ddx_constants.f90 File Reference

Go to the source code of this file.

Data Types
type	ddx_constants::ddx_constants_type
	Container for precomputed constants. More...

Modules
module	ddx_constants
	Run-time constants.

Functions/Subroutines
subroutine	ddx_constants::constants_init (params, constants, ddx_error)
	Compute all necessary constants. More...
subroutine	ddx_constants::build_itrnl (constants, params, ddx_error)
	Build the transposed neighbor list. More...
subroutine	ddx_constants::build_l (constants, params, ddx_error)
	Allocate and build the ddCOSMO sparse matrix, only if incore is set. More...
subroutine	ddx_constants::build_b (constants, params, ddx_error)
	Allocate and build the HSP sparse matrix, only if incore is set. More...
subroutine	ddx_constants::mkpmat (params, constants, isph, pmat)
	Computation of P_chi. More...
subroutine	ddx_constants::constants_geometry_init (params, constants, ddx_error)
	Initialize geometry-related constants like list of neighbouring spheres. More...
subroutine	ddx_constants::neighbor_list_init (params, constants, ddx_error)
	Build the neighbor list using a N^2 code. More...
subroutine	ddx_constants::neighbor_list_init_fmm (params, constants, ddx_error)
	Build the neighbor list using a linear scaling code (only if FMMs are enabled) More...
real(dp) function	ddx_constants::fsw (t, se, eta)
	Switching function. More...
real(dp) function	ddx_constants::dfsw (t, se, eta)
	Derivative of a switching function. More...
subroutine	ddx_constants::mkprec (lmax, nbasis, nsph, ngrid, eps, ui, wgrid, vgrid, vgrid_nbasis, rx_prc, ddx_error)
	Compute preconditioner assemble the diagonal blocks of the reps matrix then invert them to build the preconditioner. More...
subroutine	ddx_constants::tree_rib_build (nsph, csph, rsph, order, cluster, children, parent, cnode, rnode, snode, ddx_error)
	Build a recursive inertial binary tree. More...
subroutine	ddx_constants::tree_rib_node_bisect (nsph, csph, n, order, div, ddx_error)
	Divide given cluster of spheres into two subclusters by inertial bisection. More...
subroutine	ddx_constants::tree_get_farnear_work (n, children, cnode, rnode, lwork, iwork, jwork, work, nnfar, nfar, nnnear, nnear)
	Find near and far admissible pairs of tree nodes and store it in work array. More...
subroutine	ddx_constants::tree_get_farnear (jwork, lwork, work, n, nnfar, nfar, sfar, far, nnnear, nnear, snear, near)
	Get near and far admissible pairs from work array of tree_get_farnear_work Works only for binary tree. More...
subroutine	ddx_constants::constants_free (constants, ddx_error)
	Deallocate the constants. More...

Detailed Description

Copyright

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

ddX software

This file contains the type ddx_constants_type to hold all required run-time constants and routines to actually compute these constants. These constants include scaling factors for spherical harmonics, certain combinatorial numbers, hierarchical trees for the FMM and so on. Everything that can be precomputed to reduce ddX timings shall be stored in the ddx_constants_type.

Version

1.0.0

Author

Aleksandr Mikhalev

Date

2021-06-15

Definition in file ddx_constants.f90.