Data Fields
real(kind=dp)	eps_pao = 0.0_dp

real(kind=dp)	cg_reset_limit = 0.1_dp

real(kind=dp)	mixing = 0.0_dp

real(kind=dp)	regularization = 0.0_dp

real(kind=dp)	penalty_dist = 0.0_dp

real(kind=dp)	penalty_strength = 0.0_dp

real(kind=dp)	check_unitary_tol = 0.0_dp

real(kind=dp)	check_grad_tol = 0.0_dp

real(kind=dp)	num_grad_eps = 0.0_dp

real(kind=dp)	eps_pgf = 0.0_dp

real(kind=dp)	linpot_precon_delta = 0.0_dp

real(kind=dp)	linpot_init_delta = 0.0_dp

real(kind=dp)	linpot_regu_delta = 0.0_dp

real(kind=dp)	linpot_regu_strength = 0.0_dp

integer	num_grad_order = -1

integer	max_pao = -1

integer	max_cycles = -1

integer	write_cycles = -1

integer	parameterization = -1

integer	optimizer = -1

integer	cg_init_steps = -1

logical	precondition = .FALSE.

character(len=default_path_length)	preopt_dm_file = ""

character(len=default_path_length)	restart_file = ""

type(filename_type), dimension(:), allocatable	ml_training_set

integer	ml_method = -1

integer	ml_prior = -1

integer	ml_descriptor = -1

real(kind=dp)	ml_tolerance = 0.0_dp

real(kind=dp)	gp_noise_var = 0.0_dp

real(kind=dp)	gp_scale = 0.0_dp

integer	iw = -1

integer	iw_atoms = -1

integer	iw_gap = -1

integer	iw_fockev = -1

integer	iw_opt = -1

integer	iw_mlvar = -1

integer	iw_mldata = -1

integer	istep = -1

real(kind=dp)	energy_prev = 0.0_dp

real(kind=dp)	step_start_time = 0.0_dp

real(kind=dp)	norm_g = 0.0_dp

type(linesearch_type)	linesearch = linesearch_type()

logical	matrix_x_ready = .FALSE.

logical	matrix_p_ready = .FALSE.

logical	constants_ready = .FALSE.

logical	need_initial_scf = .FALSE.

type(dbcsr_type)	matrix_x

type(dbcsr_type)	matrix_u0

type(dbcsr_type)	matrix_h0

type(dbcsr_type)	matrix_y

type(dbcsr_type)	matrix_n

type(dbcsr_type)	matrix_n_diag

type(dbcsr_type)	matrix_n_inv

type(dbcsr_type)	matrix_n_inv_diag

type(dbcsr_type)	matrix_x_orig

type(dbcsr_type)	matrix_g

type(dbcsr_type)	matrix_g_prev

type(dbcsr_type)	matrix_d

type(dbcsr_type)	matrix_d_preconed

type(dbcsr_type)	matrix_v_terms

type(dbcsr_type)	matrix_bfgs

type(dbcsr_type)	matrix_precon

type(dbcsr_type)	matrix_precon_inv

type(dbcsr_type)	matrix_r

type(training_matrix_type), dimension(:), allocatable	ml_training_matrices

type(pao_model_type), dimension(:), allocatable	models

type(dbcsr_distribution_type)	diag_distribution

Detailed Description

Definition at line 147 of file pao_types.F.

Field Documentation

◆ eps_pao

real(kind=dp) pao_types::pao_env_type::eps_pao = 0.0_dp

Definition at line 149 of file pao_types.F.

◆ cg_reset_limit

real(kind=dp) pao_types::pao_env_type::cg_reset_limit = 0.1_dp

Definition at line 150 of file pao_types.F.

◆ mixing

real(kind=dp) pao_types::pao_env_type::mixing = 0.0_dp

Definition at line 151 of file pao_types.F.

◆ regularization

real(kind=dp) pao_types::pao_env_type::regularization = 0.0_dp

Definition at line 152 of file pao_types.F.

◆ penalty_dist

real(kind=dp) pao_types::pao_env_type::penalty_dist = 0.0_dp

Definition at line 153 of file pao_types.F.

◆ penalty_strength

real(kind=dp) pao_types::pao_env_type::penalty_strength = 0.0_dp

Definition at line 154 of file pao_types.F.

◆ check_unitary_tol

real(kind=dp) pao_types::pao_env_type::check_unitary_tol = 0.0_dp

Definition at line 155 of file pao_types.F.

