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(git:c5411e0)
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(git:c5411e0)
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Data Fields | |
| type(mp_para_env_type), pointer | para_env => NULL() |
| type(cp_blacs_env_type), pointer | blacs_env => NULL() |
| integer | nspins = 0 |
| integer | nelectrons_total = 0 |
| integer | naos = 0 |
| integer | natoms = 0 |
| integer | nmolecules = 0 |
| integer, dimension(2) | nelectrons_spin = 0 |
| integer | ndomains = 0 |
| integer, dimension(:, :), allocatable | nocc_of_domain |
| integer, dimension(:), allocatable | nbasis_of_domain |
| integer, dimension(:, :), allocatable | nvirt_full_of_domain |
| integer, dimension(:, :), allocatable | nvirt_of_domain |
| integer, dimension(:, :), allocatable | nvirt_disc_of_domain |
| real(kind=dp), dimension(:, :), allocatable | mu_of_domain |
| integer, dimension(:), allocatable | first_atom_of_domain |
| integer, dimension(:), allocatable | last_atom_of_domain |
| integer, dimension(:), allocatable | domain_index_of_ao |
| integer, dimension(:), allocatable | domain_index_of_atom |
| integer, dimension(:), allocatable | charge_of_domain |
| integer, dimension(:), allocatable | multiplicity_of_domain |
| type(dbcsr_type), dimension(:), allocatable | quench_t |
| type(dbcsr_type), dimension(:), allocatable | quench_t_blk |
| type(domain_map_type), dimension(:), allocatable | domain_map |
| integer | domain_layout_mos = 0 |
| integer | domain_layout_aos = 0 |
| integer | constraint_type = 0 |
| integer | mat_distr_aos = 0 |
| integer | mat_distr_mos = 0 |
| integer, dimension(:), allocatable | domain_index_of_ao_block |
| integer, dimension(:), allocatable | domain_index_of_mo_block |
| logical | need_previous_ks = .FALSE. |
| logical | need_virtuals = .FALSE. |
| logical | need_orbital_energies = .FALSE. |
| logical | s_inv_done = .FALSE. |
| logical | s_sqrt_done = .FALSE. |
| real(kind=dp) | almo_scf_energy = 0.0_dp |
| logical | orthogonal_basis = .FALSE. |
| logical | fixed_mu = .FALSE. |
| logical | return_orthogonalized_mos = .FALSE. |
| logical | construct_nlmos = .FALSE. |
| logical | smear = .FALSE. |
| real(kind=dp) | smear_e_temp = 0.0_dp |
| real(kind=dp), dimension(:), allocatable | kts |
| real(kind=dp), dimension(:, :), allocatable | mo_energies |
| real(kind=dp), dimension(:, :), allocatable | real_ne_of_domain |
| real(kind=dp) | eps_filter = 0.0_dp |
| integer | xalmo_trial_wf = 0 |
| integer | almo_scf_guess = 0 |
| real(kind=dp) | eps_prev_guess = 0.0_dp |
| integer | order_lanczos = 0 |
| real(kind=dp) | matrix_iter_eps_error_factor = 0.0_dp |
| real(kind=dp) | eps_lanczos = 0.0_dp |
| integer | max_iter_lanczos = 0 |
| real(kind=dp) | mixing_fraction = 0.0_dp |
| real(kind=dp) | mu = 0.0_dp |
| integer | almo_update_algorithm = 0 |
| integer | xalmo_update_algorithm = 0 |
| integer | sigma_inv_algorithm = 0 |
| real(kind=dp) | overlap_determinant = 0.0_dp |
| logical | perturbative_delocalization = .FALSE. |
| integer | quencher_radius_type = 0 |
| real(kind=dp) | quencher_r0_factor = 0.0_dp |
| real(kind=dp) | quencher_r1_factor = 0.0_dp |
| real(kind=dp) | quencher_s0 = 0.0_dp |
| real(kind=dp) | quencher_s1 = 0.0_dp |
| real(kind=dp) | envelope_amplitude = 0.0_dp |
| type(almo_scf_history_type) | almo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null()) |
| type(almo_scf_history_type) | xalmo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null()) |
| integer | almo_extrapolation_order = 0 |
| integer | xalmo_extrapolation_order = 0 |
| logical | calc_forces = .FALSE. |
| type(dbcsr_type), dimension(1) | matrix_s |
| type(dbcsr_type), dimension(1) | matrix_s_inv |
| type(dbcsr_type), dimension(1) | matrix_s_sqrt |
| type(dbcsr_type), dimension(1) | matrix_s_sqrt_inv |
| type(dbcsr_type), dimension(1) | matrix_s_blk |
| type(dbcsr_type), dimension(1) | matrix_s_blk_inv |
| type(dbcsr_type), dimension(1) | matrix_s_blk_sqrt |
| type(dbcsr_type), dimension(1) | matrix_s_blk_sqrt_inv |
| type(dbcsr_type), dimension(:), allocatable | matrix_t_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_t |
| type(dbcsr_type), dimension(:), allocatable | matrix_t_tr |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_inv |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_sqrt |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_sqrt_inv |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_inv_0deloc |
| type(dbcsr_type), dimension(:), allocatable | matrix_err_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_err_xx |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_vv |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_vv_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_vv_sqrt |
