pwdft_environment_types Module Reference

The type definitions for the PWDFT environment. More...

Data Types
type	pwdft_energy_type
	The PWDFT energy type. More...
type	pwdft_environment_type
	The PWDFT environment type. More...

Functions/Subroutines
subroutine, public	pwdft_env_release (pwdft_env)
	Releases the given pwdft environment.
subroutine, public	pwdft_env_get (pwdft_env, pwdft_input, force_env_input, xc_input, cp_subsys, qs_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
	Returns various attributes of the pwdft environment.
subroutine, public	pwdft_env_set (pwdft_env, pwdft_input, force_env_input, xc_input, qs_subsys, cp_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
	Sets various attributes of the pwdft environment.
subroutine, public	pwdft_env_create (pwdft_env)
	Creates the pwdft environment.

Detailed Description

The type definitions for the PWDFT environment.

History

07.2018 initial create

Author

JHU

Function/Subroutine Documentation

pwdft_env_release()

subroutine, public pwdft_environment_types::pwdft_env_release

(

type(pwdft_environment_type), intent(inout)

pwdft_env

)

Releases the given pwdft environment.

Parameters

pwdft_env

The pwdft environment to release

History

07.2018 initial create

Author

JHU

Definition at line 100 of file pwdft_environment_types.F.

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pwdft_env_get()

subroutine, public pwdft_environment_types::pwdft_env_get	(	type(pwdft_environment_type), intent(in)	pwdft_env,
		type(section_vals_type), optional, pointer	pwdft_input,
		type(section_vals_type), optional, pointer	force_env_input,
		type(section_vals_type), optional, pointer	xc_input,
		type(cp_subsys_type), optional, pointer	cp_subsys,
		type(qs_subsys_type), optional, pointer	qs_subsys,
		type(mp_para_env_type), optional, pointer	para_env,
		type(pwdft_energy_type), optional, pointer	energy,
		real(kind=dp), dimension(:, :), optional, pointer	forces,
		real(kind=dp), dimension(3, 3), optional	stress,
		type(c_ptr), optional	sctx,
		type(c_ptr), optional	gs_handler,
		type(c_ptr), optional	ks_handler )

Returns various attributes of the pwdft environment.

Parameters

pwdft_env	The enquired pwdft environment
pwdft_input	...
force_env_input	...
xc_input	...
cp_subsys	...
qs_subsys	...
para_env	...
energy	...
forces	...
stress	...
sctx	...
gs_handler	...
ks_handler	...

History

07.2018 initial create

Author

JHU

Definition at line 144 of file pwdft_environment_types.F.

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pwdft_env_set()

subroutine, public pwdft_environment_types::pwdft_env_set	(	type(pwdft_environment_type), intent(inout)	pwdft_env,
		type(section_vals_type), optional, pointer	pwdft_input,
		type(section_vals_type), optional, pointer	force_env_input,
		type(section_vals_type), optional, pointer	xc_input,
		type(qs_subsys_type), optional, pointer	qs_subsys,
		type(cp_subsys_type), optional, pointer	cp_subsys,
		type(mp_para_env_type), optional, pointer	para_env,
		type(pwdft_energy_type), optional, pointer	energy,
		real(kind=dp), dimension(:, :), optional, pointer	forces,
		real(kind=dp), dimension(3, 3), optional	stress,
		type(c_ptr), optional	sctx,
		type(c_ptr), optional	gs_handler,
		type(c_ptr), optional	ks_handler )

Sets various attributes of the pwdft environment.

Parameters

pwdft_env	The enquired pwdft environment
pwdft_input	...
force_env_input	...
xc_input	...
qs_subsys	...
cp_subsys	...
para_env	...
energy	...
forces	...
stress	...
sctx	...
gs_handler	...
ks_handler	...

History

07.2018 initial create

Author

JHU

Note

For possible missing arguments see the attributes of pwdft_environment_type

Definition at line 205 of file pwdft_environment_types.F.

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pwdft_env_create()

subroutine, public pwdft_environment_types::pwdft_env_create

(

type(pwdft_environment_type), intent(out)

pwdft_env

)

Creates the pwdft environment.

Parameters

pwdft_env

The pwdft environment to be created

History

07.2018 initial create

Author

JHU

Definition at line 292 of file pwdft_environment_types.F.

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