qs_linres_atom_current Module Reference

given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operators, here the current density vector (jx, jy, jz) is computed for the 3 directions of the magnetic field (Bx, By, Bz) More...

Functions/Subroutines
subroutine, public	calculate_jrho_atom_coeff (qs_env, current_env, mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, ib, idir)
	Calculate the expansion coefficients for the atomic terms of the current densitiy in GAPW.
subroutine, public	calculate_jrho_atom_rad (qs_env, current_env, idir)
	...
subroutine, public	calculate_jrho_atom (current_env, qs_env, ib, idir)
	...

Detailed Description

given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operators, here the current density vector (jx, jy, jz) is computed for the 3 directions of the magnetic field (Bx, By, Bz)

History

created 02-2006 [MI]

Author

MI

Function/Subroutine Documentation

calculate_jrho_atom_coeff()

subroutine, public qs_linres_atom_current::calculate_jrho_atom_coeff	(	type(qs_environment_type), pointer	qs_env,
		type(current_env_type)	current_env,
		type(dbcsr_p_type), dimension(:), pointer	mat_d0,
		type(dbcsr_p_type), dimension(:), pointer	mat_jp,
		type(dbcsr_p_type), dimension(:), pointer	mat_jp_rii,
		type(dbcsr_p_type), dimension(:), pointer	mat_jp_riii,
		integer, intent(in)	ib,
		integer, intent(in)	idir
	)

Calculate the expansion coefficients for the atomic terms of the current densitiy in GAPW.

Parameters

qs_env	...
current_env	...
mat_d0	...
mat_jp	...
mat_jp_rii	...
mat_jp_riii	...
iB	...
idir	...

History

07.2006 created [MI] 02.2009 using new setup of projector-basis overlap [jgh] 08.2016 add OpenMP [EPCC] 09.2016 use automatic arrays [M Tucker]

Definition at line 106 of file qs_linres_atom_current.F.

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calculate_jrho_atom_rad()

subroutine, public qs_linres_atom_current::calculate_jrho_atom_rad	(	type(qs_environment_type), pointer	qs_env,
		type(current_env_type)	current_env,
		integer, intent(in)	idir
	)

...

Parameters

qs_env	...
current_env	...
idir	...

Definition at line 625 of file qs_linres_atom_current.F.

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calculate_jrho_atom()

subroutine, public qs_linres_atom_current::calculate_jrho_atom	(	type(current_env_type)	current_env,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	ib,
		integer, intent(in)	idir
	)

...

Parameters

current_env	...
qs_env	...
iB	...
idir	...

Definition at line 1398 of file qs_linres_atom_current.F.

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