pao_param_fock Module Reference

Common framework for using eigenvectors of a Fock matrix as PAO basis. More...

Functions/Subroutines
subroutine, public	pao_calc_u_block_fock (pao, iatom, V, U, penalty, gap, evals, M1, G)
	Calculate new matrix U and optinally its gradient G. More...

Detailed Description

Common framework for using eigenvectors of a Fock matrix as PAO basis.

Author

Ole Schuett

Function/Subroutine Documentation

pao_calc_u_block_fock()

subroutine, public pao_param_fock::pao_calc_u_block_fock	(	type(pao_env_type), pointer	pao,
		integer, intent(in)	iatom,
		real(dp), dimension(:, :), pointer	V,
		real(dp), dimension(:, :), pointer	U,
		real(dp), intent(inout), optional	penalty,
		real(dp), intent(out)	gap,
		real(dp), dimension(:), intent(out), optional	evals,
		real(dp), dimension(:, :), optional, pointer	M1,
		real(dp), dimension(:, :), optional, pointer	G
	)

Calculate new matrix U and optinally its gradient G.

Parameters

pao	...
iatom	...
V	...
U	...
penalty	...
gap	...
evals	...
M1	...
G	...

Definition at line 42 of file pao_param_fock.F.

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