/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_linres_module.F | 191 linres_control=linres_control) 194 linres_control%property = lr_none 278 CALL linres_control_create(linres_control) 279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control) 280 CALL linres_control_release(linres_control) 281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, & 289 IF (linres_control%localized_psi0) THEN 360 "LINRES| EPS", linres_control%eps 368 CALL p_env_create(p_env, qs_env, orthogonal_orbitals=.TRUE., linres_control=linres_control) 407 linres_control%property = lr_current [all …]
|
H A D | qs_linres_types.F | 247 ALLOCATE (linres_control) 248 linres_control%ref_count = 1 254 linres_control%max_iter = HUGE(0) 256 linres_control%converged = .FALSE. 258 linres_control%eps = HUGE(0.0_dp) 260 linres_control%flag = "" 261 linres_control%do_kernel = .FALSE. 279 linres_control%ref_count = linres_control%ref_count - 1 284 DEALLOCATE (linres_control) 287 NULLIFY (linres_control) [all …]
|
H A D | qs_linres_polar_utils.F | 99 TYPE(linres_control_type), POINTER :: linres_control local 107 NULLIFY (linres_control) 132 linres_control=linres_control, & 392 TYPE(linres_control_type), POINTER :: linres_control local 400 NULLIFY (dft_control, linres_control, lr_section, polar_section) 419 linres_control=linres_control, & 449 IF (linres_control%linres_restart) THEN 477 linres_control%lr_triplet = .FALSE. ! we do singlet response 478 linres_control%do_kernel = .TRUE. ! we do coupled response 479 linres_control%converged = .FALSE. [all …]
|
H A D | qs_linres_methods.F | 325 linres_control=linres_control, & 437 linres_control%flag = "" 444 linres_control%flag = "CG" 452 linres_control%flag = "PCG" 579 linres_control%flag = "" 586 linres_control%flag = "CG" 594 linres_control%flag = "PCG" 678 linres_control=linres_control) 922 linres_control=linres_control, & 1426 linres_control=linres_control, & [all …]
|
H A D | qs_linres_issc_utils.F | 148 linres_control=linres_control, & 213 linres_control%lr_triplet = .FALSE. 214 linres_control%do_kernel = .FALSE. 215 linres_control%converged = .FALSE. 273 linres_control%converged = .FALSE. 328 linres_control%do_kernel = .TRUE. ! we do coupled response 329 linres_control%converged = .FALSE. 387 linres_control%converged = .FALSE. 810 NULLIFY (linres_control) 840 linres_control=linres_control, & [all …]
|
H A D | response_solver.F | 184 NULLIFY (linres_control) 185 CALL linres_control_create(linres_control) 186 linres_control%do_kernel = .TRUE. 187 linres_control%lr_triplet = .FALSE. 198 linres_control%max_iter = 100 199 linres_control%eps = 1.0e-10_dp 200 linres_control%eps_filter = 1.0e-15_dp 201 linres_control%restart_every = 50 203 linres_control%energy_gap = 0.02_dp 209 linres_control=linres_control) [all …]
|
H A D | qs_linres_epr_utils.F | 96 TYPE(linres_control_type), POINTER :: linres_control local 110 NULLIFY (atomic_kind_set, qs_kind_set, cell, dft_control, linres_control, scf_control) 142 linres_control=linres_control, & 155 CPASSERT(linres_control%localized_psi0)
|
H A D | qs_linres_nmr_utils.F | 91 TYPE(linres_control_type), POINTER :: linres_control local 102 NULLIFY (atomic_kind_set, cell, dft_control, linres_control, scf_control) 159 linres_control=linres_control, & 171 IF (.NOT. linres_control%localized_psi0) &
|
H A D | qs_environment_types.F | 267 TYPE(linres_control_type), POINTER :: linres_control component 621 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local 711 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control 920 NULLIFY (qs_env%linres_control) 1122 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local 1221 IF (PRESENT(linres_control)) THEN ! accept also null pointers? 1222 CALL linres_control_retain(linres_control) 1223 CALL linres_control_release(qs_env%linres_control) 1224 qs_env%linres_control => linres_control 1464 IF (ASSOCIATED(qs_env%linres_control)) THEN [all …]
|
H A D | qs_linres_current_utils.F | 167 TYPE(linres_control_type), POINTER :: linres_control local 177 NULLIFY (cell, dft_control, linres_control, lr_section, current_section, & 198 linres_control=linres_control, & 289 IF (linres_control%linres_restart) THEN 317 linres_control%converged = .FALSE. 356 linres_control%converged = .FALSE. 415 IF (linres_control%linres_restart) THEN 615 TYPE(linres_control_type), POINTER :: linres_control local 641 linres_control=linres_control, & 769 CPASSERT(linres_control%localized_psi0) [all …]
|
H A D | qs_linres_op.F | 141 TYPE(linres_control_type), POINTER :: linres_control local 150 NULLIFY (qs_kind_set, cell, dft_control, linres_control, & 171 linres_control=linres_control, & 458 TYPE(linres_control_type), POINTER :: linres_control local 480 linres_control=linres_control, &
|
