lri_ks_methods Module Reference

routines that build the Kohn-Sham matrix for the LRIGPW and xc parts More...

Functions/Subroutines
subroutine, public	calculate_lri_ks_matrix (lri_env, lri_v_int, h_matrix, atomic_kind_set, cell_to_index)
	update of LRIGPW KS matrix
subroutine, public	calculate_ri_ks_matrix (lri_env, lri_v_int, h_matrix, s_matrix, atomic_kind_set, ispin)
	update of RIGPW KS matrix

Detailed Description

routines that build the Kohn-Sham matrix for the LRIGPW and xc parts

History

09.2013 created [Dorothea Golze]

Author

Dorothea Golze

Function/Subroutine Documentation

calculate_lri_ks_matrix()

subroutine, public lri_ks_methods::calculate_lri_ks_matrix	(	type(lri_environment_type), pointer	lri_env,
		type(lri_kind_type), dimension(:), pointer	lri_v_int,
		type(dbcsr_p_type), dimension(:), pointer	h_matrix,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer, dimension(:, :, :), optional, pointer	cell_to_index
	)

update of LRIGPW KS matrix

Parameters

lri_env	...
lri_v_int	integrals of potential * ri basis set
h_matrix	KS matrix, on entry containing the core hamiltonian
atomic_kind_set	...
cell_to_index	...

Note

including this in lri_environment_methods?

Definition at line 64 of file lri_ks_methods.F.

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calculate_ri_ks_matrix()

subroutine, public lri_ks_methods::calculate_ri_ks_matrix	(	type(lri_environment_type), pointer	lri_env,
		type(lri_kind_type), dimension(:), pointer	lri_v_int,
		type(dbcsr_type), pointer	h_matrix,
		type(dbcsr_type), pointer	s_matrix,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		integer, intent(in)	ispin
	)

update of RIGPW KS matrix

Parameters

lri_env	...
lri_v_int	integrals of potential * ri basis set
h_matrix	KS matrix, on entry containing the core hamiltonian
s_matrix	overlap matrix
atomic_kind_set	...
ispin	...

Note

including this in lri_environment_methods?

Definition at line 283 of file lri_ks_methods.F.

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