Contains information on the Harris method. More...

Data Fields
integer	energy_functional = 0

integer	density_source = 0

integer	orbital_basis = 0

character(len=default_string_length)	density_filename = ""

integer	fit_max_iter = 50

integer	fit_max_backtrack = 20

integer	fit_method = 0

real(kind=dp)	fit_eps = 1.0E-3_dp

real(kind=dp)	fit_step_size = 1.0_dp

real(kind=dp)	fit_temperature = 0.0_dp

real(kind=dp)	fit_relative_entropy_weight = 1.0E-3_dp

logical	density_fit_ready = .FALSE.

logical	density_target_ready = .FALSE.

logical	direct_density_matrix_energy = .FALSE.

type(harris_energy_type)	energy

type(harris_rhoin_type)	rhoin

type(pw_r3d_rs_type)	vh_rspace = pw_r3d_rs_type()

type(pw_r3d_rs_type), dimension(:), pointer	vxc_rspace => Null()

type(pw_r3d_rs_type)	density_fit_rspace = pw_r3d_rs_type()

type(pw_r3d_rs_type)	density_target_rspace = pw_r3d_rs_type()

logical	debug_forces = .FALSE.

logical	debug_stress = .FALSE.

Detailed Description

Contains information on the Harris method.

History: 07.2024 created

Author: JGH

Definition at line 66 of file qs_harris_types.F.

Field Documentation

◆ energy_functional

integer qs_harris_types::harris_type::energy_functional = 0

Definition at line 67 of file qs_harris_types.F.

◆ density_source

integer qs_harris_types::harris_type::density_source = 0

Definition at line 68 of file qs_harris_types.F.

◆ orbital_basis

integer qs_harris_types::harris_type::orbital_basis = 0

Definition at line 69 of file qs_harris_types.F.

◆ density_filename

character(len=default_string_length) qs_harris_types::harris_type::density_filename = ""

Definition at line 70 of file qs_harris_types.F.

◆ fit_max_iter

integer qs_harris_types::harris_type::fit_max_iter = 50

Definition at line 71 of file qs_harris_types.F.

◆ fit_max_backtrack

integer qs_harris_types::harris_type::fit_max_backtrack = 20

Definition at line 72 of file qs_harris_types.F.

◆ fit_method

integer qs_harris_types::harris_type::fit_method = 0

Definition at line 73 of file qs_harris_types.F.

◆ fit_eps

real(kind=dp) qs_harris_types::harris_type::fit_eps = 1.0E-3_dp

Definition at line 74 of file qs_harris_types.F.

◆ fit_step_size

real(kind=dp) qs_harris_types::harris_type::fit_step_size = 1.0_dp

Definition at line 75 of file qs_harris_types.F.

◆ fit_temperature

real(kind=dp) qs_harris_types::harris_type::fit_temperature = 0.0_dp

Definition at line 76 of file qs_harris_types.F.

◆ fit_relative_entropy_weight

real(kind=dp) qs_harris_types::harris_type::fit_relative_entropy_weight = 1.0E-3_dp

Definition at line 77 of file qs_harris_types.F.

◆ density_fit_ready

logical qs_harris_types::harris_type::density_fit_ready = .FALSE.

Definition at line 78 of file qs_harris_types.F.

◆ density_target_ready

logical qs_harris_types::harris_type::density_target_ready = .FALSE.

Definition at line 79 of file qs_harris_types.F.

◆ direct_density_matrix_energy

logical qs_harris_types::harris_type::direct_density_matrix_energy = .FALSE.

Definition at line 80 of file qs_harris_types.F.

◆ energy

type(harris_energy_type) qs_harris_types::harris_type::energy

Definition at line 82 of file qs_harris_types.F.

◆ rhoin

type(harris_rhoin_type) qs_harris_types::harris_type::rhoin

Definition at line 84 of file qs_harris_types.F.

◆ vh_rspace

type(pw_r3d_rs_type) qs_harris_types::harris_type::vh_rspace = pw_r3d_rs_type()

Definition at line 86 of file qs_harris_types.F.

◆ vxc_rspace

type(pw_r3d_rs_type), dimension(:), pointer qs_harris_types::harris_type::vxc_rspace => Null()

Definition at line 87 of file qs_harris_types.F.

◆ density_fit_rspace

type(pw_r3d_rs_type) qs_harris_types::harris_type::density_fit_rspace = pw_r3d_rs_type()

Definition at line 88 of file qs_harris_types.F.

◆ density_target_rspace

type(pw_r3d_rs_type) qs_harris_types::harris_type::density_target_rspace = pw_r3d_rs_type()

Definition at line 89 of file qs_harris_types.F.

◆ debug_forces

logical qs_harris_types::harris_type::debug_forces = .FALSE.

Definition at line 92 of file qs_harris_types.F.

◆ debug_stress

logical qs_harris_types::harris_type::debug_stress = .FALSE.

Definition at line 93 of file qs_harris_types.F.

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

qs_harris_types.F

Data Fields