Different diagonalization schemes that can be used for the iterative solution of the eigenvalue problem. More...

Functions/Subroutines
subroutine, public	general_eigenproblem (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
	the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out goes a new p matrix

subroutine, public	do_general_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, probe)
	...

subroutine, public	do_general_diag_kp (matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env, probe)
	Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups, performs general diagonalization (no storgae of overlap decomposition), stores MOs, calculates occupation numbers, calculates density matrices in kpoint representation, transforms density matrices to real space.

subroutine, public	do_scf_diag_subspace (qs_env, scf_env, subspace_env, mos, rho, ks_env, scf_section, scf_control)
	inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the Hamiltonian

subroutine, public	diag_subspace_allocate (subspace_env, qs_env, mos)
	...

subroutine, public	do_special_diag (scf_env, mos, matrix_ks, scf_control, scf_section, diis_step)
	the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix out goes a new p matrix

subroutine, public	do_ot_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
	the inner loop of scf, specific to iterative diagonalization using OT with S matrix; basically, in goes the ks matrix out goes a new p matrix

subroutine, public	do_roks_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, orthogonal_basis)
	Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.

subroutine, public	do_block_krylov_diag (scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only)
	iterative diagonalization using the block Krylov-space approach

subroutine, public	do_block_davidson_diag (qs_env, scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, check_moconv_only)
	iterative diagonalization using the block davidson space approach

subroutine, public	diag_kp_smat (matrix_s, kpoints, fmwork)
	Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups, performs diagonalization.

Detailed Description

Different diagonalization schemes that can be used for the iterative solution of the eigenvalue problem.

History: started from routines previously located in the qs_scf module 05.2009

Function/Subroutine Documentation

◆ general_eigenproblem()

subroutine, public qs_scf_diagonalization::general_eigenproblem	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step
	)

the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out goes a new p matrix

Parameters

scf_env	...
mos	...
matrix_ks	...
matrix_s	...
scf_control	...
scf_section	...
diis_step	...

History: 03.2006 created [Joost VandeVondele]

Definition at line 160 of file qs_scf_diagonalization.F.

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◆ do_general_diag()

subroutine, public qs_scf_diagonalization::do_general_diag	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step,
		type(hairy_probes_type), dimension(:), optional, pointer	probe
	)

...

Parameters

scf_env	...
mos	...
matrix_ks	...
matrix_s	...
scf_control	...
scf_section	...
diis_step	...
probe	...

Definition at line 370 of file qs_scf_diagonalization.F.

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◆ do_general_diag_kp()

subroutine, public qs_scf_diagonalization::do_general_diag_kp	(	type(dbcsr_p_type), dimension(:, :), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(kpoint_type), pointer	kpoints,
		type(qs_scf_env_type), pointer	scf_env,
		type(scf_control_type), pointer	scf_control,
		logical, intent(in)	update_p,
		logical, intent(inout)	diis_step,
		real(dp), intent(inout), optional	diis_error,
		type(qs_environment_type), optional, pointer	qs_env,
		type(hairy_probes_type), dimension(:), optional, pointer	probe
	)

Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups, performs general diagonalization (no storgae of overlap decomposition), stores MOs, calculates occupation numbers, calculates density matrices in kpoint representation, transforms density matrices to real space.

Parameters

matrix_ks	Kohn-sham matrices (RS indices, global)
matrix_s	Overlap matrices (RS indices, global)
kpoints	Kpoint environment
scf_env	SCF environment
scf_control	SCF control variables
update_p	...
diis_step	...
diis_error	...
qs_env	...
probe	...

History: 08.2014 created [JGH]

Definition at line 435 of file qs_scf_diagonalization.F.

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◆ do_scf_diag_subspace()

subroutine, public qs_scf_diagonalization::do_scf_diag_subspace	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(subspace_env_type), pointer	subspace_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(qs_rho_type), pointer	rho,
		type(qs_ks_env_type), pointer	ks_env,
		type(section_vals_type), pointer	scf_section,
		type(scf_control_type), pointer	scf_control
	)

inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the Hamiltonian

Parameters

qs_env	...
scf_env	...
subspace_env	...
mos	...
rho	...
ks_env	...
scf_section	...
scf_control	...

