mtlr_u_j_methods Module Reference

Driver for self-consistent minimum tracking linear response U and J calculations. More...

Functions/Subroutines
subroutine, public	do_mtlr_u_j (force_env)
	Driver for self-consistent MTLR U/J iteration. Each outer iteration performs: 1) one standard ENERGY SCF 2) one MTLR evaluation of U and J 3) one update of the Hubbard parameters until U and J are converged. using a method based on Lowdin charges.

Detailed Description

Driver for self-consistent minimum tracking linear response U and J calculations.

Author

Ziwei Chai

Date

29.07.2026

Version

1.0

Function/Subroutine Documentation

do_mtlr_u_j()

subroutine, public mtlr_u_j_methods::do_mtlr_u_j

(

type(force_env_type), intent(inout), pointer

force_env

)

Driver for self-consistent MTLR U/J iteration. Each outer iteration performs: 1) one standard ENERGY SCF 2) one MTLR evaluation of U and J 3) one update of the Hubbard parameters until U and J are converged. using a method based on Lowdin charges.

\[Q = S^{1/2} P S^{1/2}\]

where P and S are the density and the overlap matrix, respectively.

Parameters

[in,out]

force_env

...

Date

29.07.2026

Author

Ziwei Chai

Version

1.0

Definition at line 58 of file mtlr_u_j_methods.F.

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