(git:c5411e0)
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Data Fields | |
type(outer_scf_control_type) | outer_scf |
type(smear_type), pointer | smear |
type(diagonalization_type) | diagonalization |
integer | density_guess |
integer | mixing_method |
real(kind=dp) | eps_eigval |
real(kind=dp) | eps_scf |
real(kind=dp) | eps_scf_hist |
real(kind=dp) | level_shift |
real(kind=dp) | eps_lumos |
real(kind=dp) | eps_diis |
integer | max_iter_lumos |
integer | max_diis |
integer | nmixing |
integer | max_scf |
integer | max_scf_hist |
integer | maxl |
integer | nkind |
logical | do_diag_sub |
logical | use_cholesky |
logical | use_ot |
logical | use_diag |
logical | do_outer_scf_reortho |
logical | ignore_convergence_failure |
integer, dimension(2) | added_mos |
integer | roks_scheme |
real(kind=dp) | roks_f |
real(kind=dp), dimension(0:2, 0:2, 1:2) | roks_parameter |
Definition at line 122 of file scf_control_types.F.
type(outer_scf_control_type) scf_control_types::scf_control_type::outer_scf |
Definition at line 123 of file scf_control_types.F.
type(smear_type), pointer scf_control_types::scf_control_type::smear |
Definition at line 124 of file scf_control_types.F.
type(diagonalization_type) scf_control_types::scf_control_type::diagonalization |
Definition at line 125 of file scf_control_types.F.
integer scf_control_types::scf_control_type::density_guess |
Definition at line 126 of file scf_control_types.F.
integer scf_control_types::scf_control_type::mixing_method |
Definition at line 126 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::eps_eigval |
Definition at line 127 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::eps_scf |
Definition at line 127 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::eps_scf_hist |
Definition at line 127 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::level_shift |
Definition at line 127 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::eps_lumos |
Definition at line 127 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::eps_diis |
Definition at line 127 of file scf_control_types.F.
integer scf_control_types::scf_control_type::max_iter_lumos |
Definition at line 130 of file scf_control_types.F.
integer scf_control_types::scf_control_type::max_diis |
Definition at line 130 of file scf_control_types.F.
integer scf_control_types::scf_control_type::nmixing |
Definition at line 130 of file scf_control_types.F.
integer scf_control_types::scf_control_type::max_scf |
Definition at line 131 of file scf_control_types.F.
integer scf_control_types::scf_control_type::max_scf_hist |
Definition at line 131 of file scf_control_types.F.
integer scf_control_types::scf_control_type::maxl |
Definition at line 131 of file scf_control_types.F.
integer scf_control_types::scf_control_type::nkind |
Definition at line 131 of file scf_control_types.F.
logical scf_control_types::scf_control_type::do_diag_sub |
Definition at line 133 of file scf_control_types.F.
logical scf_control_types::scf_control_type::use_cholesky |
Definition at line 133 of file scf_control_types.F.
logical scf_control_types::scf_control_type::use_ot |
Definition at line 133 of file scf_control_types.F.
logical scf_control_types::scf_control_type::use_diag |
Definition at line 133 of file scf_control_types.F.
logical scf_control_types::scf_control_type::do_outer_scf_reortho |
Definition at line 133 of file scf_control_types.F.
logical scf_control_types::scf_control_type::ignore_convergence_failure |
Definition at line 133 of file scf_control_types.F.
integer, dimension(2) scf_control_types::scf_control_type::added_mos |
Definition at line 136 of file scf_control_types.F.
integer scf_control_types::scf_control_type::roks_scheme |
Definition at line 137 of file scf_control_types.F.
real(kind=dp) scf_control_types::scf_control_type::roks_f |
Definition at line 138 of file scf_control_types.F.
real(kind=dp), dimension(0:2, 0:2, 1:2) scf_control_types::scf_control_type::roks_parameter |
Definition at line 139 of file scf_control_types.F.