qs_rho_methods Module Reference

methods of the rho structure (defined in qs_rho_types) More...

Functions/Subroutines
subroutine, public	qs_rho_rebuild (rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
	rebuilds rho (if necessary allocating and initializing it)
subroutine, public	qs_rho_update_rho (rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
	updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g this works for all ground state and ground state response methods
subroutine, public	qs_rho_update_tddfpt (rho_struct, qs_env, pw_env_external, task_list_external, para_env_external, tddfpt_lri_env, tddfpt_lri_density)
	updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g
subroutine, public	qs_rho_copy (rho_input, rho_output, auxbas_pw_pool, mspin, factor)
	Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin == 1 direct copy SIZE(rho_input) == mspin == 2 direct copy of alpha and beta spin SIZE(rho_input) == 1 AND mspin == 2 copy rho/2 into alpha and beta spin.
subroutine, public	qs_rho_transfer (rho_input, rho_output, in_pw_pool, out_pw_pool)
	Allocate a density structure and fill it with data from an input structure Transfer all data to input pw_pool.
subroutine, public	qs_rho_scale_and_add_b (rhoa, rhob, alpha, beta)
	rhoa(2) = alpha*rhoa(2)+beta*rhob(1)
subroutine, public	qs_rho_scale_and_add (rhoa, rhob, alpha, beta)
	rhoa = alpha*rhoa+beta*rhob
subroutine, public	duplicate_rho_type (rho_input, rho_output, qs_env)
	Duplicates a pointer physically.
subroutine, public	allocate_rho_ao_imag_from_real (rho, qs_env)
	(Re-)allocates rho_ao_im from real part rho_ao

Detailed Description

methods of the rho structure (defined in qs_rho_types)

History

08.2002 created [fawzi] 08.2014 kpoints [JGH]

Author

Fawzi Mohamed

Function/Subroutine Documentation

qs_rho_rebuild()

subroutine, public qs_rho_methods::qs_rho_rebuild	(	type(qs_rho_type), intent(inout)	rho,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	rebuild_ao,
		logical, intent(in), optional	rebuild_grids,
		logical, intent(in), optional	admm,
		type(pw_env_type), optional, pointer	pw_env_external )

rebuilds rho (if necessary allocating and initializing it)

Parameters

rho	the rho type to rebuild (defaults to qs_envrho)
qs_env	the environment to which rho belongs
rebuild_ao	if it is necessary to rebuild rho_ao. Defaults to true.
rebuild_grids	if it in necessary to rebuild rho_r and rho_g. Defaults to false.
admm	(use aux_fit basis)
pw_env_external	external plane wave environment

History

11.2002 created replacing qs_rho_create and qs_env_rebuild_rho[fawzi]

Author

Fawzi Mohamed

Note

needs updated pw pools, s, s_mstruct and h in qs_env. The use of p to keep the structure of h (needed for the forces) is ugly and should be removed. Change so that it does not allocate a subcomponent if it is not associated and not requested?

Definition at line 99 of file qs_rho_methods.F.

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qs_rho_update_rho()

subroutine, public qs_rho_methods::qs_rho_update_rho	(	type(qs_rho_type), intent(inout)	rho_struct,
		type(qs_environment_type), pointer	qs_env,
		type(qs_rho_type), optional, pointer	rho_xc_external,
		type(local_rho_type), optional, pointer	local_rho_set,
		type(task_list_type), optional, pointer	task_list_external,
		type(task_list_type), optional, pointer	task_list_external_soft,
		type(pw_env_type), optional, pointer	pw_env_external,
		type(mp_para_env_type), optional, pointer	para_env_external )

updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g this works for all ground state and ground state response methods

Parameters

rho_struct	the rho structure that should be updated
qs_env	the qs_env rho_struct refers to the integrated charge in r space
rho_xc_external	...
local_rho_set	...
task_list_external	external task list
task_list_external_soft	external task list (soft_version)
pw_env_external	external plane wave environment
para_env_external	external MPI environment

History

08.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 378 of file qs_rho_methods.F.

