qs_o3c_methods Module Reference

Methods used with 3-center overlap type integrals containers. More...

Functions/Subroutines
subroutine, public	calculate_o3c_integrals (o3c, calculate_forces, matrix_p)
	...
subroutine, public	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	contract3_o3c (o3c, vec, matrix)
	Contraction of 3-tensor over index 3 h(ij) = h(ij) + sum_k (ijk)*v(k)

Detailed Description

Methods used with 3-center overlap type integrals containers.

History

• none
• 11.2018 fixed OMP race condition in contract3_o3c routine (A.Bussy)

Function/Subroutine Documentation

calculate_o3c_integrals()

subroutine, public qs_o3c_methods::calculate_o3c_integrals	(	type(o3c_container_type), pointer	o3c,
		logical, intent(in), optional	calculate_forces,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_p
	)

...

Parameters

o3c	...
calculate_forces	...
matrix_p	...

Definition at line 47 of file qs_o3c_methods.F.

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contract12_o3c()

subroutine, public qs_o3c_methods::contract12_o3c	(	type(o3c_container_type), pointer	o3c,
		type(dbcsr_p_type), dimension(:), pointer	matrix_p
	)

Contraction of 3-tensor over indices 1 and 2 (assuming symmetry) t(k) = sum_ij (ijk)*p(ij)

Parameters

o3c	...
matrix_p	...

Definition at line 314 of file qs_o3c_methods.F.

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contract3_o3c()

subroutine, public qs_o3c_methods::contract3_o3c	(	type(o3c_container_type), pointer	o3c,
		type(o3c_vec_type), dimension(:), pointer	vec,
		type(dbcsr_type)	matrix
	)

Contraction of 3-tensor over index 3 h(ij) = h(ij) + sum_k (ijk)*v(k)

Parameters

o3c	...
vec	...
matrix	...

Definition at line 396 of file qs_o3c_methods.F.

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