commutator_rkinetic Module Reference

Calculation of commutator of kinetic energy and position operator. More...

Functions/Subroutines
subroutine, public	build_com_tr_matrix (matrix_tr, qs_kind_set, basis_type, sab_nl)
	Calculation of commutator [T,r] over Cartesian Gaussian functions. More...

Detailed Description

Calculation of commutator of kinetic energy and position operator.

History

JGH: from qs_kinetic

Author

Juerg Hutter

Function/Subroutine Documentation

build_com_tr_matrix()

subroutine, public commutator_rkinetic::build_com_tr_matrix	(	type(dbcsr_p_type), dimension(:), pointer	matrix_tr,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		character(len=*), intent(in)	basis_type,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl
	)

Calculation of commutator [T,r] over Cartesian Gaussian functions.

Parameters

matrix_tr	...
qs_kind_set	...
basis_type	basis set to be used
sab_nl	pair list (must be consistent with basis sets!)

Date

11.10.2010

History

Ported from qs_overlap, replaces code in build_core_hamiltonian Refactoring [07.2014] JGH Simplify options and use new kinetic energy integral routine Adapted from qs_kinetic [07.2016]

Author

JGH

Version

1.0

Definition at line 68 of file commutator_rkinetic.F.

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