qs_kinetic Module Reference

Calculation of kinetic energy matrix and forces. More...

Functions/Subroutines
subroutine, public	build_kinetic_matrix (ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, eps_filter, nderivative)
	Calculation of the kinetic energy matrix over Cartesian Gaussian functions.

Detailed Description

Calculation of kinetic energy matrix and forces.

History

JGH: from core_hamiltonian simplify further [7.2014]

Author

Juerg Hutter

Function/Subroutine Documentation

build_kinetic_matrix()

subroutine, public qs_kinetic::build_kinetic_matrix	(	type(qs_ks_env_type), pointer	ks_env,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_t,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrixkp_t,
		character(len=*), intent(in), optional	matrix_name,
		character(len=*), intent(in)	basis_type,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		logical, intent(in), optional	calculate_forces,
		type(dbcsr_type), optional, pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrixkp_p,
		real(kind=dp), intent(in), optional	eps_filter,
		integer, intent(in), optional	nderivative
	)

Calculation of the kinetic energy matrix over Cartesian Gaussian functions.

Parameters

ks_env	the QS environment
matrix_t	The kinetic energy matrix to be calculated (optional)
matrixkp_t	The kinetic energy matrices to be calculated (kpoints,optional)
matrix_name	The name of the matrix (i.e. for output)
basis_type	basis set to be used
sab_nl	pair list (must be consistent with basis sets!)
calculate_forces	(optional) ...
matrix_p	density matrix for force calculation (optional)
matrixkp_p	density matrix for force calculation with kpoints (optional)
eps_filter	Filter final matrix (optional)
nderivative	The number of calculated derivatives

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 kpoints [08.2014] JGH Include the derivatives [2021] SL, ED

Author

JGH

Version

1.0

Definition at line 98 of file qs_kinetic.F.

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