(git:c5411e0)
|
Data Fields | |
type(qs_ot_settings_type) | settings |
logical | restricted |
type(preconditioner_type), pointer | preconditioner |
type(dbcsr_type), pointer | matrix_p |
type(dbcsr_type), pointer | matrix_r |
type(dbcsr_type), pointer | matrix_sinp |
type(dbcsr_type), pointer | matrix_cosp |
type(dbcsr_type), pointer | matrix_sinp_b |
type(dbcsr_type), pointer | matrix_cosp_b |
type(dbcsr_type), pointer | matrix_buf1 |
type(dbcsr_type), pointer | matrix_buf2 |
type(dbcsr_type), pointer | matrix_buf3 |
type(dbcsr_type), pointer | matrix_buf4 |
type(dbcsr_type), pointer | matrix_os |
type(dbcsr_type), pointer | matrix_buf1_ortho |
type(dbcsr_type), pointer | matrix_buf2_ortho |
real(kind=dp), dimension(:), pointer | evals |
real(kind=dp), dimension(:), pointer | dum |
logical | os_valid |
type(mp_para_env_type), pointer | para_env |
type(cp_blacs_env_type), pointer | blacs_env |
type(dbcsr_type), pointer | matrix_c0 |
type(dbcsr_type), pointer | matrix_sc0 |
type(dbcsr_type), pointer | matrix_psc0 |
type(dbcsr_type), pointer | buf1_k_k_nosym |
type(dbcsr_type), pointer | buf2_k_k_nosym |
type(dbcsr_type), pointer | buf3_k_k_nosym |
type(dbcsr_type), pointer | buf4_k_k_nosym |
type(dbcsr_type), pointer | buf1_k_k_sym |
type(dbcsr_type), pointer | buf2_k_k_sym |
type(dbcsr_type), pointer | buf3_k_k_sym |
type(dbcsr_type), pointer | buf4_k_k_sym |
type(dbcsr_type), pointer | p_k_k_sym |
type(dbcsr_type), pointer | buf1_n_k |
type(dbcsr_type), pointer | buf1_n_k_dp |
type(dbcsr_type), pointer | matrix_x |
type(dbcsr_type), pointer | matrix_sx |
type(dbcsr_type), pointer | matrix_gx |
type(dbcsr_type), pointer | matrix_dx |
type(dbcsr_type), pointer | matrix_gx_old |
logical | use_gx_old |
logical | use_dx |
type(dbcsr_p_type), dimension(:), pointer | matrix_h_e |
type(dbcsr_p_type), dimension(:), pointer | matrix_h_x |
real(kind=dp), dimension(:, :), pointer | ls_diis |
real(kind=dp), dimension(:, :), pointer | lss_diis |
real(kind=dp), dimension(:), pointer | c_diis |
real(kind=dp), dimension(:), pointer | c_broy |
real(kind=dp), dimension(:), pointer | energy_h |
integer, dimension(:), pointer | ipivot |
real(kind=dp), dimension(53) | ot_pos |
real(kind=dp), dimension(53) | ot_energy |
real(kind=dp), dimension(53) | ot_grad |
integer | line_search_left |
integer | line_search_right |
integer | line_search_mid |
integer | line_search_count |
logical | line_search_might_be_done |
real(kind=dp) | delta |
real(kind=dp) | gnorm |
real(kind=dp) | gnorm_old |
real(kind=dp) | etotal |
real(kind=dp) | gradient |
logical | energy_only |
integer | diis_iter |
character(len=8) | ot_method_full |
integer | ot_count |
real(kind=dp) | ds_min |
real(kind=dp) | broyden_adaptive_sigma |
logical | do_taylor |
integer | taylor_order |
real(kind=dp) | largest_eval_upper_bound |
type(dbcsr_type), pointer | rot_mat_u |
type(dbcsr_type), pointer | rot_mat_x |
type(dbcsr_type), pointer | rot_mat_dedu |
type(dbcsr_type), pointer | rot_mat_chc |
type(dbcsr_p_type), dimension(:), pointer | rot_mat_h_e |
type(dbcsr_p_type), dimension(:), pointer | rot_mat_h_x |
type(dbcsr_type), pointer | rot_mat_gx |
type(dbcsr_type), pointer | rot_mat_gx_old |
type(dbcsr_type), pointer | rot_mat_dx |
real(kind=dp), dimension(:), pointer | rot_mat_evals |
type(dbcsr_type), pointer | rot_mat_evec |
real(kind=dp), dimension(:), pointer | ener_x |
real(kind=dp), dimension(:), pointer | ener_dx |
real(kind=dp), dimension(:), pointer | ener_gx |
real(kind=dp), dimension(:), pointer | ener_gx_old |
real(kind=dp), dimension(:, :), pointer | ener_h_e |
real(kind=dp), dimension(:, :), pointer | ener_h_x |
Definition at line 101 of file qs_ot_types.F.
type(qs_ot_settings_type) qs_ot_types::qs_ot_type::settings |
Definition at line 103 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::restricted |
Definition at line 104 of file qs_ot_types.F.
