pwdft_environment Module Reference

Methods and functions on the PWDFT environment. More...

Functions/Subroutines
subroutine, public	pwdft_init (pwdft_env, root_section, para_env, force_env_section, subsys_section, use_motion_section)
	Initialize the pwdft environment. More...
subroutine, public	pwdft_calc_energy_force (pwdft_env, calculate_forces, calculate_stress)
	Calculate energy and forces within the PWDFT/SIRIUS code. More...

Detailed Description

Methods and functions on the PWDFT environment.

History

07.2018 initial create

Author

JHU

Function/Subroutine Documentation

pwdft_init()

subroutine, public pwdft_environment::pwdft_init	(	type(pwdft_environment_type), pointer	pwdft_env,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	force_env_section,
		type(section_vals_type), pointer	subsys_section,
		logical, intent(in)	use_motion_section
	)

Initialize the pwdft environment.

Parameters

pwdft_env	The pwdft environment to retain
root_section	...
para_env	...
force_env_section	...
subsys_section	...
use_motion_section	...

History

03.2018 initial create

Author

JHU

Definition at line 79 of file pwdft_environment.F.

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pwdft_calc_energy_force()

subroutine, public pwdft_environment::pwdft_calc_energy_force	(	type(pwdft_environment_type), pointer	pwdft_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in)	calculate_stress
	)

Calculate energy and forces within the PWDFT/SIRIUS code.

Parameters

pwdft_env	The pwdft environment to retain
calculate_forces	...
calculate_stress	...

History

03.2018 initial create

Author

JHU

Definition at line 209 of file pwdft_environment.F.

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