contains the parameters needed by CDFT specific optimizers More...

Data Fields
logical	build_jacobian

logical	broyden_update

logical	continue_ls

logical	jacobian_restart

real(kind=dp)	newton_step

real(kind=dp)	newton_step_save

real(kind=dp)	factor_ls

real(kind=dp), dimension(:), allocatable	jacobian_step

real(kind=dp), dimension(:), pointer	jacobian_vector

integer	jacobian_type

integer	broyden_type

integer, dimension(2)	jacobian_freq

integer, dimension(2)	ijacobian

integer	max_ls

Detailed Description

contains the parameters needed by CDFT specific optimizers

Parameters

build_jacobian	logical which determines if the inverse Jacobian should be computed
jacobian_step	the step size for calculating the finite difference Jacobian
newton_step	the step size used by the Newton optimizer with values between 0 and 1
newton_step_save	permanent copy of the above
jacobian_type	the finite difference scheme to compute the Jacobian
broyden_type	the variant of Broyden's method to use
jacobian_freq	control parameters defining how often the Jacobian is built
ijacobian	counter to track how many SCF iterations/energy evaluations have passed since the last Jacobian rebuild
broyden_update	logical which determines if a Broyden update is needed
max_ls	the maximum number of backtracking line search steps to perform
continue_ls	continue line search until max steps are reached or until the gradient no longer decreases
factor_ls	line search parameter used in generating a new step size

History: created [03.2018]

Author: Nico Holmberg [03.2018]

Definition at line 65 of file qs_cdft_opt_types.F.

Field Documentation

◆ build_jacobian

logical qs_cdft_opt_types::cdft_opt_type::build_jacobian

Definition at line 66 of file qs_cdft_opt_types.F.

◆ broyden_update

logical qs_cdft_opt_types::cdft_opt_type::broyden_update

Definition at line 67 of file qs_cdft_opt_types.F.

◆ continue_ls

logical qs_cdft_opt_types::cdft_opt_type::continue_ls

Definition at line 68 of file qs_cdft_opt_types.F.

◆ jacobian_restart

logical qs_cdft_opt_types::cdft_opt_type::jacobian_restart

Definition at line 69 of file qs_cdft_opt_types.F.

◆ newton_step

real(kind=dp) qs_cdft_opt_types::cdft_opt_type::newton_step

Definition at line 70 of file qs_cdft_opt_types.F.

◆ newton_step_save

real(kind=dp) qs_cdft_opt_types::cdft_opt_type::newton_step_save

Definition at line 71 of file qs_cdft_opt_types.F.

◆ factor_ls

real(kind=dp) qs_cdft_opt_types::cdft_opt_type::factor_ls

Definition at line 72 of file qs_cdft_opt_types.F.

◆ jacobian_step

real(kind=dp), dimension(:), allocatable qs_cdft_opt_types::cdft_opt_type::jacobian_step

Definition at line 73 of file qs_cdft_opt_types.F.

◆ jacobian_vector

real(kind=dp), dimension(:), pointer qs_cdft_opt_types::cdft_opt_type::jacobian_vector

Definition at line 75 of file qs_cdft_opt_types.F.

◆ jacobian_type

integer qs_cdft_opt_types::cdft_opt_type::jacobian_type

Definition at line 77 of file qs_cdft_opt_types.F.

◆ broyden_type

integer qs_cdft_opt_types::cdft_opt_type::broyden_type

Definition at line 78 of file qs_cdft_opt_types.F.

◆ jacobian_freq

integer, dimension(2) qs_cdft_opt_types::cdft_opt_type::jacobian_freq

Definition at line 79 of file qs_cdft_opt_types.F.

◆ ijacobian

integer, dimension(2) qs_cdft_opt_types::cdft_opt_type::ijacobian

Definition at line 80 of file qs_cdft_opt_types.F.

◆ max_ls

integer qs_cdft_opt_types::cdft_opt_type::max_ls

Definition at line 81 of file qs_cdft_opt_types.F.

The documentation for this type was generated from the following file:

qs_cdft_opt_types.F

Data Fields