superstucture that hold various representations of the density and keeps track of which ones are valid More...

Data Types
type	qs_rho_p_type

type	qs_rho_type
	keeps the density in various representations, keeping track of which ones are valid. More...

Functions/Subroutines
subroutine, public	qs_rho_create (rho)
	Allocates a new instance of rho.

subroutine, public	qs_rho_release (rho_struct)
	releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to be called when you don't want anymore a shared copy)

subroutine, public	qs_rho_clear (rho_struct)
	Deallocates all components, without deallocating rho_struct itself.

subroutine, public	qs_rho_unset_rho_ao (rho_struct)
	Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().

subroutine, public	qs_rho_get (rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
	returns info about the density described by this object. If some representation is not available an error is issued

subroutine, public	qs_rho_set (rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
	...

subroutine, public	qs_rho_clear_pwpool (rho_struct, auxbas_pw_pool)
	...

Detailed Description

superstucture that hold various representations of the density and keeps track of which ones are valid

History: 08.2002 created [fawzi] 08.2014 kpoints [JGH] 11.2014 make qs_rho_type PRIVATE [Ole Schuett] 11.2014 unified k-point and gamma-point code [Ole Schuett]

Author: Fawzi Mohamed

Function/Subroutine Documentation

◆ qs_rho_create()

subroutine, public qs_rho_types::qs_rho_create ( type(qs_rho_type), intent(out) rho )

Allocates a new instance of rho.

Parameters

rho ...

Author: Ole Schuett

Definition at line 100 of file qs_rho_types.F.

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◆ qs_rho_release()

subroutine, public qs_rho_types::qs_rho_release ( type(qs_rho_type), intent(inout) rho_struct )

releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to be called when you don't want anymore a shared copy)

Parameters

rho_struct the structure to retain

History: 08.2002 created [fawzi]

Author: Fawzi Mohamed

Definition at line 114 of file qs_rho_types.F.

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◆ qs_rho_clear()

subroutine, public qs_rho_types::qs_rho_clear ( type(qs_rho_type), intent(inout) rho_struct )

Deallocates all components, without deallocating rho_struct itself.

Parameters

rho_struct ...

Author: Ole Schuett

Definition at line 126 of file qs_rho_types.F.

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◆ qs_rho_unset_rho_ao()

subroutine, public qs_rho_types::qs_rho_unset_rho_ao ( type(qs_rho_type), intent(inout) rho_struct )

Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().

Parameters

rho_struct ...

Author: Ole Schuett

Definition at line 190 of file qs_rho_types.F.

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◆ qs_rho_get()

subroutine, public qs_rho_types::qs_rho_get	(	type(qs_rho_type), intent(in)	rho_struct,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_ao,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_ao_im,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	rho_ao_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	rho_ao_im_kp,
		type(pw_r3d_rs_type), dimension(:), optional, pointer	rho_r,
		type(pw_r3d_rs_type), dimension(:, :), optional, pointer	drho_r,
		type(pw_c1d_gs_type), dimension(:), optional, pointer	rho_g,
		type(pw_c1d_gs_type), dimension(:, :), optional, pointer	drho_g,
		type(pw_r3d_rs_type), dimension(:), optional, pointer	tau_r,
		type(pw_c1d_gs_type), dimension(:), optional, pointer	tau_g,
		logical, intent(out), optional	rho_r_valid,
		logical, intent(out), optional	drho_r_valid,
		logical, intent(out), optional	rho_g_valid,
		logical, intent(out), optional	drho_g_valid,
		logical, intent(out), optional	tau_r_valid,
		logical, intent(out), optional	tau_g_valid,
		real(kind=dp), dimension(:), optional, pointer	tot_rho_r,
		real(kind=dp), dimension(:), optional, pointer	tot_rho_g,
		type(pw_r3d_rs_type), optional, pointer	rho_r_sccs,
		logical, intent(out), optional	soft_valid,
		logical, intent(out), optional	complex_rho_ao
	)

returns info about the density described by this object. If some representation is not available an error is issued

Parameters

rho_struct	...
rho_ao	...
rho_ao_im	...
rho_ao_kp	...
rho_ao_im_kp	...
rho_r	...
drho_r	...
rho_g	...
drho_g	...
tau_r	...
tau_g	...
rho_r_valid	...
drho_r_valid	...
rho_g_valid	...
drho_g_valid	...
tau_r_valid	...
tau_g_valid	...
tot_rho_r	...
tot_rho_g	...
rho_r_sccs	...
soft_valid	...
complex_rho_ao	...

History: 08.2002 created [fawzi]

Author: Fawzi Mohamed

Definition at line 225 of file qs_rho_types.F.

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◆ qs_rho_set()

subroutine, public qs_rho_types::qs_rho_set	(	type(qs_rho_type), intent(inout)	rho_struct,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_ao,
		type(dbcsr_p_type), dimension(:), optional, pointer	rho_ao_im,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	rho_ao_kp,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	rho_ao_im_kp,
		type(pw_r3d_rs_type), dimension(:), optional, pointer	rho_r,
		type(pw_r3d_rs_type), dimension(:, :), optional, pointer	drho_r,
		type(pw_c1d_gs_type), dimension(:), optional, pointer	rho_g,
		type(pw_c1d_gs_type), dimension(:, :), optional, pointer	drho_g,
		type(pw_r3d_rs_type), dimension(:), optional, pointer	tau_r,
		type(pw_c1d_gs_type), dimension(:), optional, pointer	tau_g,
		logical, intent(in), optional	rho_r_valid,
		logical, intent(in), optional	drho_r_valid,
		logical, intent(in), optional	rho_g_valid,
		logical, intent(in), optional	drho_g_valid,
		logical, intent(in), optional	tau_r_valid,
		logical, intent(in), optional	tau_g_valid,
		real(kind=dp), dimension(:), optional, pointer	tot_rho_r,
		real(kind=dp), dimension(:), optional, pointer	tot_rho_g,
		type(pw_r3d_rs_type), optional, pointer	rho_r_sccs,
		logical, intent(in), optional	soft_valid,
		logical, intent(in), optional	complex_rho_ao
	)

...

Parameters

rho_struct	...
rho_ao	...
rho_ao_im	...
rho_ao_kp	...
rho_ao_im_kp	...
rho_r	...
drho_r	...
rho_g	...
drho_g	...
tau_r	...
tau_g	...
rho_r_valid	...
drho_r_valid	...
rho_g_valid	...
drho_g_valid	...
tau_r_valid	...
tau_g_valid	...
tot_rho_r	...
tot_rho_g	...
rho_r_sccs	...
soft_valid	...
complex_rho_ao	...

Author: Ole Schuett

Definition at line 304 of file qs_rho_types.F.

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◆ qs_rho_clear_pwpool()

subroutine, public qs_rho_types::qs_rho_clear_pwpool	(	type(qs_rho_type), intent(inout)	rho_struct,
		type(pw_pool_type), intent(in), pointer	auxbas_pw_pool
	)

...

Parameters

rho_struct	...
auxbas_pw_pool	...

Definition at line 361 of file qs_rho_types.F.

Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ qs_rho_create()

◆ qs_rho_release()

◆ qs_rho_clear()

◆ qs_rho_unset_rho_ao()

◆ qs_rho_get()

◆ qs_rho_set()

◆ qs_rho_clear_pwpool()