| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | outer_scf_control_types.F | 70 INTEGER :: extrapolation_order component
126 i_val=outer_scf%extrapolation_order)
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| H A D | dm_ls_scf_create.F | 134 ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
221 …L section_vals_val_get(ls_scf_section, "EXTRAPOLATION_ORDER", i_val=ls_scf_env%extrapolation_order)
235 ls_scf_env%extrapolation_order = MAX(0, ls_scf_env%extrapolation_order)
377 WRITE (unit_nr, '(T2,A,T61,I20)') "Extrapolation order:", ls_scf_env%extrapolation_order
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| H A D | qs_wf_history_methods.F | 307 SUBROUTINE wfi_create(wf_history, interpolation_method_nr, extrapolation_order, & argument
311 extrapolation_order local
361 wf_history%memory_depth = extrapolation_order + 1
368 wf_history%memory_depth = extrapolation_order + 2
1138 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
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| H A D | dm_ls_scf_types.F | 96 INTEGER :: extrapolation_order component
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| H A D | qs_scf_initialization.F | 367 IF (scf_control%outer_scf%extrapolation_order /= &
368 dft_control%qs_control%cdft_control%constraint_control%extrapolation_order &
373 nhistory = dft_control%qs_control%cdft_control%constraint_control%extrapolation_order
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| H A D | qs_environment_methods.F | 143 nhistory = scf_control%outer_scf%extrapolation_order
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| H A D | replica_methods.F | 334 … extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
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| H A D | energy_corrections.F | 1453 INTEGER :: cluster_type, extrapolation_order, handle, ispin, max_iter_lanczos, nelectron, & local
1497 CALL section_vals_val_get(solver_section, "EXTRAPOLATION_ORDER", i_val=extrapolation_order)
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| H A D | qs_environment.F | 988 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | outer_scf_control_types.F | 70 INTEGER :: extrapolation_order component
126 i_val=outer_scf%extrapolation_order)
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| H A D | dm_ls_scf_create.F | 133 ls_scf_env%scf_history%nstore = ls_scf_env%extrapolation_order
218 …L section_vals_val_get(ls_scf_section, "EXTRAPOLATION_ORDER", i_val=ls_scf_env%extrapolation_order)
232 ls_scf_env%extrapolation_order = MAX(0, ls_scf_env%extrapolation_order)
365 WRITE (unit_nr, '(T2,A,T61,I20)') "Extrapolation order:", ls_scf_env%extrapolation_order
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| H A D | qs_wf_history_methods.F | 307 SUBROUTINE wfi_create(wf_history, interpolation_method_nr, extrapolation_order, & argument
311 extrapolation_order local
361 wf_history%memory_depth = extrapolation_order + 1
368 wf_history%memory_depth = extrapolation_order + 2
1138 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
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| H A D | dm_ls_scf_types.F | 96 INTEGER :: extrapolation_order component
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| H A D | qs_scf_initialization.F | 367 IF (scf_control%outer_scf%extrapolation_order /= &
368 dft_control%qs_control%cdft_control%constraint_control%extrapolation_order &
373 nhistory = dft_control%qs_control%cdft_control%constraint_control%extrapolation_order
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| H A D | qs_environment_methods.F | 142 nhistory = scf_control%outer_scf%extrapolation_order
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| H A D | replica_methods.F | 334 … extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
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| H A D | qs_environment.F | 909 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
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