# Runtime Parameters Runtime parameters and options in LibRPA are generally managed through the `LibrpaOptions` object. - When using the **API**, assign values to the corresponding attributes before calling compute routines. API defaults are set by {librpa}`librpa_init_options`, the C++ {librpa}`librpa::Options` constructor, or `opts%init()` in the Fortran API. - When using the **driver**, parameters are read from `librpa.in` in the working directory using `key = value` syntax. Unlike the API, the driver requires [`task`](#task) to be explicitly specified. ```{note} Rows marked `Experimental` expose development, diagnostic, or less-tested code paths. Use them as opt-in features and validate results against reference calculations before production use. ``` For API use, switch values are set with `LIBRPA_SWITCH_ON` and `LIBRPA_SWITCH_OFF` in C/C++. The Fortran wrapper exposes these fields as logical values. ## Overview ### Driver These parameters are available only through the standalone driver. | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`constants_choice`](#constants-choice) | Physical constants source. | `internal` (`internal`, `aims`) | | | [`cs_threshold`](#cs-threshold) | Screening threshold when reading RI coefficient data. | 1e-6 | | | [`i_state_high`](#i-state-high) | Last state index for printed QP energies, exclusive. | 999999 | | | [`i_state_low`](#i-state-low) | First state index for printed QP energies, inclusive. | 0 | | | [`output_energy_qp`](#output-energy-qp) | Output quasiparticle energies for external BSE workflows. | false | | | [`output_gw_spec_func`](#output-gw-spec-func) | Output GW spectral-function data. | false | | | [`output_hamgnn`](#output-hamgnn) | Output GW energies for HamGNN machine-learning workflows. | false | | | [`output_level`](#output-level) | Verbosity level for driver output. | `info` (`silent`, `critical`, `info`, `warn`, `debug`) | | | [`sf_omega_end`](#sf-omega-end) | Ending frequency for spectral-function output. | 1.0 | | | [`sf_omega_start`](#sf-omega-start) | Starting frequency for spectral-function output. | 0.0 | | | [`sf_omega_step`](#sf-omega-step) | Frequency step for spectral-function output. | 0.1 | | | [`sf_state_end`](#sf-state-end) | Last state index for spectral-function output, exclusive. | -1 | | | [`sf_state_start`](#sf-state-start) | First state index for spectral-function output, inclusive. | -1 | | | [`task`](#task) | Task type. | required (`rpa`, `g0w0`, `exx`, `exx_band`) | | | [`use_pyatb`](#use-pyatb) | Use PyATB mean-field data for dielectric head/wing calculations. | false | | | [`use_spinor_wfc`](#use-spinor-wfc) | Read wavefunctions in spinor format. | false | | ### Input Files These parameters are used to locate dataset files. Filename parameters are interpreted relative to [`input_dir`](#input-dir). Prefix parameters match all files in [`input_dir`](#input-dir) whose names begin with the given value. | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`fn_band_kpath_info`](#fn-band-kpath-info) | Band-path k-point metadata filename. | `band_kpath_info` | | | [`fn_basis`](#fn-basis) | Deprecated combined basis-set fallback filename. | `basis_out` | | | [`fn_basis_aux`](#fn-basis-aux) | Auxiliary-basis metadata filename. | `basis_aux_out` | | | [`fn_basis_aux_shrink`](#fn-basis-aux-shrink) | Compressed auxiliary-basis metadata filename used with `use_shrink_abfs = true`. | `basis_aux_shrink_out` | | | [`fn_basis_wfc`](#fn-basis-wfc) | Wave-function basis metadata filename. | `basis_wfc_out` | | | [`fn_bz_sampling`](#fn-bz-sampling) | Brillouin-zone sampling filename. | `bz_sampling_out` | | | [`fn_dielfunc`](#fn-dielfunc) | Dielectric-function filename for dielectric-head correction. | `dielecfunc_out` | | | [`fn_eigocc_scf`](#fn-eigocc-scf) | SCF eigenvalue and occupation filename. | `band_out` | | | [`fn_stru`](#fn-stru) | Structure-data filename. | `stru_out` | | | [`fn_vxc_scf`](#fn-vxc-scf) | SCF exchange-correlation potential filename. | `vxc_out` | | | [`input_dir`](#input-dir) | Input directory to find and read the AO dataset. | `./` | | | [`input_preset`](#input-preset) | Preset for producer-specific input filenames and head/wing velocity readers. | `fhi-aims` (`fhi-aims`, `aims`, `abacus`, `abacus-legacy`) | | | [`prefix_coul_cut`](#prefix-coul-cut) | Prefix of truncated Coulomb matrix files. | `coulomb_cut` | | | [`prefix_coul_full`](#prefix-coul-full) | Prefix of bare Coulomb matrix files. | `coulomb_mat` | | | [`prefix_eigvecs_scf`](#prefix-eigvecs-scf) | Prefix of SCF Kohn-Sham eigenvector files. | `KS_eigenvector` | | | [`prefix_lri_coeff`](#prefix-lri-coeff) | Prefix of localized RI coefficient files. | `Cs_data` | | | [`prefix_lri_coeff_shrink`](#prefix-lri-coeff-shrink) | Prefix of compressed-auxiliary-basis RI coefficient files. | `Cs_shrinked_data` | | | [`prefix_shrink_sinvS`](#prefix-shrink-sinvs) | Prefix of shrink