scf_control_types::scf_control_type Type Reference

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

Detailed Description

Definition at line 122 of file scf_control_types.F.

Field Documentation

outer_scf

type(outer_scf_control_type) scf_control_types::scf_control_type::outer_scf

Definition at line 123 of file scf_control_types.F.

smear

type(smear_type), pointer scf_control_types::scf_control_type::smear

Definition at line 124 of file scf_control_types.F.

diagonalization

type(diagonalization_type) scf_control_types::scf_control_type::diagonalization

Definition at line 125 of file scf_control_types.F.

density_guess

integer scf_control_types::scf_control_type::density_guess

Definition at line 126 of file scf_control_types.F.

mixing_method

integer scf_control_types::scf_control_type::mixing_method

Definition at line 126 of file scf_control_types.F.

eps_eigval

real(kind=dp) scf_control_types::scf_control_type::eps_eigval

Definition at line 127 of file scf_control_types.F.

eps_scf

real(kind=dp) scf_control_types::scf_control_type::eps_scf

Definition at line 127 of file scf_control_types.F.

eps_scf_hist

real(kind=dp) scf_control_types::scf_control_type::eps_scf_hist

Definition at line 127 of file scf_control_types.F.

level_shift

real(kind=dp) scf_control_types::scf_control_type::level_shift

Definition at line 127 of file scf_control_types.F.

eps_lumos

real(kind=dp) scf_control_types::scf_control_type::eps_lumos

Definition at line 127 of file scf_control_types.F.

eps_diis

real(kind=dp) scf_control_types::scf_control_type::eps_diis

Definition at line 127 of file scf_control_types.F.

max_iter_lumos

integer scf_control_types::scf_control_type::max_iter_lumos

Definition at line 130 of file scf_control_types.F.

max_diis

integer scf_control_types::scf_control_type::max_diis

Definition at line 130 of file scf_control_types.F.

nmixing

integer scf_control_types::scf_control_type::nmixing

Definition at line 130 of file scf_control_types.F.

max_scf

integer scf_control_types::scf_control_type::max_scf

Definition at line 131 of file scf_control_types.F.

max_scf_hist

integer scf_control_types::scf_control_type::max_scf_hist

Definition at line 131 of file scf_control_types.F.

maxl

integer scf_control_types::scf_control_type::maxl

Definition at line 131 of file scf_control_types.F.

nkind

integer scf_control_types::scf_control_type::nkind

Definition at line 131 of file scf_control_types.F.

do_diag_sub

logical scf_control_types::scf_control_type::do_diag_sub

Definition at line 133 of file scf_control_types.F.

use_cholesky

logical scf_control_types::scf_control_type::use_cholesky

Definition at line 133 of file scf_control_types.F.

use_ot

logical scf_control_types::scf_control_type::use_ot

Definition at line 133 of file scf_control_types.F.

use_diag

logical scf_control_types::scf_control_type::use_diag

Definition at line 133 of file scf_control_types.F.

do_outer_scf_reortho

logical scf_control_types::scf_control_type::do_outer_scf_reortho

Definition at line 133 of file scf_control_types.F.

ignore_convergence_failure

logical scf_control_types::scf_control_type::ignore_convergence_failure

Definition at line 133 of file scf_control_types.F.

added_mos

integer, dimension(2) scf_control_types::scf_control_type::added_mos

Definition at line 136 of file scf_control_types.F.

roks_scheme

integer scf_control_types::scf_control_type::roks_scheme

Definition at line 137 of file scf_control_types.F.

roks_f

real(kind=dp) scf_control_types::scf_control_type::roks_f

Definition at line 138 of file scf_control_types.F.

roks_parameter

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.

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

• scf_control_types.F