mao_optimizer Module Reference

Calculate MAO's and analyze wavefunctions. More...

Functions/Subroutines
subroutine, public	mao_optimize (mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, eps1, iolevel, iw)
	...

Detailed Description

Calculate MAO's and analyze wavefunctions.

History

03.2016 created [JGH] 12.2016 split into four modules [JGH]

Author

JGH

Function/Subroutine Documentation

mao_optimize()

subroutine, public mao_optimizer::mao_optimize	(	type(dbcsr_p_type), dimension(:), pointer	mao_coef,
		type(dbcsr_p_type), dimension(:), pointer	matrix_q,
		type(dbcsr_p_type), dimension(:), pointer	matrix_smm,
		real(kind=dp), dimension(:), intent(in)	electra,
		integer, intent(in)	max_iter,
		real(kind=dp), intent(in)	eps_grad,
		real(kind=dp), intent(in)	eps1,
		integer, intent(in)	iolevel,
		integer, intent(in)	iw
	)

...

Parameters

mao_coef	...
matrix_q	...
matrix_smm	...
electra	...
max_iter	...
eps_grad	...
eps1	...
iolevel	...
iw	...

Definition at line 54 of file mao_optimizer.F.

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