dm_ls_scf_curvy Module Reference

density matrix optimization using exponential transformations More...

Functions/Subroutines
subroutine, public	dm_ls_curvy_optimization (ls_scf_env, energy, check_conv)
	driver routine for Head-Gordon curvy step approach
subroutine, public	deallocate_curvy_data (curvy_data)
	...

Detailed Description

density matrix optimization using exponential transformations

History

2012.05 created [Florian Schiffmann]

Author

Florian Schiffmann

Function/Subroutine Documentation

dm_ls_curvy_optimization()

subroutine, public dm_ls_scf_curvy::dm_ls_curvy_optimization	(	type(ls_scf_env_type)	ls_scf_env,
		real(kind=dp)	energy,
		logical	check_conv
	)

driver routine for Head-Gordon curvy step approach

Parameters

ls_scf_env	...
energy	...
check_conv	...

History

2012.05 created [Florian Schiffmann]

Author

Florian Schiffmann

Definition at line 57 of file dm_ls_scf_curvy.F.

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deallocate_curvy_data()

subroutine, public dm_ls_scf_curvy::deallocate_curvy_data

(

type(ls_scf_curvy_type)

curvy_data

)

...

Parameters

curvy_data

...

Definition at line 758 of file dm_ls_scf_curvy.F.

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