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

Classes
struct	qs_rho_type
	keeps the density in various representations, keeping track of which ones are valid. More...
struct	qs_rho_p_type
Functions
subroutine, public	qs_rho_retain (rho_struct, error)
	retains a rho_struct by increasing the reference count by one (to be called when you want to keep a shared copy)
subroutine, public	qs_rho_release (rho_struct, error)
	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_did_change (rho_struct, rho_r_valid, drho_r_valid, tau_r_valid, rho_g_valid, drho_g_valid, tau_g_valid, error)
	this function should be called wehn something changes to update the internal status
subroutine, public	qs_rho_get (rho_struct, rho_ao, 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, rebuild_each, tot_rho_r, soft_valid, error)
	returns info about the density described by this object. If some representation is not available an error is issued
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'qs_rho_types'

Detailed Description

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

History: 08.2002 created [fawzi]

Author:: Fawzi Mohamed

Function Documentation

subroutine,public qs_rho_types::qs_rho_did_change	(	TYPE(qs_rho_type),pointer	rho_struct,
		LOGICAL,intent(in),optional	rho_r_valid,
		LOGICAL,intent(in),optional	drho_r_valid,
		LOGICAL,intent(in),optional	tau_r_valid,
		LOGICAL,intent(in),optional	rho_g_valid,
		LOGICAL,intent(in),optional	drho_g_valid,
		LOGICAL,intent(in),optional	tau_g_valid,
		TYPE(cp_error_type),intent(inout)	error
	)

this function should be called wehn something changes to update the internal status

Parameters:

rho_struct	the density structure that changed
rho_r_valid,rho_g_valid,tau_r_valid,tau_g_valid,:	actual valid representations
error	variable to control error logging, stopping,... see module cp_error_handling

History: 08.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 211 of file qs_rho_types.f90.

References error.

subroutine,public qs_rho_types::qs_rho_get	(	TYPE(qs_rho_type),pointer	rho_struct,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	rho_ao,
		TYPE(pw_p_type),dimension(:),optional,pointer	rho_r,
		TYPE(pw_p_type),dimension(:),optional,pointer	drho_r,
		TYPE(pw_p_type),dimension(:),optional,pointer	rho_g,
		TYPE(pw_p_type),dimension(:),optional,pointer	drho_g,
		TYPE(pw_p_type),dimension(:),optional,pointer	tau_r,
		TYPE(pw_p_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,
		INTEGER,intent(out),optional	rebuild_each,
		REAL(KIND=dp),dimension(:),optional,pointer	tot_rho_r,
		LOGICAL,intent(out),optional	soft_valid,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

error variable to control error logging, stopping,... see module cp_error_handling For the other inputs the qs_rho_type attributes

History: 08.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 248 of file qs_rho_types.f90.

References error.

Referenced by qs_linres_methods::apply_op_2(), harris_force::harris_calc_nsc_force(), harris_functional::harris_eigenvalue_calculation(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff(), qs_linres_methods::kpp1_check_i_alloc(), qs_kpp1_env_methods::kpp1_check_i_alloc(), and qs_wf_history_methods::wfs_update().

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subroutine,public qs_rho_types::qs_rho_release	(	TYPE(qs_rho_type),pointer	rho_struct,
		TYPE(cp_error_type),intent(inout)	error
	)

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: