ddx_core.f90 File Reference

Go to the source code of this file.

Data Types
type	ddx_core::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_core::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_core::ddx_type
	Main ddX type that stores all the required information. Container for the params, contants and workspace derived types. More...

Modules
module	ddx_core
	Core routines and parameters of the ddX software.

Functions/Subroutines
subroutine	ddx_core::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	ddx_core::deallocate_model (ddx_data, ddx_error)
	Deallocate object with corresponding data. More...
subroutine	ddx_core::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	ddx_core::deallocate_electrostatics (electrostatics, ddx_error)
	Deallocate the electrostatic properties. More...
subroutine	ddx_core::allocate_state (params, constants, state, ddx_error)
	Initialize the ddx_state object. More...
subroutine	ddx_core::deallocate_state (state, ddx_error)
	Deallocate the ddx_state object. More...
subroutine	ddx_core::print_spherical (iunit, label, nbasis, lmax, ncol, icol, x)
	Print array of spherical harmonics. More...
subroutine	ddx_core::print_nodes (iunit, label, ngrid, ncol, icol, x)
	Print array of quadrature points. More...
subroutine	ddx_core::print_ddvector (ddx_data, label, vector)
	Print dd Solution vector. More...
subroutine	ddx_core::ddintegrate (nsph, nbasis, ngrid, vwgrid, ldvwgrid, x_grid, x_lm)
	Integrate against spherical harmonics. More...
subroutine	ddx_core::dbasis (params, constants, x, basloc, dbsloc, vplm, vcos, vsin)
	Compute first derivatives of spherical harmonics. More...
real(dp) function	ddx_core::intmlp (params, constants, t, sigma, basloc)
	TODO. More...
subroutine	ddx_core::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	ddx_core::hsnorm (lmax, nbasis, u, unorm)
	Compute the local Sobolev H^(-1/2)-norm on one sphere of u. More...
real(dp) function	ddx_core::hnorm (lmax, nbasis, nsph, x)
	Compute the global Sobolev H^(-1/2)-norm of x. More...
real(dp) function	ddx_core::rmsnorm (lmax, nbasis, nsph, x)
subroutine	ddx_core::rmsvec (n, v, vrms, vmax)
	compute root-mean-square and max norm More...
subroutine	ddx_core::adjrhs (params, constants, isph, xi, vlm, work)
subroutine	ddx_core::calcv (params, constants, isph, pot, sigma, work)
subroutine	ddx_core::ddeval_grid (params, constants, alpha, x_sph, beta, x_grid)
	Evaluate values of spherical harmonics at Lebedev grid points. More...
subroutine	ddx_core::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	ddx_core::ddintegrate_sph (params, constants, alpha, x_grid, beta, x_sph)
	Integrate values at grid points into spherical harmonics. More...
subroutine	ddx_core::ddintegrate_sph_work (nbasis, ngrid, nsph, vwgrid, ldvwgrid, alpha, x_grid, beta, x_sph)
	Integrate values at grid points into spherical harmonics. More...
subroutine	ddx_core::ddcav_to_grid (params, constants, x_cav, x_grid)
	Unwrap values at cavity points into values at all grid points. More...
subroutine	ddx_core::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	ddx_core::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	ddx_core::tree_m2m_rotation (params, constants, node_m)
	Transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_rotation_work (params, constants, node_m, work)
	Transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_bessel_rotation (params, constants, node_m)
	Transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_bessel_rotation_work (params, constants, node_m)
	Transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_rotation_adj (params, constants, node_m)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_rotation_adj_work (params, constants, node_m, work)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_bessel_rotation_adj (params, constants, node_m)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_m2m_bessel_rotation_adj_work (params, constants, node_m)
	Adjoint transfer multipole coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_rotation (params, constants, node_l)
	Transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_rotation_work (params, constants, node_l, work)
	Transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_bessel_rotation (params, constants, node_l)
	Transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_bessel_rotation_work (params, constants, node_l)
	Transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_rotation_adj (params, constants, node_l)
	Adjoint transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_rotation_adj_work (params, constants, node_l, work)
	Adjoint transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_l2l_bessel_rotation_adj (params, constants, node_l)
	Adjoint transfer local coefficients over a tree. More...
subroutine	ddx_core::tree_m2l_rotation (params, constants, node_m, node_l)
	Transfer multipole local coefficients into local over a tree. More...
subroutine	ddx_core::tree_m2l_bessel_rotation (params, constants, node_m, node_l)
	Transfer multipole local coefficients into local over a tree. More...
subroutine	ddx_core::tree_m2l_bessel_rotation_adj (params, constants, node_l, node_m)
	Adjoint transfer multipole local coefficients into local over a tree. More...
subroutine	ddx_core::tree_m2l_bessel_rotation_adj_work (params, constants, node_l, node_m)
	Adjoint transfer multipole local coefficients into local over a tree. More...
subroutine	ddx_core::tree_m2l_rotation_adj (params, constants, node_l, node_m)
	Adjoint transfer multipole local coefficients into local over a tree. More...
subroutine	ddx_core::tree_l2p (params, constants, alpha, node_l, beta, grid_v, sph_l)
	TODO. More...
subroutine	ddx_core::tree_l2p_bessel (params, constants, alpha, node_l, beta, grid_v)
	TODO. More...
subroutine	ddx_core::tree_l2p_adj (params, constants, alpha, grid_v, beta, node_l, sph_l)
	TODO. More...
subroutine	ddx_core::tree_l2p_bessel_adj (params, constants, alpha, grid_v, beta, node_l)
	TODO. More...
subroutine	ddx_core::tree_m2p (params, constants, p, alpha, sph_m, beta, grid_v)
	TODO. More...
subroutine	ddx_core::tree_m2p_bessel (params, constants, p, alpha, sph_p, sph_m, beta, grid_v)
	TODO. More...
subroutine	ddx_core::tree_m2p_adj (params, constants, p, alpha, grid_v, beta, sph_m)
	TODO. More...
subroutine	ddx_core::tree_m2p_bessel_adj (params, constants, p, alpha, grid_v, beta, sph_p, sph_m)
	TODO. More...
subroutine	ddx_core::tree_m2p_bessel_nodiag_adj (params, constants, p, alpha, grid_v, beta, sph_p, sph_m)
	TODO. More...
subroutine	ddx_core::tree_grad_m2m (params, constants, sph_m, sph_m_grad, work)
	TODO. More...
subroutine	ddx_core::tree_grad_l2l (params, constants, node_l, sph_l_grad, work)
	TODO. More...
subroutine	ddx_core::get_banner (string)
	Print the ddX logo. More...
subroutine	ddx_core::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

Copyright

(c) 2020-2021 RWTH Aachen. All rights reserved.

ddX software

Core routines and parameters of the entire ddX software

Version

1.0.0

Author

Aleksandr Mikhalev

Date

2021-02-25

Definition in file ddx_core.f90.