cp_control_types::qs_control_type Struct Reference

Collaboration diagram for cp_control_types::qs_control_type:

List of all members.

Private Attributes
CHARACTER(LEN=10)	method
INTEGER	method_id
REAL(KIND=dp)	eps_core_charge
REAL(KIND=dp)	eps_kg_orb
REAL(KIND=dp)	eps_pgf_orb
REAL(KIND=dp)	eps_ppl
REAL(KIND=dp)	eps_ppnl
REAL(KIND=dp)	eps_rho_gspace
REAL(KIND=dp)	eps_rho_rspace
REAL(KIND=dp)	eps_filter_matrix
REAL(KIND=dp)	eps_gvg_rspace
REAL(KIND=dp)	progression_factor
REAL(KIND=dp)	relative_cutoff
LOGICAL	do_ls_scf
LOGICAL	do_kg
LOGICAL	commensurate_mgrids
LOGICAL	realspace_mgrids
LOGICAL	map_consistent
LOGICAL	gapw
LOGICAL	gapw_xc
LOGICAL	gpw
LOGICAL	pao
LOGICAL	lripaw
LOGICAL	ofgpw
LOGICAL	dftb
LOGICAL	scptb
LOGICAL	scp
LOGICAL	semi_empirical
LOGICAL	mulliken_restraint
LOGICAL	ddapc_restraint
LOGICAL	ddapc_restraint_is_spin
LOGICAL	ddapc_explicit_potential
LOGICAL	becke_restraint
LOGICAL	et_coupling_calc
LOGICAL	s2_restraint
INTEGER	do_ppl_method
INTEGER	wf_interpolation_method_nr
INTEGER	wf_extrapolation_order
REAL(KIND=dp)	cutoff
REAL(KIND=dp), dimension(:), pointer	e_cutoff
TYPE(mulliken_restraint_type), pointer	mulliken_restraint_control
TYPE(ddapc_restraint_p_type), dimension(:), pointer	ddapc_restraint_control
TYPE(becke_restraint_type), pointer	becke_control
TYPE(s2_restraint_type), pointer	s2_restraint_control
TYPE(dftb_control_type), pointer	dftb_control
TYPE(scptb_control_type), pointer	scptb_control
TYPE(semi_empirical_control_type), pointer	se_control
TYPE(gapw_control_type), pointer	gapw_control
TYPE(lripaw_control_type), pointer	lripaw_control
TYPE(pw_grid_option)	pw_grid_opt
LOGICAL	check_bcsr_code
INTEGER	bcsr_code
LOGICAL	skip_load_balance_distributed

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Detailed Description

Definition at line 263 of file cp_control_types.f90.

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Member Data Documentation

INTEGER cp_control_types::qs_control_type::bcsr_code [private]

Definition at line 312 of file cp_control_types.f90.

TYPE (becke_restraint_type),pointer cp_control_types::qs_control_type::becke_control [private]

Definition at line 303 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::becke_restraint [private]

Definition at line 293 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::check_bcsr_code [private]

Definition at line 311 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::commensurate_mgrids [private]

Definition at line 279 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::cutoff [private]

Definition at line 299 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::ddapc_explicit_potential [private]

Definition at line 292 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::ddapc_restraint [private]

Definition at line 290 of file cp_control_types.f90.

TYPE (ddapc_restraint_p_type),dimension(:),pointer cp_control_types::qs_control_type::ddapc_restraint_control [private]

Definition at line 302 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::ddapc_restraint_is_spin [private]

Definition at line 291 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::dftb [private]

Definition at line 285 of file cp_control_types.f90.

TYPE (dftb_control_type),pointer cp_control_types::qs_control_type::dftb_control [private]

Definition at line 305 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::do_kg [private]

Definition at line 278 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::do_ls_scf [private]

Definition at line 277 of file cp_control_types.f90.

INTEGER cp_control_types::qs_control_type::do_ppl_method [private]

Definition at line 296 of file cp_control_types.f90.

REAL(KIND = dp),dimension(:),pointer cp_control_types::qs_control_type::e_cutoff [private]

Definition at line 300 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_core_charge [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_filter_matrix [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_gvg_rspace [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_kg_orb [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_pgf_orb [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_ppl [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_ppnl [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_rho_gspace [private]

Definition at line 266 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::eps_rho_rspace [private]

Definition at line 266 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::et_coupling_calc [private]

Definition at line 294 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::gapw [private]

Definition at line 282 of file cp_control_types.f90.

TYPE (gapw_control_type),pointer cp_control_types::qs_control_type::gapw_control [private]

Definition at line 308 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::gapw_xc [private]

Definition at line 282 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::gpw [private]

Definition at line 282 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::lripaw [private]

Definition at line 283 of file cp_control_types.f90.

TYPE (lripaw_control_type),pointer cp_control_types::qs_control_type::lripaw_control [private]

Definition at line 309 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::map_consistent [private]

Definition at line 281 of file cp_control_types.f90.

CHARACTER(LEN=10) cp_control_types::qs_control_type::method [private]

Definition at line 264 of file cp_control_types.f90.

INTEGER cp_control_types::qs_control_type::method_id [private]

Definition at line 265 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::mulliken_restraint [private]

Definition at line 289 of file cp_control_types.f90.

TYPE (mulliken_restraint_type),pointer cp_control_types::qs_control_type::mulliken_restraint_control [private]

Definition at line 301 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::ofgpw [private]

Definition at line 284 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::pao [private]

Definition at line 282 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::progression_factor [private]

Definition at line 266 of file cp_control_types.f90.

TYPE (pw_grid_option) cp_control_types::qs_control_type::pw_grid_opt [private]

Definition at line 310 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::realspace_mgrids [private]

Definition at line 280 of file cp_control_types.f90.

REAL(KIND = dp) cp_control_types::qs_control_type::relative_cutoff [private]

Definition at line 266 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::s2_restraint [private]

Definition at line 295 of file cp_control_types.f90.

TYPE (s2_restraint_type),pointer cp_control_types::qs_control_type::s2_restraint_control [private]

Definition at line 304 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::scp [private]

Definition at line 287 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::scptb [private]

Definition at line 286 of file cp_control_types.f90.

TYPE (scptb_control_type),pointer cp_control_types::qs_control_type::scptb_control [private]

Definition at line 306 of file cp_control_types.f90.

TYPE (semi_empirical_control_type),pointer cp_control_types::qs_control_type::se_control [private]

Definition at line 307 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::semi_empirical [private]

Definition at line 288 of file cp_control_types.f90.

LOGICAL cp_control_types::qs_control_type::skip_load_balance_distributed [private]

Definition at line 313 of file cp_control_types.f90.

INTEGER cp_control_types::qs_control_type::wf_extrapolation_order [private]

Definition at line 298 of file cp_control_types.f90.

INTEGER cp_control_types::qs_control_type::wf_interpolation_method_nr [private]

Definition at line 297 of file cp_control_types.f90.

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

• cp_control_types.f90