(git:c5411e0)
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contains the parameters needed by a scf run More...
Data Fields | |
logical | do_smear |
logical | common_mu |
integer | method |
real(kind=dp) | electronic_temperature |
real(kind=dp) | fixed_mag_mom |
real(kind=dp) | eps_fermi_dirac |
real(kind=dp) | window_size |
real(kind=dp), dimension(:), pointer | list |
contains the parameters needed by a scf run
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 90 of file scf_control_types.F.
logical scf_control_types::smear_type::do_smear |
Definition at line 91 of file scf_control_types.F.
logical scf_control_types::smear_type::common_mu |
Definition at line 92 of file scf_control_types.F.
integer scf_control_types::smear_type::method |
Definition at line 93 of file scf_control_types.F.
real(kind=dp) scf_control_types::smear_type::electronic_temperature |
Definition at line 94 of file scf_control_types.F.
real(kind=dp) scf_control_types::smear_type::fixed_mag_mom |
Definition at line 94 of file scf_control_types.F.
real(kind=dp) scf_control_types::smear_type::eps_fermi_dirac |
Definition at line 94 of file scf_control_types.F.
real(kind=dp) scf_control_types::smear_type::window_size |
Definition at line 94 of file scf_control_types.F.
real(kind=dp), dimension(:), pointer scf_control_types::smear_type::list |
Definition at line 98 of file scf_control_types.F.