| type(dbcsr_type), dimension(:), allocatable | matrix_sigma_vv_sqrt_inv |
| type(dbcsr_type), dimension(:), allocatable | matrix_vv_full_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_vv_disc_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_vv_disc |
| type(dbcsr_type), dimension(:), allocatable | matrix_vo |
| type(dbcsr_type), dimension(:), allocatable | matrix_ov |
| type(dbcsr_type), dimension(:), allocatable | matrix_ov_full |
| type(dbcsr_type), dimension(:), allocatable | matrix_ov_disc |
| type(dbcsr_type), dimension(:), allocatable | matrix_x |
| type(dbcsr_type), dimension(:), allocatable | matrix_k_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_k_tr |
| type(dbcsr_type), dimension(:), allocatable | matrix_k_blk_ones |
| type(dbcsr_type), dimension(:), allocatable | matrix_v_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_v |
| type(dbcsr_type), dimension(:), allocatable | matrix_v_full_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_v_disc |
| type(dbcsr_type), dimension(:), allocatable | matrix_v_disc_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_ks |
| type(dbcsr_type), dimension(:), allocatable | matrix_ks_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_ks_0deloc |
| type(dbcsr_type), dimension(:), allocatable | matrix_p |
| type(dbcsr_type), dimension(:), allocatable | matrix_p_blk |
| type(dbcsr_type), dimension(:), allocatable | matrix_eoo |
| type(dbcsr_type), dimension(:), allocatable | matrix_evv_full |
| type(dbcsr_type), dimension(:), allocatable | opt_k_t_rr |
| type(dbcsr_type), dimension(:), allocatable | opt_k_t_dd |
| type(dbcsr_type), dimension(:), allocatable | opt_k_denom |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_preconditioner |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_s_inv |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_s_sqrt |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_s_sqrt_inv |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_ks_xx |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_t |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_err |
| type(domain_submatrix_type), dimension(:, :), allocatable | domain_r_down_up |
| integer, dimension(:), allocatable | cpu_of_domain |
| type(almo_analysis_type) | almo_analysis = almo_analysis_type() |
| type(optimizer_options_type) | opt_block_diag_diis = optimizer_options_type() |
| type(optimizer_options_type) | opt_block_diag_pcg = optimizer_options_type() |
| type(optimizer_options_type) | opt_xalmo_diis = optimizer_options_type() |
| type(optimizer_options_type) | opt_xalmo_pcg = optimizer_options_type() |
| type(optimizer_options_type) | opt_xalmo_trustr = optimizer_options_type() |
| type(optimizer_options_type) | opt_nlmo_pcg = optimizer_options_type() |
| type(optimizer_options_type) | opt_block_diag_trustr = optimizer_options_type() |
| type(optimizer_options_type) | opt_xalmo_newton_pcg_solver = optimizer_options_type() |
| type(optimizer_options_type) | opt_k_pcg = optimizer_options_type() |
| integer | deloc_method = 0 |
| logical | deloc_use_occ_orbs = .FALSE. |
| logical | deloc_cayley_use_virt_orbs = .FALSE. |
| integer | deloc_cayley_tensor_type = 0 |
| logical | deloc_cayley_linear = .FALSE. |
| integer | deloc_cayley_conjugator = 0 |
| real(kind=dp) | deloc_cayley_eps_convergence = 0.0_dp |
| integer | deloc_cayley_max_iter = 0 |
| integer | deloc_truncate_virt = 0 |
| integer | deloc_virt_per_domain = 0 |
| logical | deloc_cayley_occ_precond = .FALSE. |
| logical | deloc_cayley_vir_precond = .FALSE. |
| integer | opt_k_conjugator = 0 |
| real(kind=dp) | opt_k_eps_convergence = 0.0_dp |
| real(kind=dp) | opt_k_trial_step_size = 0.0_dp |
| integer | opt_k_max_iter = 0 |
| integer | opt_k_outer_max_iter = 0 |
| real(kind=dp) | opt_k_trial_step_size_multiplier = 0.0_dp |
| integer | opt_k_conj_iter_start = 0 |
| integer | opt_k_prec_iter_start = 0 |
| integer | opt_k_conj_iter_freq = 0 |
| integer | opt_k_prec_iter_freq = 0 |
| integer | integer01 = 0 |
| integer | integer02 = 0 |
| integer | integer03 = 0 |
| integer | integer04 = 0 |
| integer | integer05 = 0 |
| real(kind=dp) | real01 = 0.0_dp |
| real(kind=dp) | real02 = 0.0_dp |
| real(kind=dp) | real03 = 0.0_dp |
| real(kind=dp) | real04 = 0.0_dp |
| real(kind=dp) | real05 = 0.0_dp |
| logical | logical01 = .FALSE. |
| logical | logical02 = .FALSE. |
| logical | logical03 = .FALSE. |
| logical | logical04 = .FALSE. |
| logical | logical05 = .FALSE. |
Definition at line 104 of file almo_scf_types.F.
