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

Functions/Subroutines
subroutine, public	pwdft_env_release (pwdft_env)
	Releases the given pwdft environment (see doc/ReferenceCounting.html) More...

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. More...

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. More...

subroutine, public	pwdft_env_create (pwdft_env)
	Creates the pwdft environment. More...

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 (see doc/ReferenceCounting.html)

Parameters

pwdft_env The pwdft environment to release

History: 07.2018 initial create

Author: JHU

Definition at line 99 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 143 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 204 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 291 of file pwdft_environment_types.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ pwdft_env_release()

◆ pwdft_env_get()

◆ pwdft_env_set()

◆ pwdft_env_create()