Auxiliary routines for performing a constrained DFT SCF run with Quickstep. More...

Functions/Subroutines
subroutine, public	prepare_jacobian_stencil (qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh)
	Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated by perturbing each constraint.

subroutine, public	build_diagonal_jacobian (qs_env, used_history)
	Builds a strictly diagonal inverse Jacobian from MD/SCF history.

subroutine, public	restart_inverse_jacobian (qs_env)
	Restarts the finite difference inverse Jacobian.

subroutine, public	print_inverse_jacobian (logger, inv_jacobian, iter_count)
	Prints the finite difference inverse Jacobian to file.

subroutine, public	create_tmp_logger (para_env, project_name, suffix, output_unit, tmp_logger)
	Creates a temporary logger for redirecting output to a new file.

subroutine, public	initialize_inverse_jacobian (scf_control, scf_env, explicit_jacobian, should_build, used_history)
	Checks if the inverse Jacobian should be calculated and initializes the calculation.

Detailed Description

Auxiliary routines for performing a constrained DFT SCF run with Quickstep.

History

Separated some routines from qs_scf (03.2018) [Nico Holmberg]

Author: Nico Holmberg (03.2018)

Function/Subroutine Documentation

◆ prepare_jacobian_stencil()

subroutine, public qs_cdft_scf_utils::prepare_jacobian_stencil	(	type(qs_environment_type), pointer	qs_env,
		integer	output_unit,
		integer	nwork,
		integer	pwork,
		real(kind=dp), dimension(:), allocatable	coeff,
		real(kind=dp), dimension(:), allocatable	step_multiplier,
		real(kind=dp), dimension(:), allocatable	dh
	)

Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated by perturbing each constraint.

Parameters

qs_env	the qs_env where to build the Jacobian
output_unit	the output unit number
nwork	the number of perturbations to take in the negative direction
pwork	the number of perturbations to take in the positive direction
coeff	list of coefficients that determine how to sum up the various perturbations
step_multiplier	list of values that determine how large steps to take for each perturbatio
dh	total length of the interval to use for computing the finite difference derivatives

History: 03.2018 created [Nico Holmberg]

Definition at line 63 of file qs_cdft_scf_utils.F.

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◆ build_diagonal_jacobian()

subroutine, public qs_cdft_scf_utils::build_diagonal_jacobian	(	type(qs_environment_type), pointer	qs_env,
		logical	used_history
	)

Builds a strictly diagonal inverse Jacobian from MD/SCF history.

Parameters

qs_env	the qs_environment_type where to compute the Jacobian
used_history	flag that determines if history was actually used to prepare the Jacobian

History: 03.2018 created [Nico Holmberg]

Definition at line 204 of file qs_cdft_scf_utils.F.

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◆ restart_inverse_jacobian()

subroutine, public qs_cdft_scf_utils::restart_inverse_jacobian ( type(qs_environment_type), pointer qs_env )

Restarts the finite difference inverse Jacobian.

Parameters

qs_env the qs_environment_type where to compute the Jacobian

History: 03.2018 created [Nico Holmberg]

Definition at line 283 of file qs_cdft_scf_utils.F.

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◆ print_inverse_jacobian()

subroutine, public qs_cdft_scf_utils::print_inverse_jacobian	(	type(cp_logger_type), pointer	logger,
		real(kind=dp), dimension(:, :), intent(in), pointer	inv_jacobian,
		integer	iter_count
	)

Prints the finite difference inverse Jacobian to file.

Parameters

logger	the default IO logger
inv_jacobian	the inverse Jacobian matrix
iter_count	the iteration number

History: 03.2018 created [Nico Holmberg]

Definition at line 325 of file qs_cdft_scf_utils.F.

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◆ create_tmp_logger()

subroutine, public qs_cdft_scf_utils::create_tmp_logger	(	type(mp_para_env_type), pointer	para_env,
		character(len=*)	project_name,
		character(len=*)	suffix,
		integer, intent(out)	output_unit,
		type(cp_logger_type), intent(out), pointer	tmp_logger
	)

Creates a temporary logger for redirecting output to a new file.

Parameters

para_env	the para_env
project_name	the project basename
suffix	the suffix
output_unit	the default unit number for the newly created temporary logger
tmp_logger	pointer to the newly created temporary logger

History: 03.2018 created [Nico Holmberg]

Definition at line 363 of file qs_cdft_scf_utils.F.

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◆ initialize_inverse_jacobian()

subroutine, public qs_cdft_scf_utils::initialize_inverse_jacobian	(	type(scf_control_type), pointer	scf_control,
		type(qs_scf_env_type), pointer	scf_env,
		logical	explicit_jacobian,
		logical	should_build,
		logical	used_history
	)

Checks if the inverse Jacobian should be calculated and initializes the calculation.

Parameters

scf_control	the scf_control that holds the Jacobian settings
scf_env	the scf_env that holds the CDFT iteration information
explicit_jacobian	flag that determines if the finite difference Jacobian is needed
should_build	flag that determines if the Jacobian should be built
used_history	flag that determines if SCF history has been used to build a Jacobian

History: 03.2018 created [Nico Holmberg]

Definition at line 397 of file qs_cdft_scf_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ prepare_jacobian_stencil()

◆ build_diagonal_jacobian()

◆ restart_inverse_jacobian()

◆ print_inverse_jacobian()

◆ create_tmp_logger()

◆ initialize_inverse_jacobian()