| type(mp_para_env_type), pointer almo_scf_types::almo_scf_env_type::para_env => NULL() |
Definition at line 106 of file almo_scf_types.F.
| type(cp_blacs_env_type), pointer almo_scf_types::almo_scf_env_type::blacs_env => NULL() |
Definition at line 107 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::nspins = 0 |
Definition at line 109 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::nelectrons_total = 0 |
Definition at line 109 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::naos = 0 |
Definition at line 109 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::natoms = 0 |
Definition at line 110 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::nmolecules = 0 |
Definition at line 110 of file almo_scf_types.F.
| integer, dimension(2) almo_scf_types::almo_scf_env_type::nelectrons_spin = 0 |
Definition at line 111 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::ndomains = 0 |
Definition at line 126 of file almo_scf_types.F.
| integer, dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::nocc_of_domain |
Definition at line 140 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::nbasis_of_domain |
Definition at line 142 of file almo_scf_types.F.
| integer, dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::nvirt_full_of_domain |
Definition at line 144 of file almo_scf_types.F.
| integer, dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::nvirt_of_domain |
Definition at line 146 of file almo_scf_types.F.
| integer, dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::nvirt_disc_of_domain |
Definition at line 148 of file almo_scf_types.F.
| real(kind=dp), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::mu_of_domain |
Definition at line 150 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::first_atom_of_domain |
Definition at line 151 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::last_atom_of_domain |
Definition at line 152 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::domain_index_of_ao |
Definition at line 155 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::domain_index_of_atom |
Definition at line 156 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::charge_of_domain |
Definition at line 159 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::multiplicity_of_domain |
Definition at line 161 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::quench_t |
Definition at line 168 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::quench_t_blk |
Definition at line 169 of file almo_scf_types.F.
| type(domain_map_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::domain_map |
Definition at line 171 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::domain_layout_mos = 0 |
Definition at line 180 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::domain_layout_aos = 0 |
Definition at line 180 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::constraint_type = 0 |
Definition at line 182 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::mat_distr_aos = 0 |
Definition at line 204 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::mat_distr_mos = 0 |
Definition at line 204 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::domain_index_of_ao_block |
Definition at line 206 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::domain_index_of_mo_block |
Definition at line 207 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::need_previous_ks = .FALSE. |
Definition at line 209 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::need_virtuals = .FALSE. |
Definition at line 210 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::need_orbital_energies = .FALSE. |
Definition at line 211 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::s_inv_done = .FALSE. |
Definition at line 212 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::s_sqrt_done = .FALSE. |
Definition at line 213 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::almo_scf_energy = 0.0_dp |
Definition at line 214 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::orthogonal_basis = .FALSE. |
Definition at line 215 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::fixed_mu = .FALSE. |
Definition at line 215 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::return_orthogonalized_mos = .FALSE. |
Definition at line 216 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::construct_nlmos = .FALSE. |
Definition at line 216 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::smear = .FALSE. |
Definition at line 220 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::smear_e_temp = 0.0_dp |
Definition at line 222 of file almo_scf_types.F.
