Functions/Subroutines
subroutine, public	fb_fltrmat_build (h_mat, s_mat, atomic_halos, trial_fns, para_env, particle_set, fermi_level, filter_temp, name, filter_mat, tolerance)
	Build the filter matrix, with MPI communications happening at each step. Less efficient on communication, but more efficient on memory usage (compared to fb_fltrmat_build_2)

subroutine, public	fb_fltrmat_build_2 (h_mat, s_mat, atomic_halos, trial_fns, para_env, particle_set, fermi_level, filter_temp, name, filter_mat, tolerance)
	Build the filter matrix, with MPI communications grouped together. More effcient on communication, less efficient on memory (compared to fb_fltrmat_build)

Function/Subroutine Documentation

◆ fb_fltrmat_build()

subroutine, public qs_fb_filter_matrix_methods::fb_fltrmat_build	(	type(dbcsr_type), pointer	h_mat,
		type(dbcsr_type), pointer	s_mat,
		type(fb_atomic_halo_list_obj), intent(in)	atomic_halos,
		type(fb_trial_fns_obj), intent(in)	trial_fns,
		type(mp_para_env_type), pointer	para_env,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), intent(in)	fermi_level,
		real(kind=dp), intent(in)	filter_temp,
		character(len=*), intent(in)	name,
		type(dbcsr_type), pointer	filter_mat,
		real(kind=dp), intent(in)	tolerance
	)

Build the filter matrix, with MPI communications happening at each step. Less efficient on communication, but more efficient on memory usage (compared to fb_fltrmat_build_2)

Parameters

H_mat	: DBCSR system KS matrix
S_mat	: DBCSR system overlap matrix
atomic_halos	: list of all local atomic halos, each halo gives one atomic matrix and contributes to one blk col to the filter matrix
trial_fns	: the trial functions to be used to shrink the size of the new "filtered" basis
para_env	: cp2k parallel environment
particle_set	: set of all particles in the system
fermi_level	: the fermi level used for defining the filter function, which is a Fermi-Dirac distribution function
filter_temp	: the filter temperature used for defining the filter function
name	: name given to the filter matrix
filter_mat	: DBCSR format filter matrix
tolerance	: anything less than tolerance is treated as zero

Author: Lianheng Tong (LT) lianh.nosp@m.eng..nosp@m.tong@.nosp@m.kcl..nosp@m.ac.uk

Definition at line 93 of file qs_fb_filter_matrix_methods.F.

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◆ fb_fltrmat_build_2()

subroutine, public qs_fb_filter_matrix_methods::fb_fltrmat_build_2	(	type(dbcsr_type), pointer	h_mat,
		type(dbcsr_type), pointer	s_mat,
		type(fb_atomic_halo_list_obj), intent(in)	atomic_halos,
		type(fb_trial_fns_obj), intent(in)	trial_fns,
		type(mp_para_env_type), pointer	para_env,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), intent(in)	fermi_level,
		real(kind=dp), intent(in)	filter_temp,
		character(len=*), intent(in)	name,
		type(dbcsr_type), pointer	filter_mat,
		real(kind=dp), intent(in)	tolerance
	)

Build the filter matrix, with MPI communications grouped together. More effcient on communication, less efficient on memory (compared to fb_fltrmat_build)