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. More...
subroutine, public	cp_sirius_finalize ()
	Empty implementation in case SIRIUS is not compiled in. More...
subroutine, public	cp_sirius_create_env (pwdft_env)
	Empty implementation in case SIRIUS is not compiled in. More...
subroutine, public	cp_sirius_energy_force (pwdft_env, calculate_forces, calculate_stress)
	Empty implementation in case SIRIUS is not compiled in. More...
subroutine, public	cp_sirius_update_context (pwdft_env)
	Empty implementation in case SIRIUS is not compiled in. More...

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 896 of file sirius_interface.F.

cp_sirius_finalize()

subroutine, public sirius_interface::cp_sirius_finalize

Empty implementation in case SIRIUS is not compiled in.

Definition at line 902 of file sirius_interface.F.

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 909 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 922 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 936 of file sirius_interface.F.

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