Type containing main data for embedding potential optimization. More...

Data Fields
type(cp_fm_type), pointer	embed_pot_coef => NULL()

type(cp_fm_type), pointer	embed_pot_grad => NULL()

type(cp_fm_type), pointer	prev_step => NULL()

type(cp_fm_type), pointer	step => NULL()

type(cp_fm_type), pointer	embed_pot_hess => NULL()

type(cp_fm_type), pointer	prev_embed_pot_coef => NULL()

type(cp_fm_type), pointer	prev_embed_pot_grad => NULL()

type(cp_fm_type), pointer	prev_embed_pot_hess => NULL()

type(cp_fm_type), pointer	kinetic_mat => NULL()

real(kind=dp), dimension(:), allocatable	w_func

real(kind=dp), dimension(:), allocatable	max_diff

real(kind=dp), dimension(:), allocatable	int_diff

real(kind=dp), dimension(:), allocatable	int_diff_square

real(kind=dp), dimension(:), allocatable	max_grid_step

real(kind=dp), dimension(:), allocatable	max_subsys_dens_diff

integer	n_iter = -1

integer	i_iter = -1

integer	dimen_aux = -1

integer	last_accepted = -1

integer	dimen_var_aux = -1

real(kind=dp)	lambda = 0.0_dp

real(kind=dp)	allowed_decrease = 0.0_dp

real(kind=dp)	max_trad = 0.0_dp

real(kind=dp)	min_trad = 0.0_dp

real(kind=dp)	grad_norm = 0.0_dp

real(kind=dp)	vw_cutoff = 0.0_dp

real(kind=dp)	vw_smooth_cutoff_range = 0.0_dp

real(kind=dp)	eta = 0.0_dp

type(pw_r3d_rs_type), pointer	const_pot => NULL()

type(pw_r3d_rs_type), pointer	prev_embed_pot => NULL()

type(pw_r3d_rs_type), pointer	prev_spin_embed_pot => NULL()

type(pw_r3d_rs_type), pointer	pot_diff => NULL()

type(pw_r3d_rs_type), dimension(:), pointer	prev_grid_grad => NULL()

type(pw_r3d_rs_type), dimension(:), pointer	prev_grid_pot => NULL()

type(pw_r3d_rs_type), dimension(:), pointer	prev_subsys_dens => NULL()

type(pw_r3d_rs_type), dimension(:), pointer	v_w => NULL()

real(kind=dp)	reg_term = 0.0_dp

real(kind=dp)	trust_rad = 0.0_dp

real(kind=dp)	conv_max = 0.0_dp

real(kind=dp)	conv_int = 0.0_dp

real(kind=dp)	conv_max_spin = 0.0_dp

real(kind=dp)	conv_int_spin = 0.0_dp

real(kind=dp)	step_len = 0.0_dp

logical	accept_step = .FALSE.

logical	newton_step = .FALSE.

logical	level_shift = .FALSE.

logical	steep_desc = .FALSE.

logical	add_const_pot = .FALSE.

logical	converged = .FALSE.

logical	read_embed_pot = .FALSE.

logical	read_embed_pot_cube = .FALSE.

logical	change_spin = .FALSE.

logical	open_shell_embed = .FALSE.

logical	grid_opt = .FALSE.

logical	leeuwen = .FALSE.

logical	fab = .FALSE.

logical	coulomb_guess = .FALSE.

logical	fermi_amaldi = .FALSE.

logical	diff_guess = .FALSE.

integer, dimension(:), allocatable	all_nspins

type(lri_kind_type), dimension(:), pointer	lri => NULL()

Detailed Description

Type containing main data for embedding potential optimization.

Author: Vladimir Rybkin

Definition at line 67 of file embed_types.F.

Field Documentation

◆ embed_pot_coef

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::embed_pot_coef => NULL()

Definition at line 68 of file embed_types.F.

◆ embed_pot_grad

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::embed_pot_grad => NULL()

Definition at line 68 of file embed_types.F.

◆ prev_step

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::prev_step => NULL()

Definition at line 68 of file embed_types.F.

◆ step

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::step => NULL()

Definition at line 68 of file embed_types.F.

◆ embed_pot_hess

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::embed_pot_hess => NULL()

Definition at line 68 of file embed_types.F.

◆ prev_embed_pot_coef

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::prev_embed_pot_coef => NULL()

Definition at line 68 of file embed_types.F.

◆ prev_embed_pot_grad

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::prev_embed_pot_grad => NULL()

Definition at line 68 of file embed_types.F.

◆ prev_embed_pot_hess

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::prev_embed_pot_hess => NULL()

Definition at line 68 of file embed_types.F.