◆ check_grad_tol

real(kind=dp) pao_types::pao_env_type::check_grad_tol = 0.0_dp

Definition at line 156 of file pao_types.F.

◆ num_grad_eps

real(kind=dp) pao_types::pao_env_type::num_grad_eps = 0.0_dp

Definition at line 157 of file pao_types.F.

◆ eps_pgf

real(kind=dp) pao_types::pao_env_type::eps_pgf = 0.0_dp

Definition at line 158 of file pao_types.F.

◆ linpot_precon_delta

real(kind=dp) pao_types::pao_env_type::linpot_precon_delta = 0.0_dp

Definition at line 159 of file pao_types.F.

◆ linpot_init_delta

real(kind=dp) pao_types::pao_env_type::linpot_init_delta = 0.0_dp

Definition at line 160 of file pao_types.F.

◆ linpot_regu_delta

real(kind=dp) pao_types::pao_env_type::linpot_regu_delta = 0.0_dp

Definition at line 161 of file pao_types.F.

◆ linpot_regu_strength

real(kind=dp) pao_types::pao_env_type::linpot_regu_strength = 0.0_dp

Definition at line 162 of file pao_types.F.

◆ num_grad_order

integer pao_types::pao_env_type::num_grad_order = -1

Definition at line 163 of file pao_types.F.

◆ max_pao

integer pao_types::pao_env_type::max_pao = -1

Definition at line 164 of file pao_types.F.

◆ max_cycles

integer pao_types::pao_env_type::max_cycles = -1

Definition at line 165 of file pao_types.F.

◆ write_cycles

integer pao_types::pao_env_type::write_cycles = -1

Definition at line 166 of file pao_types.F.

◆ parameterization

integer pao_types::pao_env_type::parameterization = -1

Definition at line 167 of file pao_types.F.

◆ optimizer

integer pao_types::pao_env_type::optimizer = -1

Definition at line 168 of file pao_types.F.

◆ cg_init_steps

integer pao_types::pao_env_type::cg_init_steps = -1

Definition at line 169 of file pao_types.F.

◆ precondition

logical pao_types::pao_env_type::precondition = .FALSE.

Definition at line 170 of file pao_types.F.

◆ preopt_dm_file

character(len=default_path_length) pao_types::pao_env_type::preopt_dm_file = ""

Definition at line 171 of file pao_types.F.

◆ restart_file

character(len=default_path_length) pao_types::pao_env_type::restart_file = ""

Definition at line 172 of file pao_types.F.

◆ ml_training_set

type(filename_type), dimension(:), allocatable pao_types::pao_env_type::ml_training_set

Definition at line 173 of file pao_types.F.

◆ ml_method

integer pao_types::pao_env_type::ml_method = -1

Definition at line 175 of file pao_types.F.

◆ ml_prior

integer pao_types::pao_env_type::ml_prior = -1

Definition at line 176 of file pao_types.F.

◆ ml_descriptor

integer pao_types::pao_env_type::ml_descriptor = -1

Definition at line 177 of file pao_types.F.

◆ ml_tolerance

real(kind=dp) pao_types::pao_env_type::ml_tolerance = 0.0_dp

Definition at line 178 of file pao_types.F.

◆ gp_noise_var

real(kind=dp) pao_types::pao_env_type::gp_noise_var = 0.0_dp

Definition at line 179 of file pao_types.F.

◆ gp_scale

real(kind=dp) pao_types::pao_env_type::gp_scale = 0.0_dp

Definition at line 180 of file pao_types.F.

◆ iw

integer pao_types::pao_env_type::iw = -1

Definition at line 183 of file pao_types.F.

◆ iw_atoms

integer pao_types::pao_env_type::iw_atoms = -1

Definition at line 184 of file pao_types.F.

◆ iw_gap

integer pao_types::pao_env_type::iw_gap = -1

Definition at line 185 of file pao_types.F.

◆ iw_fockev

integer pao_types::pao_env_type::iw_fockev = -1

Definition at line 186 of file pao_types.F.

◆ iw_opt

integer pao_types::pao_env_type::iw_opt = -1

Definition at line 187 of file pao_types.F.

◆ iw_mlvar

integer pao_types::pao_env_type::iw_mlvar = -1

Definition at line 188 of file pao_types.F.

◆ iw_mldata

integer pao_types::pao_env_type::iw_mldata = -1

Definition at line 189 of file pao_types.F.

