qs_o3c_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_o3c_methods
	Methods used with 3-center overlap type integrals containers.

Functions/Subroutines
subroutine, public	qs_o3c_methods::calculate_o3c_integrals (o3c, calculate_forces, matrix_p)
	...
subroutine, public	qs_o3c_methods::contract12_o3c (o3c, matrix_p)
	Contraction of 3-tensor over indices 1 and 2 (assuming symmetry) t(k) = sum_ij (ijk)*p(ij)
subroutine, public	qs_o3c_methods::contract3_o3c (o3c, vec, matrix)
	Contraction of 3-tensor over index 3 h(ij) = h(ij) + sum_k (ijk)*v(k)