contains the parameters needed by a scf run More...

Data Fields
logical	have_scf

integer	max_scf

real(kind=dp)	eps_scf

real(kind=dp)	step_size

integer	type

integer	optimizer

integer	diis_buffer_length

integer	extrapolation_order

integer	bisect_trust_count

type(cdft_opt_type), pointer	cdft_opt_control

Detailed Description

contains the parameters needed by a scf run

Parameters

density_guess	how to choose the initial density (CORE,RANDOM,RESTART,ATOMIC,FROZEN)
eps_eigval	wanted error on the eigenvalues
eps_scf	whanted error on the whole scf
level_shift	amount of level shift
p_mix	how to mix the new and old densities in non diss iterations
eps_lumos	error on the lumos calculated at the end of the scf
max_iter_lumus	maxumum number of iterations used to calculate the lumos at the end of the scf
max_scf	max scf iterations
added_mos	additional number of MOs that might be used in the SCF
step_size	the optimizer step size
cdft_opt_control	settings for optimizers that work only together with CDFT constraints

History: 09.2002 created [fawzi]

Author: Fawzi Mohamed

Definition at line 63 of file outer_scf_control_types.F.

Field Documentation

◆ have_scf

logical outer_scf_control_types::outer_scf_control_type::have_scf

Definition at line 64 of file outer_scf_control_types.F.

◆ max_scf

integer outer_scf_control_types::outer_scf_control_type::max_scf

Definition at line 65 of file outer_scf_control_types.F.

◆ eps_scf

real(kind=dp) outer_scf_control_types::outer_scf_control_type::eps_scf

Definition at line 66 of file outer_scf_control_types.F.

◆ step_size

real(kind=dp) outer_scf_control_types::outer_scf_control_type::step_size

Definition at line 66 of file outer_scf_control_types.F.

◆ type

integer outer_scf_control_types::outer_scf_control_type::type

Definition at line 67 of file outer_scf_control_types.F.

◆ optimizer

integer outer_scf_control_types::outer_scf_control_type::optimizer

Definition at line 68 of file outer_scf_control_types.F.

◆ diis_buffer_length

integer outer_scf_control_types::outer_scf_control_type::diis_buffer_length

Definition at line 69 of file outer_scf_control_types.F.

◆ extrapolation_order

integer outer_scf_control_types::outer_scf_control_type::extrapolation_order

Definition at line 70 of file outer_scf_control_types.F.

◆ bisect_trust_count

integer outer_scf_control_types::outer_scf_control_type::bisect_trust_count

Definition at line 71 of file outer_scf_control_types.F.

◆ cdft_opt_control

type(cdft_opt_type), pointer outer_scf_control_types::outer_scf_control_type::cdft_opt_control

Definition at line 72 of file outer_scf_control_types.F.

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

outer_scf_control_types.F

Data Fields