| real(kind=dp), dimension(:), allocatable almo_scf_types::almo_scf_env_type::kts |
Definition at line 223 of file almo_scf_types.F.
| real(kind=dp), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::mo_energies |
Definition at line 225 of file almo_scf_types.F.
| real(kind=dp), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::real_ne_of_domain |
Definition at line 228 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::eps_filter = 0.0_dp |
Definition at line 231 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::xalmo_trial_wf = 0 |
Definition at line 232 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::almo_scf_guess = 0 |
Definition at line 233 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::eps_prev_guess = 0.0_dp |
Definition at line 234 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::order_lanczos = 0 |
Definition at line 235 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::matrix_iter_eps_error_factor = 0.0_dp |
Definition at line 236 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::eps_lanczos = 0.0_dp |
Definition at line 237 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::max_iter_lanczos = 0 |
Definition at line 238 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::mixing_fraction = 0.0_dp |
Definition at line 239 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::mu = 0.0_dp |
Definition at line 240 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::almo_update_algorithm = 0 |
Definition at line 242 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::xalmo_update_algorithm = 0 |
Definition at line 244 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::sigma_inv_algorithm = 0 |
Definition at line 246 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::overlap_determinant = 0.0_dp |
Definition at line 249 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::perturbative_delocalization = .FALSE. |
Definition at line 252 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::quencher_radius_type = 0 |
Definition at line 253 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::quencher_r0_factor = 0.0_dp |
Definition at line 254 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::quencher_r1_factor = 0.0_dp |
Definition at line 254 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::quencher_s0 = 0.0_dp |
Definition at line 254 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::quencher_s1 = 0.0_dp |
Definition at line 254 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::envelope_amplitude = 0.0_dp |
Definition at line 254 of file almo_scf_types.F.
| type(almo_scf_history_type) almo_scf_types::almo_scf_env_type::almo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null()) |
Definition at line 264 of file almo_scf_types.F.
| type(almo_scf_history_type) almo_scf_types::almo_scf_env_type::xalmo_history = almo_scf_history_type(matrix_p_up_down=null(), matrix_t=null()) |
Definition at line 265 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::almo_extrapolation_order = 0 |
Definition at line 266 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::xalmo_extrapolation_order = 0 |
Definition at line 267 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::calc_forces = .FALSE. |
Definition at line 270 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s |
Definition at line 277 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_inv |
Definition at line 278 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_sqrt |
Definition at line 279 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_sqrt_inv |
Definition at line 280 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_blk |
Definition at line 282 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_blk_inv |
Definition at line 283 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_blk_sqrt |
Definition at line 284 of file almo_scf_types.F.
| type(dbcsr_type), dimension(1) almo_scf_types::almo_scf_env_type::matrix_s_blk_sqrt_inv |
Definition at line 285 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_t_blk |
Definition at line 288 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_t |
Definition at line 290 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_t_tr |
Definition at line 291 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma |
Definition at line 293 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_inv |
Definition at line 293 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_sqrt |
Definition at line 293 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_sqrt_inv |
Definition at line 293 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_blk |
Definition at line 293 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_inv_0deloc |
Definition at line 293 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_err_blk |
Definition at line 301 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_err_xx |
Definition at line 302 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_vv |
Definition at line 305 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_vv_blk |
Definition at line 305 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_vv_sqrt |
Definition at line 305 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_sigma_vv_sqrt_inv |
Definition at line 305 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_vv_full_blk |
Definition at line 311 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_vv_disc_blk |
Definition at line 311 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_vv_disc |
Definition at line 311 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_vo |
Definition at line 316 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_ov |
Definition at line 316 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_ov_full |
Definition at line 317 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_ov_disc |
Definition at line 317 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_x |
Definition at line 319 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_k_blk |
Definition at line 322 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_k_tr |
Definition at line 323 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_k_blk_ones |
Definition at line 325 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_v_blk |
Definition at line 328 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_v |
Definition at line 328 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_v_full_blk |
Definition at line 328 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_v_disc |
Definition at line 328 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_v_disc_blk |
Definition at line 328 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_ks |
Definition at line 335 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_ks_blk |
Definition at line 338 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_ks_0deloc |
Definition at line 339 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_p |
Definition at line 341 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_p_blk |
Definition at line 342 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_eoo |
Definition at line 344 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::matrix_evv_full |
Definition at line 345 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::opt_k_t_rr |
Definition at line 349 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::opt_k_t_dd |
Definition at line 349 of file almo_scf_types.F.