H A D | qs_p_env_methods.F | 122 psi0d, orthogonal_orbitals, linres_control) argument 132 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local 284 IF (PRESENT(linres_control)) THEN 286 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_linres_module.F | 191 linres_control=linres_control) 194 linres_control%property = lr_none 278 CALL linres_control_create(linres_control) 279 CALL set_qs_env(qs_env=qs_env, linres_control=linres_control) 280 CALL linres_control_release(linres_control) 281 CALL get_qs_env(qs_env=qs_env, linres_control=linres_control, & 289 IF (linres_control%localized_psi0) THEN 360 "LINRES| EPS", linres_control%eps 368 CALL p_env_create(p_env, qs_env, orthogonal_orbitals=.TRUE., linres_control=linres_control) 407 linres_control%property = lr_current [all …]
|
H A D | qs_linres_types.F | 247 ALLOCATE (linres_control) 248 linres_control%ref_count = 1 254 linres_control%max_iter = HUGE(0) 256 linres_control%converged = .FALSE. 258 linres_control%eps = HUGE(0.0_dp) 260 linres_control%flag = "" 261 linres_control%do_kernel = .FALSE. 279 linres_control%ref_count = linres_control%ref_count - 1 284 DEALLOCATE (linres_control) 287 NULLIFY (linres_control) [all …]
|
H A D | qs_linres_methods.F | 314 linres_control=linres_control, & 426 linres_control%flag = "" 433 linres_control%flag = "CG" 441 linres_control%flag = "PCG" 568 linres_control%flag = "" 575 linres_control%flag = "CG" 583 linres_control%flag = "PCG" 667 linres_control=linres_control) 677 IF (linres_control%do_kernel) THEN 911 linres_control=linres_control, & [all …]
|
H A D | qs_linres_polar_utils.F | 99 TYPE(linres_control_type), POINTER :: linres_control local 107 NULLIFY (linres_control) 132 linres_control=linres_control, & 392 TYPE(linres_control_type), POINTER :: linres_control local 400 NULLIFY (dft_control, linres_control, lr_section, polar_section) 419 linres_control=linres_control, & 449 IF (linres_control%linres_restart) THEN 477 linres_control%lr_triplet = .FALSE. ! we do singlet response 478 linres_control%do_kernel = .TRUE. ! we do coupled response 479 linres_control%converged = .FALSE. [all …]
|
H A D | qs_linres_issc_utils.F | 148 linres_control=linres_control, & 213 linres_control%lr_triplet = .FALSE. 214 linres_control%do_kernel = .FALSE. 215 linres_control%converged = .FALSE. 273 linres_control%converged = .FALSE. 328 linres_control%do_kernel = .TRUE. ! we do coupled response 329 linres_control%converged = .FALSE. 387 linres_control%converged = .FALSE. 810 NULLIFY (linres_control) 840 linres_control=linres_control, & [all …]
|
H A D | qs_linres_epr_utils.F | 96 TYPE(linres_control_type), POINTER :: linres_control local 110 NULLIFY (atomic_kind_set, qs_kind_set, cell, dft_control, linres_control, scf_control) 142 linres_control=linres_control, & 155 CPASSERT(linres_control%localized_psi0)
|
H A D | qs_linres_nmr_utils.F | 91 TYPE(linres_control_type), POINTER :: linres_control local 102 NULLIFY (atomic_kind_set, cell, dft_control, linres_control, scf_control) 159 linres_control=linres_control, & 171 IF (.NOT. linres_control%localized_psi0) &
|
H A D | qs_environment_types.F | 264 TYPE(linres_control_type), POINTER :: linres_control component 608 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local 694 IF (PRESENT(linres_control)) linres_control => qs_env%linres_control 899 NULLIFY (qs_env%linres_control) 1091 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local 1182 IF (PRESENT(linres_control)) THEN ! accept also null pointers? 1183 CALL linres_control_retain(linres_control) 1184 CALL linres_control_release(qs_env%linres_control) 1185 qs_env%linres_control => linres_control 1413 IF (ASSOCIATED(qs_env%linres_control)) THEN [all …]
|
H A D | qs_linres_current_utils.F | 167 TYPE(linres_control_type), POINTER :: linres_control local 177 NULLIFY (cell, dft_control, linres_control, lr_section, current_section, & 198 linres_control=linres_control, & 289 IF (linres_control%linres_restart) THEN 317 linres_control%converged = .FALSE. 356 linres_control%converged = .FALSE. 415 IF (linres_control%linres_restart) THEN 615 TYPE(linres_control_type), POINTER :: linres_control local 641 linres_control=linres_control, & 769 CPASSERT(linres_control%localized_psi0) [all …]
|
H A D | qs_linres_op.F | 141 TYPE(linres_control_type), POINTER :: linres_control local 150 NULLIFY (qs_kind_set, cell, dft_control, linres_control, & 171 linres_control=linres_control, & 458 TYPE(linres_control_type), POINTER :: linres_control local 480 linres_control=linres_control, &
|
H A D | qs_p_env_methods.F | 118 psi0d, orthogonal_orbitals, linres_control) argument 128 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control local 269 IF (PRESENT(linres_control)) THEN 271 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
|