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

Data Fields
logical	do_smear = .FALSE.

logical	common_mu = .FALSE.

integer	method = -1

real(kind=dp)	electronic_temperature = -1.0_dp

real(kind=dp)	fixed_mag_mom = -1.0_dp

real(kind=dp)	eps_fermi_dirac = -1.0_dp

real(kind=dp)	window_size = -1.0_dp

real(kind=dp), dimension(:), pointer	list => NULL()

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

Definition at line 91 of file scf_control_types.F.

Field Documentation

logical scf_control_types::smear_type::do_smear = .FALSE.

Definition at line 92 of file scf_control_types.F.

logical scf_control_types::smear_type::common_mu = .FALSE.

Definition at line 93 of file scf_control_types.F.

integer scf_control_types::smear_type::method = -1

Definition at line 94 of file scf_control_types.F.

real(kind=dp) scf_control_types::smear_type::electronic_temperature = -1.0_dp

Definition at line 95 of file scf_control_types.F.

real(kind=dp) scf_control_types::smear_type::fixed_mag_mom = -1.0_dp

Definition at line 95 of file scf_control_types.F.

real(kind=dp) scf_control_types::smear_type::eps_fermi_dirac = -1.0_dp

Definition at line 95 of file scf_control_types.F.

real(kind=dp) scf_control_types::smear_type::window_size = -1.0_dp

Definition at line 95 of file scf_control_types.F.

real(kind=dp), dimension(:), pointer scf_control_types::smear_type::list => NULL()

Definition at line 99 of file scf_control_types.F.

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