pao_main Module Reference

Main module for the PAO method. More...

Functions/Subroutines
subroutine, public	pao_init (qs_env, ls_scf_env)
	Initialize the PAO environment.
subroutine, public	pao_optimization_start (qs_env, ls_scf_env)
	Start a PAO optimization run.
subroutine, public	pao_update (qs_env, ls_scf_env, pao_is_done)
	Called after the SCF optimization, updates the PAO basis.
subroutine, public	pao_post_scf (qs_env, ls_scf_env, pao_is_done)
	Calculate PAO forces and store density matrix for future ASPC extrapolations.
subroutine, public	pao_optimization_end (ls_scf_env)
	Finish a PAO optimization run.

Detailed Description

Main module for the PAO method.

Author

Ole Schuett

Function/Subroutine Documentation

pao_init()

subroutine, public pao_main::pao_init	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env
	)

Initialize the PAO environment.

Parameters

qs_env	...
ls_scf_env	...

Definition at line 76 of file pao_main.F.

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pao_optimization_start()

subroutine, public pao_main::pao_optimization_start	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env
	)

Start a PAO optimization run.

Parameters

qs_env	...
ls_scf_env	...

Definition at line 110 of file pao_main.F.

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pao_update()

subroutine, public pao_main::pao_update	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		logical, intent(out)	pao_is_done
	)

Called after the SCF optimization, updates the PAO basis.

Parameters

qs_env	...
ls_scf_env	...
pao_is_done	...

Definition at line 191 of file pao_main.F.

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pao_post_scf()

subroutine, public pao_main::pao_post_scf	(	type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type), target	ls_scf_env,
		logical, intent(in)	pao_is_done
	)

Calculate PAO forces and store density matrix for future ASPC extrapolations.

Parameters

qs_env	...
ls_scf_env	...
pao_is_done	...

Definition at line 326 of file pao_main.F.

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pao_optimization_end()

subroutine, public pao_main::pao_optimization_end

(

type(ls_scf_env_type), target

ls_scf_env

)

Finish a PAO optimization run.

Parameters

ls_scf_env

...

Definition at line 357 of file pao_main.F.

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