Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF iteration for convergence acceleration. More...

Functions/Subroutines
subroutine, public	qs_diis_b_create (diis_buffer, nbuffer)
	Allocates an SCF DIIS buffer.
subroutine, public	qs_diis_b_step (diis_buffer, mo_array, kc, sc, delta, error_max, diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
	Update the SCF DIIS buffer, and if appropriate does a diis step.
pure subroutine, public	qs_diis_b_clear (diis_buffer)
	clears the buffer
subroutine, public	qs_diis_b_step_4lscf (diis_buffer, qs_env, ls_scf_env, unit_nr, iscf, diis_step, eps_diis, nmixing, s_matrix, threshold)
	Update the SCF DIIS buffer in linear scaling SCF (LS-SCF), and if appropriate does a diis step.
pure subroutine, public	qs_diis_b_clear_sparse (diis_buffer)
	clears the DIIS buffer in LS-SCF calculation
pure subroutine, public	qs_diis_b_create_sparse (diis_buffer, nbuffer)
	Allocates an SCF DIIS buffer for LS-SCF calculation.
subroutine, public	qs_diis_b_create_kp (diis_buffer, nbuffer)
	Allocates an SCF DIIS buffer for k-points.
subroutine, public	qs_diis_b_check_i_alloc_kp (diis_buffer, matrix_struct, nspin, nkp, scf_section)
	Allocate and initialize a DIIS buffer for nao*nao parameter variables and with a buffer size of nbuffer, in the k-point case.
pure subroutine, public	qs_diis_b_clear_kp (diis_buffer)
	clears the buffer
subroutine, public	qs_diis_b_info_kp (diis_buffer, ib, nb)
	Update info about the current buffer step ib and the current number of buffers nb.
subroutine, public	qs_diis_b_calc_err_kp (diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section, real_wfn)
	Calculate and store the error for a given k-point.
subroutine, public	qs_diis_b_step_kp (diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, nspin, nkp, nkp_local, nmixing, scf_section, para_env_inter_kp)
	Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.

Detailed Description

Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF iteration for convergence acceleration.

Literature

P. Pulay, Chem. Phys. Lett. 73, 393 (1980)
P. Pulay, J. Comput. Chem. 3, 556 (1982)

History

Changed to BLACS matrix usage (08.06.2001,MK)
rewritten to include LSD (1st attempt) (01.2003, Joost VandeVondele)
DIIS for ROKS (05.04.06,MK)
DIIS for k-points (04.2023, Augustin Bussy)

Author: Matthias Krack (28.06.2000)

Function/Subroutine Documentation

◆ qs_diis_b_create()

subroutine, public qs_diis::qs_diis_b_create	(	type(qs_diis_buffer_type), intent(out)	diis_buffer,
		integer, intent(in)	nbuffer )

Allocates an SCF DIIS buffer.

Parameters

diis_buffer	the buffer to create
nbuffer	...

History: 02.2003 created [fawzi]

Author: fawzi

Definition at line 104 of file qs_diis.F.

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◆ qs_diis_b_step()

subroutine, public qs_diis::qs_diis_b_step	(	type(qs_diis_buffer_type), pointer	diis_buffer,
		type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(cp_fm_type), dimension(:), pointer	kc,
		type(cp_fm_type), intent(in)	sc,
		real(kind=dp), intent(in)	delta,
		real(kind=dp), intent(out)	error_max,
		logical, intent(out)	diis_step,
		real(kind=dp), intent(in)	eps_diis,
		integer, intent(in), optional	nmixing,
		type(dbcsr_p_type), dimension(:), optional, pointer	s_matrix,
		type(section_vals_type), pointer	scf_section,
		logical, intent(in), optional	roks )

Update the SCF DIIS buffer, and if appropriate does a diis step.

Parameters

diis_buffer	...
mo_array	...
kc	...
sc	...
delta	...
error_max	...
diis_step	...
eps_diis	...
nmixing	...
s_matrix	...
scf_section	...
roks	...

History

Creation (07.05.2001, Matthias Krack)
Changed to BLACS matrix usage (08.06.2001, MK)
03.2003 rewamped [fawzi]
Adapted for high-spin ROKS (08.04.06,MK)

Author: Matthias Krack

Definition at line 230 of file qs_diis.F.

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◆ qs_diis_b_clear()

pure subroutine, public qs_diis::qs_diis_b_clear ( type(qs_diis_buffer_type), intent(inout) diis_buffer )

clears the buffer

Parameters

diis_buffer the buffer to clear

History: 02.2003 created [fawzi]

Author: fawzi

Definition at line 520 of file qs_diis.F.

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◆ qs_diis_b_step_4lscf()

subroutine, public qs_diis::qs_diis_b_step_4lscf	(	type(qs_diis_buffer_type_sparse), pointer	diis_buffer,
		type(qs_environment_type), pointer	qs_env,
		type(ls_scf_env_type)	ls_scf_env,
		integer, intent(in)	unit_nr,
		integer, intent(in)	iscf,
		logical, intent(out)	diis_step,
		real(kind=dp), intent(in)	eps_diis,
		integer, intent(in), optional	nmixing,
		type(dbcsr_type), optional	s_matrix,
		real(kind=dp), intent(in)	threshold )

Update the SCF DIIS buffer in linear scaling SCF (LS-SCF), and if appropriate does a diis step.

Parameters

diis_buffer	...
qs_env	...
ls_scf_env	...
unit_nr	...
iscf	...
diis_step	...
eps_diis	...
nmixing	...
s_matrix	...
threshold	...

History

Adapted for LS-SCF (10-11-14) from qs_diis_b_step

Author: Fredy W. Aquino

Definition at line 546 of file qs_diis.F.

