qs_fb_env_methods Module Reference

Functions/Subroutines
subroutine, public	fb_env_do_diag (fb_env, qs_env, matrix_ks, matrix_s, scf_section, diis_step)
	Do filtered matrix method diagonalisation.
subroutine, public	fb_env_read_input (fb_env, scf_section)
	Read input sections for filter matrix method.
subroutine, public	fb_env_build_rcut_auto (fb_env, qs_env)
	Automatically generate the cutoff radii of atoms used for constructing the atomic halos, based on basis set cutoff ranges for each kind.
subroutine, public	fb_env_build_atomic_halos (fb_env, qs_env, scf_section)
	Builds an fb_atomic_halo_list object using information from fb_env.
subroutine, public	fb_env_write_info (fb_env, qs_env, scf_section)
	Write out parameters used for the filter matrix method to output.

Function/Subroutine Documentation

fb_env_do_diag()

subroutine, public qs_fb_env_methods::fb_env_do_diag	(	type(fb_env_obj), intent(inout)	fb_env,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step
	)

Do filtered matrix method diagonalisation.

Parameters

fb_env	: the filter matrix environment
qs_env	: quickstep environment
matrix_ks	: DBCSR system (unfiltered) input KS matrix
matrix_s	: DBCSR system (unfiltered) input overlap matrix
scf_section	: SCF input section
diis_step	: whether we are doing a DIIS step

Author

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

Definition at line 125 of file qs_fb_env_methods.F.

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fb_env_read_input()

subroutine, public qs_fb_env_methods::fb_env_read_input	(	type(fb_env_obj), intent(inout)	fb_env,
		type(section_vals_type), pointer	scf_section
	)

Read input sections for filter matrix method.

Parameters

fb_env	: the filter matrix environment
scf_section	: SCF input section

Author

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

Definition at line 724 of file qs_fb_env_methods.F.

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fb_env_build_rcut_auto()

subroutine, public qs_fb_env_methods::fb_env_build_rcut_auto	(	type(fb_env_obj), intent(inout)	fb_env,
		type(qs_environment_type), pointer	qs_env
	)

Automatically generate the cutoff radii of atoms used for constructing the atomic halos, based on basis set cutoff ranges for each kind.

Parameters

fb_env	: the filter matrix environment
qs_env	: quickstep environment

Author

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

Definition at line 774 of file qs_fb_env_methods.F.

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fb_env_build_atomic_halos()

subroutine, public qs_fb_env_methods::fb_env_build_atomic_halos	(	type(fb_env_obj), intent(inout)	fb_env,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	scf_section
	)

Builds an fb_atomic_halo_list object using information from fb_env.

Parameters

fb_env	the fb_env object
qs_env	: quickstep environment (need this to access particle) positions and their kinds as well as which particles are local to this process
scf_section	: SCF input section, for printing output

Author

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

Definition at line 841 of file qs_fb_env_methods.F.

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fb_env_write_info()

subroutine, public qs_fb_env_methods::fb_env_write_info	(	type(fb_env_obj), intent(in)	fb_env,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	scf_section
	)

Write out parameters used for the filter matrix method to output.

Parameters

fb_env	: the filter matrix environment
qs_env	: quickstep environment
scf_section	: SCF input section

Author

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

Definition at line 1165 of file qs_fb_env_methods.F.

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