tblite_integral_diat_trafo::diat_trafo_cache Type Reference

Thread-private reusable cache for one atom-pair scaling. More...

Data Fields
integer	maxlj = 0
	Maximum angular momentum on atom j.
integer	maxli = 0
	Maximum angular momentum on atom i.
integer	dimj = 1
	Dimension of the block on atom j.
integer	dimi = 1
	Dimension of the block on atom i.
integer	active_l = 0
	Angular momentum of the smaller side used for projection.
logical	left = .true.
	Apply the operator from the left (atom j) or from the right (atom i).
logical	active = .false.
	Bond axis exists, otherwise no scaling is applied.
real(wp), dimension(3)	n = 0.0_wp
	Unit vector along the bond axis.
real(wp), dimension(3, 3)	dn = 0.0_wp
	Derivative of the unit vector, dn(:, ic) = d n / d vec(ic).
real(wp), dimension(max_diat_dim, max_diat_dim)	op = 0.0_wp
	Scaling operator.
real(wp), dimension(max_diat_dim, max_diat_dim)	dop = 0.0_wp
	Derivative of the scaling operator for one Cartesian component.
real(wp), dimension(max_diat_dim, max_diat_dim)	tmp = 0.0_wp
	General temporary multiplication intermediate to avoid repeated allocation.

Detailed Description

Thread-private reusable cache for one atom-pair scaling.

---

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

• /home/runner/work/tblite/tblite/src/tblite/integral/diat_trafo.f90