| type(dbcsr_type), dimension(:), allocatable almo_scf_types::almo_scf_env_type::opt_k_denom |
Definition at line 349 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_preconditioner |
Definition at line 354 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_s_inv |
Definition at line 355 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_s_sqrt |
Definition at line 356 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_s_sqrt_inv |
Definition at line 357 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_ks_xx |
Definition at line 358 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_t |
Definition at line 359 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_err |
Definition at line 360 of file almo_scf_types.F.
| type(domain_submatrix_type), dimension(:, :), allocatable almo_scf_types::almo_scf_env_type::domain_r_down_up |
Definition at line 361 of file almo_scf_types.F.
| integer, dimension(:), allocatable almo_scf_types::almo_scf_env_type::cpu_of_domain |
Definition at line 363 of file almo_scf_types.F.
| type(almo_analysis_type) almo_scf_types::almo_scf_env_type::almo_analysis = almo_analysis_type() |
Definition at line 366 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_block_diag_diis = optimizer_options_type() |
Definition at line 369 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_block_diag_pcg = optimizer_options_type() |
Definition at line 370 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_xalmo_diis = optimizer_options_type() |
Definition at line 371 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_xalmo_pcg = optimizer_options_type() |
Definition at line 372 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_xalmo_trustr = optimizer_options_type() |
Definition at line 373 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_nlmo_pcg = optimizer_options_type() |
Definition at line 374 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_block_diag_trustr = optimizer_options_type() |
Definition at line 375 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_xalmo_newton_pcg_solver = optimizer_options_type() |
Definition at line 376 of file almo_scf_types.F.
| type(optimizer_options_type) almo_scf_types::almo_scf_env_type::opt_k_pcg = optimizer_options_type() |
Definition at line 377 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::deloc_method = 0 |
Definition at line 382 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::deloc_use_occ_orbs = .FALSE. |
Definition at line 383 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::deloc_cayley_use_virt_orbs = .FALSE. |
Definition at line 384 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::deloc_cayley_tensor_type = 0 |
Definition at line 385 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::deloc_cayley_linear = .FALSE. |
Definition at line 386 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::deloc_cayley_conjugator = 0 |
Definition at line 387 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::deloc_cayley_eps_convergence = 0.0_dp |
Definition at line 388 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::deloc_cayley_max_iter = 0 |
Definition at line 389 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::deloc_truncate_virt = 0 |
Definition at line 390 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::deloc_virt_per_domain = 0 |
Definition at line 391 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::deloc_cayley_occ_precond = .FALSE. |
Definition at line 392 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::deloc_cayley_vir_precond = .FALSE. |
Definition at line 393 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_conjugator = 0 |
Definition at line 396 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::opt_k_eps_convergence = 0.0_dp |
Definition at line 397 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::opt_k_trial_step_size = 0.0_dp |
Definition at line 398 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_max_iter = 0 |
Definition at line 399 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_outer_max_iter = 0 |
Definition at line 400 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::opt_k_trial_step_size_multiplier = 0.0_dp |
Definition at line 401 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_conj_iter_start = 0 |
Definition at line 402 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_prec_iter_start = 0 |
Definition at line 403 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_conj_iter_freq = 0 |
Definition at line 404 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::opt_k_prec_iter_freq = 0 |
Definition at line 405 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::integer01 = 0 |
Definition at line 408 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::integer02 = 0 |
Definition at line 409 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::integer03 = 0 |
Definition at line 410 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::integer04 = 0 |
Definition at line 411 of file almo_scf_types.F.
| integer almo_scf_types::almo_scf_env_type::integer05 = 0 |
Definition at line 412 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::real01 = 0.0_dp |
Definition at line 413 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::real02 = 0.0_dp |
Definition at line 414 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::real03 = 0.0_dp |
Definition at line 415 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::real04 = 0.0_dp |
Definition at line 416 of file almo_scf_types.F.
| real(kind=dp) almo_scf_types::almo_scf_env_type::real05 = 0.0_dp |
Definition at line 417 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::logical01 = .FALSE. |
Definition at line 418 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::logical02 = .FALSE. |
Definition at line 419 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::logical03 = .FALSE. |
Definition at line 420 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::logical04 = .FALSE. |
Definition at line 421 of file almo_scf_types.F.
| logical almo_scf_types::almo_scf_env_type::logical05 = .FALSE. |
Definition at line 422 of file almo_scf_types.F.
1.9.8