_bessel_rotation_work()

subroutine ddx_core::tree_l2l_bessel_rotation_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l
	)

Transfer local coefficients over a tree.

Definition at line 1943 of file ddx_core.f90.

tree_l2l_rotation_adj()

subroutine ddx_core::tree_l2l_rotation_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l
	)

Adjoint transfer local coefficients over a tree.

Definition at line 1973 of file ddx_core.f90.

tree_l2l_rotation_adj_work()

subroutine ddx_core::tree_l2l_rotation_adj_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l,
		real(dp), dimension(6*params % pl**2 + 19*params % pl + 8), intent(out)	work
	)

Adjoint transfer local coefficients over a tree.

Definition at line 1989 of file ddx_core.f90.

tree_l2l_bessel_rotation_adj()

subroutine ddx_core::tree_l2l_bessel_rotation_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l
	)

Adjoint transfer local coefficients over a tree.

Definition at line 2030 of file ddx_core.f90.

tree_m2l_rotation()

subroutine ddx_core::tree_m2l_rotation	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(in)	node_m,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(out)	node_l
	)

Transfer multipole local coefficients into local over a tree.

Definition at line 2060 of file ddx_core.f90.

tree_m2l_bessel_rotation()

subroutine ddx_core::tree_m2l_bessel_rotation	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(in)	node_m,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(out)	node_l
	)

Transfer multipole local coefficients into local over a tree.

Definition at line 2109 of file ddx_core.f90.

tree_m2l_bessel_rotation_adj()

subroutine ddx_core::tree_m2l_bessel_rotation_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(in)	node_l,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(inout)	node_m
	)

Adjoint transfer multipole local coefficients into local over a tree.

Definition at line 2160 of file ddx_core.f90.

tree_m2l_bessel_rotation_adj_work()

subroutine ddx_core::tree_m2l_bessel_rotation_adj_work	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(in)	node_l,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(out)	node_m
	)

Adjoint transfer multipole local coefficients into local over a tree.

Definition at line 2176 of file ddx_core.f90.

tree_m2l_rotation_adj()

subroutine ddx_core::tree_m2l_rotation_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(in)	node_l,
		real(dp), dimension((params % pm+1)**2, constants % nclusters), intent(out)	node_m
	)

Adjoint transfer multipole local coefficients into local over a tree.

Definition at line 2222 of file ddx_core.f90.

tree_l2p()

subroutine ddx_core::tree_l2p	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	alpha,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(in)	node_l,
		real(dp), intent(in)	beta,
		real(dp), dimension(params % ngrid, params % nsph), intent(inout)	grid_v,
		real(dp), dimension((params % pl+1)**2, params % nsph), intent(out)	sph_l
	)

TODO.

Definition at line 2266 of file ddx_core.f90.

tree_l2p_bessel()

subroutine ddx_core::tree_l2p_bessel	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	alpha,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(in)	node_l,
		real(dp), intent(in)	beta,
		real(dp), dimension(params % ngrid, params % nsph), intent(inout)	grid_v
	)

TODO.

Definition at line 2305 of file ddx_core.f90.

tree_l2p_adj()

subroutine ddx_core::tree_l2p_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	alpha,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	grid_v,
		real(dp), intent(in)	beta,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l,
		real(dp), dimension((params % pl+1)**2, params % nsph), intent(out)	sph_l
	)

TODO.

Definition at line 2340 of file ddx_core.f90.

tree_l2p_bessel_adj()

subroutine ddx_core::tree_l2p_bessel_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), intent(in)	alpha,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	grid_v,
		real(dp), intent(in)	beta,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(inout)	node_l
	)

TODO.

Definition at line 2378 of file ddx_core.f90.

tree_m2p()

subroutine ddx_core::tree_m2p	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	p,
		real(dp), intent(in)	alpha,
		real(dp), dimension((p+1)**2, params % nsph), intent(in)	sph_m,
		real(dp), intent(in)	beta,
		real(dp), dimension(params % ngrid, params % nsph), intent(inout)	grid_v
	)

TODO.

Definition at line 2415 of file ddx_core.f90.

tree_m2p_bessel()

subroutine ddx_core::tree_m2p_bessel	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	p,
		real(dp), intent(in)	alpha,
		integer, intent(in)	sph_p,
		real(dp), dimension((sph_p+1)**2, params % nsph), intent(in)	sph_m,
		real(dp), intent(in)	beta,
		real(dp), dimension(params % ngrid, params % nsph), intent(inout)	grid_v
	)

TODO.

Definition at line 2465 of file ddx_core.f90.

tree_m2p_adj()

subroutine ddx_core::tree_m2p_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	p,
		real(dp), intent(in)	alpha,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	grid_v,
		real(dp), intent(in)	beta,
		real(dp), dimension((p+1)**2, params % nsph), intent(inout)	sph_m
	)

TODO.

Definition at line 2517 of file ddx_core.f90.

tree_m2p_bessel_adj()

subroutine ddx_core::tree_m2p_bessel_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	p,
		real(dp), intent(in)	alpha,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	grid_v,
		real(dp), intent(in)	beta,
		integer, intent(in)	sph_p,
		real(dp), dimension((sph_p+1)**2, params % nsph), intent(inout)	sph_m
	)

TODO.

Definition at line 2568 of file ddx_core.f90.

tree_m2p_bessel_nodiag_adj()

subroutine ddx_core::tree_m2p_bessel_nodiag_adj	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		integer, intent(in)	p,
		real(dp), intent(in)	alpha,
		real(dp), dimension(params % ngrid, params % nsph), intent(in)	grid_v,
		real(dp), intent(in)	beta,
		integer, intent(in)	sph_p,
		real(dp), dimension((sph_p+1)**2, params % nsph), intent(inout)	sph_m
	)

TODO.

Definition at line 2617 of file ddx_core.f90.

tree_grad_m2m()

subroutine ddx_core::tree_grad_m2m	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension(constants % nbasis, params % nsph), intent(in)	sph_m,
		real(dp), dimension((params % lmax+2)**2, 3, params % nsph), intent(inout)	sph_m_grad,
		real(dp), dimension((params % lmax+2)**2, params % nsph), intent(inout)	work
	)

TODO.

Definition at line 2664 of file ddx_core.f90.

tree_grad_l2l()

subroutine ddx_core::tree_grad_l2l	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		real(dp), dimension((params % pl+1)**2, constants % nclusters), intent(in)	node_l,
		real(dp), dimension((params % pl+1)**2, 3, params % nsph), intent(out)	sph_l_grad,
		real(dp), dimension((params % pl+1)**2, params % nsph), intent(out)	work
	)

TODO.

Definition at line 2728 of file ddx_core.f90.

cav_to_spherical()

subroutine ddx_core::cav_to_spherical	(	type(ddx_params_type), intent(in)	params,
		type(ddx_constants_type), intent(in)	constants,
		type(ddx_workspace_type), intent(inout)	workspace,
		real(dp), dimension(constants % ncav), intent(in)	property_cav,
		real(dp), dimension(constants % nbasis, params % nsph), intent(out)	property_sph
	)

Transform a function defined at the exposed cavity points (cav) to a spherical harmonics expansion. Note that the function is also multiplied by the characteristic function U.

Parameters

[in]	params	ddx parameters
[in]	constants	ddx constants
[in,out]	workspace	ddx workspace
[in]	property_cav	property defined at the exposed cavity points, size (ncav)
[out]	property_sph	property as a spherical harmonics expansion, size (nbasis, nsph)

Definition at line 2851 of file ddx_core.f90.