Public Member Functions
procedure	update (self, mol)

Data Fields
type(pair_list)	pairs
	Locally owned atom pairs in row order.
type(ewald_cache)	charge_ewald
	Reciprocal-space cache for charge interactions.
type(ewald_cache)	multipole_ewald
	Reciprocal-space cache for multipole interactions.
real(wp)	alpha
real(wp)	alpha_multipole
type(wignerseitz_cell)	wsc
real(wp), dimension(:, :, :), allocatable	local_amat
	Contiguous local blocks, packed once per geometry for SCF contractions.
real(wp), dimension(:, :, :), allocatable	local_sd
	Charge-dipole blocks (3, 2, npair); multipole on row atom (1) or neighbour (2).
real(wp), dimension(:, :, :), allocatable	local_dd
	Dipole-dipole blocks (3, 3, npair), with row-atom components first.
real(wp), dimension(:, :, :), allocatable	local_sq
	Charge-quadrupole blocks (6, 2, npair), with the same directions as local_sd Components are xx, xy, yy, xz, yz, zz, with doubled mixed products.
real(wp), dimension(:), allocatable	vvec
real(wp), dimension(:), allocatable	cn
logical	cn_derivs_valid = .false.
	Whether coordination-number derivatives match the current geometry.
real(wp), dimension(:, :, :), allocatable	dcndr
real(wp), dimension(:, :, :), allocatable	dcndl
real(wp), dimension(:), allocatable	mrad
real(wp), dimension(:), allocatable	dmrdcn

Member Function/Subroutine Documentation

◆ update()

procedure tblite_coulomb_cache::coulomb_cache::update	(	class(coulomb_cache), intent(inout)	self,
		type(structure_type), intent(in)	mol )

Parameters

[in,out]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data

The documentation for this type was generated from the following file: