se_fock_matrix Module Reference

Calculation of the Fock matrix for SE methods. More...

Functions/Subroutines
subroutine, public	build_se_fock_matrix (qs_env, calculate_forces, just_energy)
	Construction of the Fock matrix for NDDO methods.

Detailed Description

Calculation of the Fock matrix for SE methods.

Author

JGH and TLAINO

History

Teodoro Laino (04.2008) [tlaino] - University of Zurich : d-orbitals Teodoro Laino (09.2008) [tlaino] - University of Zurich : Speed-up Teodoro Laino (09.2008) [tlaino] - University of Zurich : Periodic SE Teodoro Laino (05.2009) [tlaino] - Split and module reorganization

Function/Subroutine Documentation

build_se_fock_matrix()

subroutine, public se_fock_matrix::build_se_fock_matrix	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	just_energy
	)

Construction of the Fock matrix for NDDO methods.

Parameters

qs_env	...
calculate_forces	...
just_energy	...

History

• Teodoro Laino [tlaino] (05.2009) - Split and module reorganization

Author

JGH

Definition at line 80 of file se_fock_matrix.F.

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