scf_control_types::scf_control_type Struct Reference

Collaboration diagram for scf_control_types::scf_control_type:

List of all members.

Private Attributes
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	nrow_block
INTEGER	max_scf_hist
INTEGER	ncol_block
INTEGER	maxl
INTEGER	nkind
LOGICAL	do_diag_sub
LOGICAL	gradient_functional
LOGICAL	gth_potential_present
LOGICAL	use_cholesky
LOGICAL	use_ot
LOGICAL	use_diag
LOGICAL	do_outer_scf_reortho
INTEGER	ref_count
INTEGER	id_nr
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

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Detailed Description

Definition at line 129 of file scf_control_types.f90.

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Member Data Documentation

INTEGER,dimension(2) scf_control_types::scf_control_type::added_mos [private]

Definition at line 143 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::density_guess [private]

Definition at line 133 of file scf_control_types.f90.

TYPE(diagonalization_type) scf_control_types::scf_control_type::diagonalization [private]

Definition at line 132 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::do_diag_sub [private]

Definition at line 140 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::do_outer_scf_reortho [private]

Definition at line 140 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::eps_diis [private]

Definition at line 134 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::eps_eigval [private]

Definition at line 134 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::eps_lumos [private]

Definition at line 134 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::eps_scf [private]

Definition at line 134 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::eps_scf_hist [private]

Definition at line 134 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::gradient_functional [private]

Definition at line 140 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::gth_potential_present [private]

Definition at line 140 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::id_nr [private]

Definition at line 142 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::level_shift [private]

Definition at line 134 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::max_diis [private]

Definition at line 137 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::max_iter_lumos [private]

Definition at line 137 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::max_scf [private]

Definition at line 138 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::max_scf_hist [private]

Definition at line 138 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::maxl [private]

Definition at line 138 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::mixing_method [private]

Definition at line 133 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::ncol_block [private]

Definition at line 138 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::nkind [private]

Definition at line 138 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::nmixing [private]

Definition at line 137 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::nrow_block [private]

Definition at line 138 of file scf_control_types.f90.

TYPE(outer_scf_control_type) scf_control_types::scf_control_type::outer_scf [private]

Definition at line 130 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::ref_count [private]

Definition at line 142 of file scf_control_types.f90.

REAL(KIND=dp) scf_control_types::scf_control_type::roks_f [private]

Definition at line 145 of file scf_control_types.f90.

REAL(KIND=dp),dimension(0:2,0:2,1:2) scf_control_types::scf_control_type::roks_parameter [private]

Definition at line 146 of file scf_control_types.f90.

INTEGER scf_control_types::scf_control_type::roks_scheme [private]

Definition at line 144 of file scf_control_types.f90.

TYPE(smear_type),pointer scf_control_types::scf_control_type::smear [private]

Definition at line 131 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::use_cholesky [private]

Definition at line 140 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::use_diag [private]

Definition at line 140 of file scf_control_types.f90.

LOGICAL scf_control_types::scf_control_type::use_ot [private]

Definition at line 140 of file scf_control_types.f90.

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

• scf_control_types.f90