qs_matrix_w Module Reference

Utility subroutine for qs energy calculation. More...

Functions/Subroutines
subroutine, public	compute_matrix_w (qs_env, calc_forces, include_lowdin_forces)
	Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine.

Detailed Description

Utility subroutine for qs energy calculation.

History

none

Author

MK (29.10.2002)

Function/Subroutine Documentation

compute_matrix_w()

subroutine, public qs_matrix_w::compute_matrix_w	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calc_forces,
		logical, intent(in), optional	include_lowdin_forces )

Refactoring of qs_energies_scf. Moves computation of matrix_w into separate subroutine.

Parameters

qs_env	...
calc_forces	...
include_lowdin_forces	include the Lowdin overlap derivative before the W(k) transform

History

05.2013 created [Florian Schiffmann]

Definition at line 82 of file qs_matrix_w.F.

Here is the call graph for this function:

Here is the caller graph for this function: