dft_plus_u Module Reference

Add the DFT+U contribution to the Hamiltonian matrix. More...

Functions/Subroutines
subroutine, public	plus_u (qs_env, matrix_h, matrix_w)
	Add the DFT+U contribution to the Hamiltonian matrix. Wrapper routine for all "+U" methods.

Detailed Description

Add the DFT+U contribution to the Hamiltonian matrix.

The implemented methods refers to:
S. L. Dudarev, D. Nguyen Manh, and A. P. Sutton, Philos. Mag. B 75, 613 (1997)
S. L. Dudarev et al., Phys. Rev. B 57, 1505 (1998)

Author

Matthias Krack (MK)

Date

14.01.2008

Version

1.0

Function/Subroutine Documentation

plus_u()

subroutine, public dft_plus_u::plus_u	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_h,
		type(dbcsr_p_type), dimension(:), optional, pointer	matrix_w
	)

Add the DFT+U contribution to the Hamiltonian matrix.
Wrapper routine for all "+U" methods.

Parameters

[in]	qs_env	Quickstep environment
[in,out]	matrix_h	Hamiltonian matrices for each spin
[in,out]	matrix_w	Energy weighted density matrices for each spin

Date

14.01.2008

Author

Matthias Krack (MK)

Version

1.0

Definition at line 98 of file dft_plus_u.F.

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