History: 09.2009 created [MI]

Note: it is assumed that when diagonalization is used, also some mixing procedure is active

Definition at line 792 of file qs_scf_diagonalization.F.

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◆ diag_subspace_allocate()

subroutine, public qs_scf_diagonalization::diag_subspace_allocate	(	type(subspace_env_type), pointer	subspace_env,
		type(qs_environment_type), pointer	qs_env,
		type(mo_set_type), dimension(:), intent(in)	mos
	)

...

Parameters

subspace_env	...
qs_env	...
mos	...

Definition at line 1001 of file qs_scf_diagonalization.F.

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◆ do_special_diag()

subroutine, public qs_scf_diagonalization::do_special_diag	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step
	)

the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix out goes a new p matrix

Parameters

scf_env	...
mos	...
matrix_ks	...
scf_control	...
scf_section	...
diis_step	...

History: 03.2006 created [Joost VandeVondele]

Definition at line 1070 of file qs_scf_diagonalization.F.

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◆ do_ot_diag()

subroutine, public qs_scf_diagonalization::do_ot_diag	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step
	)

the inner loop of scf, specific to iterative diagonalization using OT with S matrix; basically, in goes the ks matrix out goes a new p matrix

Parameters

scf_env	...
mos	...
matrix_ks	...
matrix_s	...
scf_control	...
scf_section	...
diis_step	...

History: 10.2008 created [JGH]

Definition at line 1166 of file qs_scf_diagonalization.F.

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◆ do_roks_diag()

subroutine, public qs_scf_diagonalization::do_roks_diag	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(in)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(inout)	diis_step,
		logical, intent(in)	orthogonal_basis
	)

Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.

Parameters

scf_env	...
mos	...
matrix_ks	...
matrix_s	...
scf_control	...
scf_section	...
diis_step	...
orthogonal_basis	...

History: 04.2006 created [MK] Revised (01.05.06,MK)

Note: this is only a high-spin ROKS.

Definition at line 1271 of file qs_scf_diagonalization.F.

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◆ do_block_krylov_diag()

subroutine, public qs_scf_diagonalization::do_block_krylov_diag	(	type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(in), optional	check_moconv_only
	)

iterative diagonalization using the block Krylov-space approach

Parameters

scf_env	...
mos	...
matrix_ks	...
scf_control	...
scf_section	...
check_moconv_only	...

par History 05.2009 created [MI]

Definition at line 1546 of file qs_scf_diagonalization.F.

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◆ do_block_davidson_diag()

subroutine, public qs_scf_diagonalization::do_block_davidson_diag	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(mo_set_type), dimension(:), intent(inout)	mos,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(scf_control_type), pointer	scf_control,
		type(section_vals_type), pointer	scf_section,
		logical, intent(in), optional	check_moconv_only
	)

iterative diagonalization using the block davidson space approach

Parameters

qs_env	...
scf_env	...
mos	...
matrix_ks	...
matrix_s	...
scf_control	...
scf_section	...
check_moconv_only	...

par History 05.2011 created [MI]

Definition at line 1746 of file qs_scf_diagonalization.F.

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◆ diag_kp_smat()

subroutine, public qs_scf_diagonalization::diag_kp_smat	(	type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(kpoint_type), pointer	kpoints,
		type(cp_fm_type), dimension(:)	fmwork
	)

Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups, performs diagonalization.

Parameters

matrix_s	Overlap matrices (RS indices, global)
kpoints	Kpoint environment
fmwork	full matrices distributed over all groups

History: 02.2026 created [JGH]

Definition at line 1854 of file qs_scf_diagonalization.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ general_eigenproblem()

◆ do_general_diag()

◆ do_general_diag_kp()

◆ do_scf_diag_subspace()

◆ diag_subspace_allocate()

◆ do_special_diag()

◆ do_ot_diag()

◆ do_roks_diag()

◆ do_block_krylov_diag()

◆ do_block_davidson_diag()

◆ diag_kp_smat()