type(preconditioner_type), pointer qs_ot_types::qs_ot_type::preconditioner |
Definition at line 110 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_p |
Definition at line 115 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_r |
Definition at line 116 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sinp |
Definition at line 117 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_cosp |
Definition at line 118 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sinp_b |
Definition at line 119 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_cosp_b |
Definition at line 120 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf1 |
Definition at line 121 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf2 |
Definition at line 122 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf3 |
Definition at line 123 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf4 |
Definition at line 124 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_os |
Definition at line 125 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf1_ortho |
Definition at line 126 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_buf2_ortho |
Definition at line 127 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::evals |
Definition at line 129 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::dum |
Definition at line 130 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::os_valid |
Definition at line 133 of file qs_ot_types.F.
type(mp_para_env_type), pointer qs_ot_types::qs_ot_type::para_env |
Definition at line 136 of file qs_ot_types.F.
type(cp_blacs_env_type), pointer qs_ot_types::qs_ot_type::blacs_env |
Definition at line 137 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_c0 |
Definition at line 140 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sc0 |
Definition at line 140 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_psc0 |
Definition at line 140 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_k_k_nosym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf2_k_k_nosym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf3_k_k_nosym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf4_k_k_nosym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_k_k_sym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf2_k_k_sym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf3_k_k_sym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf4_k_k_sym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::p_k_k_sym |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_n_k |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::buf1_n_k_dp |
Definition at line 143 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_x |
Definition at line 150 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_sx |
Definition at line 150 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_gx |
Definition at line 150 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_dx |
Definition at line 151 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::matrix_gx_old |
Definition at line 151 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::use_gx_old |
Definition at line 153 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::use_dx |
Definition at line 153 of file qs_ot_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::matrix_h_e |
Definition at line 155 of file qs_ot_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::matrix_h_x |
Definition at line 155 of file qs_ot_types.F.
real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::ls_diis |
Definition at line 157 of file qs_ot_types.F.
real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::lss_diis |
Definition at line 158 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::c_diis |
Definition at line 159 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::c_broy |
Definition at line 160 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::energy_h |
Definition at line 161 of file qs_ot_types.F.
integer, dimension(:), pointer qs_ot_types::qs_ot_type::ipivot |
Definition at line 162 of file qs_ot_types.F.
real(kind=dp), dimension(53) qs_ot_types::qs_ot_type::ot_pos |
Definition at line 164 of file qs_ot_types.F.
real(kind=dp), dimension(53) qs_ot_types::qs_ot_type::ot_energy |
Definition at line 164 of file qs_ot_types.F.
real(kind=dp), dimension(53) qs_ot_types::qs_ot_type::ot_grad |
Definition at line 164 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::line_search_left |
Definition at line 165 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::line_search_right |
Definition at line 165 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::line_search_mid |
Definition at line 165 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::line_search_count |
Definition at line 166 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::line_search_might_be_done |
Definition at line 167 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::delta |
Definition at line 168 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::gnorm |
Definition at line 168 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::gnorm_old |
Definition at line 168 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::etotal |
Definition at line 168 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::gradient |
Definition at line 168 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::energy_only |
Definition at line 169 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::diis_iter |
Definition at line 170 of file qs_ot_types.F.
character(len=8) qs_ot_types::qs_ot_type::ot_method_full |
Definition at line 171 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::ot_count |
Definition at line 172 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::ds_min |
Definition at line 173 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::broyden_adaptive_sigma |
Definition at line 174 of file qs_ot_types.F.
logical qs_ot_types::qs_ot_type::do_taylor |
Definition at line 176 of file qs_ot_types.F.
integer qs_ot_types::qs_ot_type::taylor_order |
Definition at line 177 of file qs_ot_types.F.
real(kind=dp) qs_ot_types::qs_ot_type::largest_eval_upper_bound |
Definition at line 178 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_u |
Definition at line 181 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_x |
Definition at line 182 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_dedu |
Definition at line 183 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_chc |
Definition at line 184 of file qs_ot_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::rot_mat_h_e |
Definition at line 186 of file qs_ot_types.F.
type(dbcsr_p_type), dimension(:), pointer qs_ot_types::qs_ot_type::rot_mat_h_x |
Definition at line 187 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_gx |
Definition at line 188 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_gx_old |
Definition at line 189 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_dx |
Definition at line 190 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::rot_mat_evals |
Definition at line 192 of file qs_ot_types.F.
type(dbcsr_type), pointer qs_ot_types::qs_ot_type::rot_mat_evec |
Definition at line 193 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_x |
Definition at line 196 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_dx |
Definition at line 197 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_gx |
Definition at line 198 of file qs_ot_types.F.
real(kind=dp), dimension(:), pointer qs_ot_types::qs_ot_type::ener_gx_old |
Definition at line 199 of file qs_ot_types.F.
real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::ener_h_e |
Definition at line 200 of file qs_ot_types.F.
real(kind=dp), dimension(:, :), pointer qs_ot_types::qs_ot_type::ener_h_x |
Definition at line 201 of file qs_ot_types.F.