◆ kinetic_mat

type(cp_fm_type), pointer embed_types::opt_embed_pot_type::kinetic_mat => NULL()

Definition at line 68 of file embed_types.F.

◆ w_func

real(kind=dp), dimension(:), allocatable embed_types::opt_embed_pot_type::w_func

Definition at line 72 of file embed_types.F.

◆ max_diff

real(kind=dp), dimension(:), allocatable embed_types::opt_embed_pot_type::max_diff

Definition at line 72 of file embed_types.F.

◆ int_diff

real(kind=dp), dimension(:), allocatable embed_types::opt_embed_pot_type::int_diff

Definition at line 72 of file embed_types.F.

◆ int_diff_square

real(kind=dp), dimension(:), allocatable embed_types::opt_embed_pot_type::int_diff_square

Definition at line 72 of file embed_types.F.

◆ max_grid_step

real(kind=dp), dimension(:), allocatable embed_types::opt_embed_pot_type::max_grid_step

Definition at line 72 of file embed_types.F.

◆ max_subsys_dens_diff

real(kind=dp), dimension(:), allocatable embed_types::opt_embed_pot_type::max_subsys_dens_diff

Definition at line 72 of file embed_types.F.

◆ n_iter

integer embed_types::opt_embed_pot_type::n_iter = -1

Definition at line 74 of file embed_types.F.

◆ i_iter

integer embed_types::opt_embed_pot_type::i_iter = -1

Definition at line 74 of file embed_types.F.

◆ dimen_aux

integer embed_types::opt_embed_pot_type::dimen_aux = -1

Definition at line 74 of file embed_types.F.

◆ last_accepted

integer embed_types::opt_embed_pot_type::last_accepted = -1

Definition at line 74 of file embed_types.F.

◆ dimen_var_aux

integer embed_types::opt_embed_pot_type::dimen_var_aux = -1

Definition at line 74 of file embed_types.F.

◆ lambda

real(kind=dp) embed_types::opt_embed_pot_type::lambda = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ allowed_decrease

real(kind=dp) embed_types::opt_embed_pot_type::allowed_decrease = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ max_trad

real(kind=dp) embed_types::opt_embed_pot_type::max_trad = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ min_trad

real(kind=dp) embed_types::opt_embed_pot_type::min_trad = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ grad_norm

real(kind=dp) embed_types::opt_embed_pot_type::grad_norm = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ vw_cutoff

real(kind=dp) embed_types::opt_embed_pot_type::vw_cutoff = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ vw_smooth_cutoff_range

real(kind=dp) embed_types::opt_embed_pot_type::vw_smooth_cutoff_range = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ eta

real(kind=dp) embed_types::opt_embed_pot_type::eta = 0.0_dp

Definition at line 76 of file embed_types.F.

◆ const_pot

type(pw_r3d_rs_type), pointer embed_types::opt_embed_pot_type::const_pot => NULL()

Definition at line 80 of file embed_types.F.

◆ prev_embed_pot

type(pw_r3d_rs_type), pointer embed_types::opt_embed_pot_type::prev_embed_pot => NULL()

Definition at line 80 of file embed_types.F.

◆ prev_spin_embed_pot

type(pw_r3d_rs_type), pointer embed_types::opt_embed_pot_type::prev_spin_embed_pot => NULL()

Definition at line 80 of file embed_types.F.

◆ pot_diff

type(pw_r3d_rs_type), pointer embed_types::opt_embed_pot_type::pot_diff => NULL()

Definition at line 80 of file embed_types.F.

◆ prev_grid_grad

type(pw_r3d_rs_type), dimension(:), pointer embed_types::opt_embed_pot_type::prev_grid_grad => NULL()

Definition at line 82 of file embed_types.F.

◆ prev_grid_pot

type(pw_r3d_rs_type), dimension(:), pointer embed_types::opt_embed_pot_type::prev_grid_pot => NULL()

Definition at line 82 of file embed_types.F.

◆ prev_subsys_dens

type(pw_r3d_rs_type), dimension(:), pointer embed_types::opt_embed_pot_type::prev_subsys_dens => NULL()

Definition at line 82 of file embed_types.F.

◆ v_w

type(pw_r3d_rs_type), dimension(:), pointer embed_types::opt_embed_pot_type::v_w => NULL()

Definition at line 82 of file embed_types.F.