◆ istep

integer pao_types::pao_env_type::istep = -1

Definition at line 192 of file pao_types.F.

◆ energy_prev

real(kind=dp) pao_types::pao_env_type::energy_prev = 0.0_dp

Definition at line 193 of file pao_types.F.

◆ step_start_time

real(kind=dp) pao_types::pao_env_type::step_start_time = 0.0_dp

Definition at line 194 of file pao_types.F.

◆ norm_g

real(kind=dp) pao_types::pao_env_type::norm_g = 0.0_dp

Definition at line 195 of file pao_types.F.

◆ linesearch

type(linesearch_type) pao_types::pao_env_type::linesearch = linesearch_type()

Definition at line 196 of file pao_types.F.

◆ matrix_x_ready

logical pao_types::pao_env_type::matrix_x_ready = .FALSE.

Definition at line 197 of file pao_types.F.

◆ matrix_p_ready

logical pao_types::pao_env_type::matrix_p_ready = .FALSE.

Definition at line 198 of file pao_types.F.

◆ constants_ready

logical pao_types::pao_env_type::constants_ready = .FALSE.

Definition at line 199 of file pao_types.F.

◆ need_initial_scf

logical pao_types::pao_env_type::need_initial_scf = .FALSE.

Definition at line 200 of file pao_types.F.

◆ matrix_x

type(dbcsr_type) pao_types::pao_env_type::matrix_x

Definition at line 203 of file pao_types.F.

◆ matrix_u0

type(dbcsr_type) pao_types::pao_env_type::matrix_u0

Definition at line 204 of file pao_types.F.

◆ matrix_h0

type(dbcsr_type) pao_types::pao_env_type::matrix_h0

Definition at line 205 of file pao_types.F.

◆ matrix_y

type(dbcsr_type) pao_types::pao_env_type::matrix_y

Definition at line 206 of file pao_types.F.

◆ matrix_n

type(dbcsr_type) pao_types::pao_env_type::matrix_n

Definition at line 207 of file pao_types.F.

◆ matrix_n_diag

type(dbcsr_type) pao_types::pao_env_type::matrix_n_diag

Definition at line 208 of file pao_types.F.

◆ matrix_n_inv

type(dbcsr_type) pao_types::pao_env_type::matrix_n_inv

Definition at line 209 of file pao_types.F.

◆ matrix_n_inv_diag

type(dbcsr_type) pao_types::pao_env_type::matrix_n_inv_diag

Definition at line 210 of file pao_types.F.

◆ matrix_x_orig

type(dbcsr_type) pao_types::pao_env_type::matrix_x_orig

Definition at line 211 of file pao_types.F.

◆ matrix_g

type(dbcsr_type) pao_types::pao_env_type::matrix_g

Definition at line 212 of file pao_types.F.

◆ matrix_g_prev

type(dbcsr_type) pao_types::pao_env_type::matrix_g_prev

Definition at line 213 of file pao_types.F.

◆ matrix_d

type(dbcsr_type) pao_types::pao_env_type::matrix_d

Definition at line 214 of file pao_types.F.

◆ matrix_d_preconed

type(dbcsr_type) pao_types::pao_env_type::matrix_d_preconed

Definition at line 215 of file pao_types.F.

◆ matrix_v_terms

type(dbcsr_type) pao_types::pao_env_type::matrix_v_terms

Definition at line 216 of file pao_types.F.

◆ matrix_bfgs

type(dbcsr_type) pao_types::pao_env_type::matrix_bfgs

Definition at line 217 of file pao_types.F.

◆ matrix_precon

type(dbcsr_type) pao_types::pao_env_type::matrix_precon

Definition at line 218 of file pao_types.F.

◆ matrix_precon_inv

type(dbcsr_type) pao_types::pao_env_type::matrix_precon_inv

Definition at line 219 of file pao_types.F.

◆ matrix_r

type(dbcsr_type) pao_types::pao_env_type::matrix_r

Definition at line 220 of file pao_types.F.

◆ ml_training_matrices

type(training_matrix_type), dimension(:), allocatable pao_types::pao_env_type::ml_training_matrices

Definition at line 222 of file pao_types.F.

◆ models

type(pao_model_type), dimension(:), allocatable pao_types::pao_env_type::models

Definition at line 225 of file pao_types.F.

◆ diag_distribution

type(dbcsr_distribution_type) pao_types::pao_env_type::diag_distribution

Definition at line 228 of file pao_types.F.

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

pao_types.F

Data Fields