sirius_interface Module Reference

Interface to the SIRIUS Library. More...

Functions/Subroutines
subroutine, public	cp_sirius_init ()
	Empty implementation in case SIRIUS is not compiled in.
logical function, public	cp_sirius_is_initialized ()
	Return always .FALSE. because the Sirius library is not compiled in.
subroutine, public	cp_sirius_finalize ()
	Empty implementation in case SIRIUS is not compiled in.
subroutine, public	cp_sirius_create_env (pwdft_env)
	Empty implementation in case SIRIUS is not compiled in.
subroutine, public	cp_sirius_energy_force (pwdft_env, calculate_forces, calculate_stress)
	Empty implementation in case SIRIUS is not compiled in.
subroutine, public	cp_sirius_update_context (pwdft_env)
	Empty implementation in case SIRIUS is not compiled in.

Detailed Description

Interface to the SIRIUS Library.

History

07.2018 initial create

Author

JHU

Empty implementation in case SIRIUS is not compiled in.

Function/Subroutine Documentation

cp_sirius_init()

subroutine, public sirius_interface::cp_sirius_init

Empty implementation in case SIRIUS is not compiled in.

Definition at line 998 of file sirius_interface.F.

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cp_sirius_is_initialized()

logical function, public sirius_interface::cp_sirius_is_initialized

Return always .FALSE. because the Sirius library is not compiled in.

Returns

Return the initialisation status of the Sirius library as boolean

Definition at line 1005 of file sirius_interface.F.

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cp_sirius_finalize()

subroutine, public sirius_interface::cp_sirius_finalize

Empty implementation in case SIRIUS is not compiled in.

Definition at line 1012 of file sirius_interface.F.

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cp_sirius_create_env()

subroutine, public sirius_interface::cp_sirius_create_env

(

type(pwdft_environment_type), pointer

pwdft_env

)

Empty implementation in case SIRIUS is not compiled in.

Parameters

pwdft_env

...

Definition at line 1019 of file sirius_interface.F.

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cp_sirius_energy_force()

subroutine, public sirius_interface::cp_sirius_energy_force	(	type(pwdft_environment_type), pointer	pwdft_env,
		logical	calculate_forces,
		logical	calculate_stress
	)

Empty implementation in case SIRIUS is not compiled in.

Parameters

pwdft_env	...
calculate_forces	...
calculate_stress	...

Definition at line 1032 of file sirius_interface.F.

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cp_sirius_update_context()

subroutine, public sirius_interface::cp_sirius_update_context

(

type(pwdft_environment_type), pointer

pwdft_env

)

Empty implementation in case SIRIUS is not compiled in.

Parameters

pwdft_env

...

Definition at line 1046 of file sirius_interface.F.

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