◆ reg_term

real(kind=dp) embed_types::opt_embed_pot_type::reg_term = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ trust_rad

real(kind=dp) embed_types::opt_embed_pot_type::trust_rad = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ conv_max

real(kind=dp) embed_types::opt_embed_pot_type::conv_max = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ conv_int

real(kind=dp) embed_types::opt_embed_pot_type::conv_int = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ conv_max_spin

real(kind=dp) embed_types::opt_embed_pot_type::conv_max_spin = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ conv_int_spin

real(kind=dp) embed_types::opt_embed_pot_type::conv_int_spin = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ step_len

real(kind=dp) embed_types::opt_embed_pot_type::step_len = 0.0_dp

Definition at line 84 of file embed_types.F.

◆ accept_step

logical embed_types::opt_embed_pot_type::accept_step = .FALSE.

Definition at line 87 of file embed_types.F.

◆ newton_step

logical embed_types::opt_embed_pot_type::newton_step = .FALSE.

Definition at line 87 of file embed_types.F.

◆ level_shift

logical embed_types::opt_embed_pot_type::level_shift = .FALSE.

Definition at line 87 of file embed_types.F.

◆ steep_desc

logical embed_types::opt_embed_pot_type::steep_desc = .FALSE.

Definition at line 87 of file embed_types.F.

◆ add_const_pot

logical embed_types::opt_embed_pot_type::add_const_pot = .FALSE.

Definition at line 87 of file embed_types.F.

◆ converged

logical embed_types::opt_embed_pot_type::converged = .FALSE.

Definition at line 87 of file embed_types.F.

◆ read_embed_pot

logical embed_types::opt_embed_pot_type::read_embed_pot = .FALSE.

Definition at line 87 of file embed_types.F.

◆ read_embed_pot_cube

logical embed_types::opt_embed_pot_type::read_embed_pot_cube = .FALSE.

Definition at line 87 of file embed_types.F.

◆ change_spin

logical embed_types::opt_embed_pot_type::change_spin = .FALSE.

Definition at line 87 of file embed_types.F.

◆ open_shell_embed

logical embed_types::opt_embed_pot_type::open_shell_embed = .FALSE.

Definition at line 87 of file embed_types.F.

◆ grid_opt

logical embed_types::opt_embed_pot_type::grid_opt = .FALSE.

Definition at line 87 of file embed_types.F.

◆ leeuwen

logical embed_types::opt_embed_pot_type::leeuwen = .FALSE.

Definition at line 87 of file embed_types.F.

◆ fab

logical embed_types::opt_embed_pot_type::fab = .FALSE.

Definition at line 87 of file embed_types.F.

◆ coulomb_guess

logical embed_types::opt_embed_pot_type::coulomb_guess = .FALSE.

Definition at line 87 of file embed_types.F.

◆ fermi_amaldi

logical embed_types::opt_embed_pot_type::fermi_amaldi = .FALSE.

Definition at line 87 of file embed_types.F.

◆ diff_guess

logical embed_types::opt_embed_pot_type::diff_guess = .FALSE.

Definition at line 87 of file embed_types.F.

◆ all_nspins

integer, dimension(:), allocatable embed_types::opt_embed_pot_type::all_nspins

Definition at line 95 of file embed_types.F.

◆ lri

type(lri_kind_type), dimension(:), pointer embed_types::opt_embed_pot_type::lri => NULL()

Definition at line 96 of file embed_types.F.

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

embed_types.F

Data Fields

Detailed Description

Field Documentation

◆ embed_pot_coef

◆ embed_pot_grad

◆ prev_step

◆ step

◆ embed_pot_hess

◆ prev_embed_pot_coef

◆ prev_embed_pot_grad

◆ prev_embed_pot_hess

◆ kinetic_mat

◆ w_func

◆ max_diff

◆ int_diff

◆ int_diff_square

◆ max_grid_step

◆ max_subsys_dens_diff

◆ n_iter

◆ i_iter

◆ dimen_aux

◆ last_accepted

◆ dimen_var_aux

◆ lambda

◆ allowed_decrease

◆ max_trad

◆ min_trad

◆ grad_norm

◆ vw_cutoff

◆ vw_smooth_cutoff_range

◆ eta

◆ const_pot

◆ prev_embed_pot

◆ prev_spin_embed_pot

◆ pot_diff

◆ prev_grid_grad

◆ prev_grid_pot

◆ prev_subsys_dens

◆ v_w

◆ reg_term

◆ trust_rad

◆ conv_max

◆ conv_int

◆ conv_max_spin

◆ conv_int_spin

◆ step_len

◆ accept_step

◆ newton_step

◆ level_shift

◆ steep_desc

◆ add_const_pot

◆ converged

◆ read_embed_pot

◆ read_embed_pot_cube

◆ change_spin

◆ open_shell_embed

◆ grid_opt

◆ leeuwen

◆ fab

◆ coulomb_guess

◆ fermi_amaldi

◆ diff_guess

◆ all_nspins

◆ lri