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◆ qs_diis_b_clear_sparse()

pure subroutine, public qs_diis::qs_diis_b_clear_sparse ( type(qs_diis_buffer_type_sparse), intent(inout) diis_buffer )

clears the DIIS buffer in LS-SCF calculation

Parameters

diis_buffer the buffer to clear

History: 10-11-14 created [FA] modified from qs_diis_b_clear

Author: Fredy W. Aquino

Definition at line 837 of file qs_diis.F.

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◆ qs_diis_b_create_sparse()

pure subroutine, public qs_diis::qs_diis_b_create_sparse	(	type(qs_diis_buffer_type_sparse), intent(out)	diis_buffer,
		integer, intent(in)	nbuffer )

Allocates an SCF DIIS buffer for LS-SCF calculation.

Parameters

diis_buffer	the buffer to create
nbuffer	...

History: 10-11-14 created [FA] modified from qs_diis_b_create

Author: Fredy W. Aquino

Definition at line 853 of file qs_diis.F.

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◆ qs_diis_b_create_kp()

subroutine, public qs_diis::qs_diis_b_create_kp	(	type(qs_diis_buffer_type_kp), intent(out)	diis_buffer,
		integer, intent(in)	nbuffer )

Allocates an SCF DIIS buffer for k-points.

Parameters

diis_buffer	the buffer to create
nbuffer	...

Definition at line 871 of file qs_diis.F.

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◆ qs_diis_b_check_i_alloc_kp()

subroutine, public qs_diis::qs_diis_b_check_i_alloc_kp	(	type(qs_diis_buffer_type_kp), intent(inout)	diis_buffer,
		type(cp_fm_struct_type), pointer	matrix_struct,
		integer, intent(in)	nspin,
		integer, intent(in)	nkp,
		type(section_vals_type), pointer	scf_section )

Allocate and initialize a DIIS buffer for nao*nao parameter variables and with a buffer size of nbuffer, in the k-point case.

Parameters

diis_buffer	the buffer to initialize
matrix_struct	the structure for the matrix of the buffer note: this is in the kp subgroup
nspin	...
nkp	...
scf_section	...

Definition at line 894 of file qs_diis.F.

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◆ qs_diis_b_clear_kp()

pure subroutine, public qs_diis::qs_diis_b_clear_kp ( type(qs_diis_buffer_type_kp), intent(inout) diis_buffer )

clears the buffer

Parameters

diis_buffer the buffer to clear

Definition at line 979 of file qs_diis.F.

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◆ qs_diis_b_info_kp()

subroutine, public qs_diis::qs_diis_b_info_kp	(	type(qs_diis_buffer_type_kp), pointer	diis_buffer,
		integer, intent(out)	ib,
		integer, intent(out)	nb )

Update info about the current buffer step ib and the current number of buffers nb.

Parameters

diis_buffer	...
ib	...
nb	...

Definition at line 993 of file qs_diis.F.

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◆ qs_diis_b_calc_err_kp()

subroutine, public qs_diis::qs_diis_b_calc_err_kp	(	type(qs_diis_buffer_type_kp), pointer	diis_buffer,
		integer, intent(in)	ib,
		type(mo_set_type), dimension(:, :), pointer	mos,
		type(cp_cfm_type), intent(inout)	kc,
		type(cp_cfm_type), intent(inout)	sc,
		integer, intent(in)	ispin,
		integer, intent(in)	ikp,
		integer, intent(in)	nkp_local,
		type(section_vals_type), pointer	scf_section,
		logical, intent(in), optional	real_wfn )

Calculate and store the error for a given k-point.

Parameters

diis_buffer	...
ib	...
mos	...
kc	...
sc	...
ispin	...
ikp	...
nkp_local	...
scf_section	...
real_wfn	...

Note: We assume that we always have an overlap matrix. TODO: do we need to pass the kp weight for the back Fourier transform?

Definition at line 1018 of file qs_diis.F.

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◆ qs_diis_b_step_kp()

subroutine, public qs_diis::qs_diis_b_step_kp	(	type(qs_diis_buffer_type_kp), pointer	diis_buffer,
		complex(kind=dp), dimension(:), intent(inout)	coeffs,
		integer, intent(in)	ib,
		integer, intent(in)	nb,
		real(kind=dp), intent(in)	delta,
		real(kind=dp), intent(out)	error_max,
		logical, intent(out)	diis_step,
		real(kind=dp), intent(in)	eps_diis,
		integer, intent(in)	nspin,
		integer, intent(in)	nkp,
		integer, intent(in)	nkp_local,
		integer, intent(in), optional	nmixing,
		type(section_vals_type), pointer	scf_section,
		type(mp_para_env_type), pointer	para_env_inter_kp )

Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.

Parameters

diis_buffer	...
coeffs	...
ib	...
nb	...
delta	...
error_max	...
diis_step	...
eps_diis	...
nspin	...
nkp	...
nkp_local	...
nmixing	...
scf_section	...
para_env_inter_kp	communicator connecting the k-point groups

Definition at line 1114 of file qs_diis.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ qs_diis_b_create()

◆ qs_diis_b_step()

◆ qs_diis_b_clear()

◆ qs_diis_b_step_4lscf()

◆ qs_diis_b_clear_sparse()

◆ qs_diis_b_create_sparse()

◆ qs_diis_b_create_kp()

◆ qs_diis_b_check_i_alloc_kp()

◆ qs_diis_b_clear_kp()

◆ qs_diis_b_info_kp()

◆ qs_diis_b_calc_err_kp()

◆ qs_diis_b_step_kp()