se_core_matrix Module Reference

Calculation of the Hamiltonian integral matrix <a|H|b> for semi-empirical methods. More...

Functions/Subroutines
subroutine, public	build_se_core_matrix (qs_env, para_env, calculate_forces)
	...

Detailed Description

Calculation of the Hamiltonian integral matrix <a|H|b> for semi-empirical methods.

Author

JGH

Function/Subroutine Documentation

build_se_core_matrix()

subroutine, public se_core_matrix::build_se_core_matrix	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
para_env	...
calculate_forces	...

Definition at line 79 of file se_core_matrix.F.

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