cp_ddapc_types Module Reference

contains information regarding the decoupling/recoupling method of Bloechl More...

Data Types
type	cp_ddapc_ewald_type
type	cp_ddapc_type

Functions/Subroutines
subroutine, public	cp_ddapc_create (cp_para_env, cp_ddapc_env, cp_ddapc_ewald, particle_set, radii, cell, super_cell, rho_tot_g, gcut, iw2, vol, force_env_section)
	...
subroutine, public	cp_ddapc_release (cp_ddapc_env)
	...
subroutine, public	cp_ddapc_ewald_create (cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
	...
subroutine, public	cp_ddapc_ewald_release (cp_ddapc_ewald)
	...

Detailed Description

contains information regarding the decoupling/recoupling method of Bloechl

Author

Teodoro Laino

Function/Subroutine Documentation

cp_ddapc_create()

subroutine, public cp_ddapc_types::cp_ddapc_create	(	type(mp_para_env_type), pointer	cp_para_env,
		type(cp_ddapc_type), intent(out)	cp_ddapc_env,
		type(cp_ddapc_ewald_type), pointer	cp_ddapc_ewald,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), pointer	radii,
		type(cell_type), pointer	cell,
		type(cell_type), pointer	super_cell,
		type(pw_c1d_gs_type), intent(in)	rho_tot_g,
		real(kind=dp), intent(in)	gcut,
		integer, intent(in)	iw2,
		real(kind=dp), intent(in)	vol,
		type(section_vals_type), pointer	force_env_section
	)

...

Parameters

cp_para_env	...
cp_ddapc_env	...
cp_ddapc_ewald	...
particle_set	...
radii	...
cell	...
super_cell	...
rho_tot_g	...
gcut	...
iw2	...
Vol	...
force_env_section	...

Author

Tedoro Laino

Note

NB receive cp_para_env to pass down to parallelized ewald_ddapc_pot()

Definition at line 96 of file cp_ddapc_types.F.

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cp_ddapc_release()

subroutine, public cp_ddapc_types::cp_ddapc_release

(

type(cp_ddapc_type), intent(inout)

cp_ddapc_env

)

...

Parameters

cp_ddapc_env

...

History

none

Author

Teodoro Laino - [tlaino]

Definition at line 180 of file cp_ddapc_types.F.

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cp_ddapc_ewald_create()

subroutine, public cp_ddapc_types::cp_ddapc_ewald_create	(	type(cp_ddapc_ewald_type), pointer	cp_ddapc_ewald,
		logical, intent(in)	qmmm_decoupl,
		type(cell_type), pointer	qm_cell,
		type(section_vals_type), pointer	force_env_section,
		type(section_vals_type), pointer	subsys_section,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

cp_ddapc_ewald	...
qmmm_decoupl	...
qm_cell	...
force_env_section	...
subsys_section	...
para_env	...

History

none

Author

Teodoro Laino - [tlaino]

Definition at line 219 of file cp_ddapc_types.F.

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cp_ddapc_ewald_release()

subroutine, public cp_ddapc_types::cp_ddapc_ewald_release

(

type(cp_ddapc_ewald_type), pointer

cp_ddapc_ewald

)

...

Parameters

cp_ddapc_ewald

...

History

none

Author

Teodoro Laino - [tlaino]

Definition at line 405 of file cp_ddapc_types.F.

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