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qs_rho_update_tddfpt()

subroutine, public qs_rho_methods::qs_rho_update_tddfpt	(	type(qs_rho_type), intent(inout)	rho_struct,
		type(qs_environment_type), pointer	qs_env,
		type(pw_env_type), optional, pointer	pw_env_external,
		type(task_list_type), optional, pointer	task_list_external,
		type(mp_para_env_type), optional, pointer	para_env_external,
		type(lri_environment_type), optional, pointer	tddfpt_lri_env,
		type(lri_density_type), optional, pointer	tddfpt_lri_density )

updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g

Parameters

rho_struct	the rho structure that should be updated
qs_env	the qs_env rho_struct refers to the integrated charge in r space
pw_env_external	external plane wave environment
task_list_external	external task list
para_env_external	...
tddfpt_lri_env	...
tddfpt_lri_density	...

History

08.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 680 of file qs_rho_methods.F.

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qs_rho_copy()

subroutine, public qs_rho_methods::qs_rho_copy	(	type(qs_rho_type), intent(in)	rho_input,
		type(qs_rho_type), intent(inout)	rho_output,
		type(pw_pool_type), pointer	auxbas_pw_pool,
		integer, intent(in)	mspin,
		real(kind=dp), intent(in), optional	factor )

Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin == 1 direct copy SIZE(rho_input) == mspin == 2 direct copy of alpha and beta spin SIZE(rho_input) == 1 AND mspin == 2 copy rho/2 into alpha and beta spin.

Parameters

rho_input	...
rho_output	...
auxbas_pw_pool	...
mspin	...
factor	...

Definition at line 778 of file qs_rho_methods.F.

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qs_rho_transfer()

subroutine, public qs_rho_methods::qs_rho_transfer	(	type(qs_rho_type), intent(in)	rho_input,
		type(qs_rho_type), intent(inout)	rho_output,
		type(pw_pool_type), pointer	in_pw_pool,
		type(pw_pool_type), pointer	out_pw_pool )

Allocate a density structure and fill it with data from an input structure Transfer all data to input pw_pool.

Parameters

rho_input	...
rho_output	...
in_pw_pool	...
out_pw_pool	...

Definition at line 1077 of file qs_rho_methods.F.

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qs_rho_scale_and_add_b()

subroutine, public qs_rho_methods::qs_rho_scale_and_add_b	(	type(qs_rho_type), intent(in)	rhoa,
		type(qs_rho_type), intent(in)	rhob,
		real(kind=dp), intent(in)	alpha,
		real(kind=dp), intent(in)	beta )

rhoa(2) = alpha*rhoa(2)+beta*rhob(1)

Parameters

rhoa	...
rhob	...
alpha	...
beta	...

Definition at line 1327 of file qs_rho_methods.F.

qs_rho_scale_and_add()

subroutine, public qs_rho_methods::qs_rho_scale_and_add	(	type(qs_rho_type), intent(in)	rhoa,
		type(qs_rho_type), intent(in)	rhob,
		real(kind=dp), intent(in)	alpha,
		real(kind=dp), intent(in)	beta )

rhoa = alpha*rhoa+beta*rhob

Parameters

rhoa	...
rhob	...
alpha	...
beta	...

Definition at line 1444 of file qs_rho_methods.F.

duplicate_rho_type()

subroutine, public qs_rho_methods::duplicate_rho_type	(	type(qs_rho_type), intent(inout)	rho_input,
		type(qs_rho_type), intent(inout)	rho_output,
		type(qs_environment_type), pointer	qs_env )

Duplicates a pointer physically.

Parameters

rho_input	The rho structure to be duplicated
rho_output	The duplicate rho structure
qs_env	The QS environment from which the auxiliary PW basis-set pool is taken

History

07.2005 initial create [tdk]

Author

Thomas D. Kuehne (tkueh.nosp@m.ne@p.nosp@m.hys.c.nosp@m.hem..nosp@m.ethz..nosp@m.ch)

Note

Associated pointers are deallocated, nullified pointers are NOT accepted!

Definition at line 1616 of file qs_rho_methods.F.

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allocate_rho_ao_imag_from_real()

subroutine, public qs_rho_methods::allocate_rho_ao_imag_from_real	(	type(qs_rho_type), pointer	rho,
		type(qs_environment_type), pointer	qs_env )

(Re-)allocates rho_ao_im from real part rho_ao

Parameters

rho	...
qs_env	...

Definition at line 1818 of file qs_rho_methods.F.

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