auxiliary-basis transform files. | `shrink_sinvS_` | | | [`prefix_velocity`](#prefix-velocity) | Prefix of velocity/momentum-matrix files. | `mommat_ks_kpt_` | | | [`version_coul_reader`](#version-coul-reader) | Coulomb reader-version selector. | -1 | | | [`version_lri_reader`](#version-lri-reader) | Local RI coefficient reader-version selector. | -1 | | ### Common Settings | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`minimax_emax`](#minimax-emax) | Maximal transition energy when generating minimax grids. | -1.0 | | | [`minimax_emin`](#minimax-emin) | Minimal transition energy when generating minimax grids. | -1.0 | | | [`minimax_regulation`](#minimax-regulation) | Regulation for minimax grids generation. | 0.0 | | | [`nfreq`](#nfreq) | Number of time/frequency points. | 16 | | | [`option_bvk_remap`](#option-bvk-remap) | BvK remapping convention for band interpolation. | 1 | | | [`output_dir`](#output-dir) | Output directory for results. | librpa.d/ | | | [`parallel_routing`](#parallel-routing) | Scheme of parallelization. | LIBRPA_ROUTING_AUTO | | | [`restart_from_dir`](#restart-from-dir) | Directory to read restart checkpoint files from. Empty uses `output_dir`. | empty | | | [`tfgrids_freq_interval`](#tfgrids-freq-interval) | Frequency interval for even-spaced grids, in Hartree. | 0.0 | | | [`tfgrids_freq_max`](#tfgrids-freq-max) | Maximum frequency for grid generation, in Hartree. | 1000.0 | | | [`tfgrids_freq_min`](#tfgrids-freq-min) | Minimum frequency for grid generation, in Hartree. | 0.005 | | | [`tfgrids_time_interval`](#tfgrids-time-interval) | Time interval for even-spaced grids, in Hartree^-1. | 0.0 | | | [`tfgrids_time_min`](#tfgrids-time-min) | Minimum time for grid generation, in Hartree^-1. | 0.005 | | | [`tfgrids_type`](#tfgrids-type) | Type of time/frequency grids. | LIBRPA_TFGRID_UNSET | | | [`use_kpara_scf_eigvec`](#use-kpara-scf-eigvec) | Flag to specify parallel distribution of eigenvectors of SCF starting point. | false | | | [`vq_threshold`](#vq-threshold) | Threshold for real-space Coulomb matrices. | 0.0 | | ### Coulomb Matrices | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`output_abacus_gw_gf`](#output-abacus-gw-gf) | Switch of outputting ABACUS-compatible GW Green's-function data. | false | | | [`use_fullcoul_eps`](#use-fullcoul-eps) | Switch of using full Coulomb interaction in $\varepsilon = 1 - v \chi^0$ | true | | | [`use_fullcoul_exx`](#use-fullcoul-exx) | Switch of using full Coulomb interaction in exact-exchange operator. | false | | | [`use_fullcoul_wc`](#use-fullcoul-wc) | Switch of using full Coulomb interaction in $W^c = (\varepsilon^{-1} - 1) v$. | false | | | [`use_symmetry_exx`](#use-symmetry-exx) | Switch of using the symmetry context in exact-exchange paths. | false | | | [`use_symmetry_gw`](#use-symmetry-gw) | Switch of using the symmetry context in GW paths. | false | | | [`use_symmetry_rpa`](#use-symmetry-rpa) | Switch of using the symmetry context in RPA/chi0 paths. | false | | ### Response function These parameters may affect subsequent calculations using response function as input, e.g. RPA, GW. | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`gf_threshold`](#gf-threshold) | Threshold for real-space Green's function in response function calculation. | 0.0 | | | [`libri_chi0_collect_max_bytes`](#libri-chi0-collect-max-bytes) | Maximum estimated local chi0 tensor bytes per LibRI collection chunk; 0 keeps one-shot collection. | 0 | | | [`libri_chi0_collect_s0_chunk`](#libri-chi0-collect-s0-chunk) | Number of first-index atoms per LibRI chi0 collection chunk; 0 keeps one-shot collection. | 0 | | | [`n_bands_chi0`](#n-bands-chi0) | Maximal number of bands for computing response function. | -1 (< 0 for all bands) | | ### RPA correlation | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`use_scalapack_ecrpa`](#use-scalapack-ecrpa) | Flag to control whether to use ScaLAPACK to compute RPA correlation energy. | true | | ### ABF Compression | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`use_shrink_abfs`](#use-shrink-abfs) | Flag to use a compressed auxiliary basis. | false | | | [`use_shrink_chi`](#use-shrink-chi) | Flag to compress response function using shrinked basis. | true | | ### GW | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`anacon_nfreq`](#anacon-nfreq) | Number of points in the optional GW analytic-continuation frequency grid. | -1 | | | [`anacon_tfgrids_type`](#anacon-tfgrids-type) | Type of optional frequency grid used for GW analytic continuation. | LIBRPA_TFGRID_UNSET | | | [`istate_ref_hedin_shift`](#istate-ref-hedin-shift) | Absolute zero-based reference state index for Hedin shifts. | -1 | | | [`n_bands_sigc`](#n-bands-sigc) | Maximal number of bands for computing correlation self-energy. | -1 (< 0 for all bands) | | | [`n_params_anacon`](#n-params-anacon) | Number of parameters for analytic continuation. | -1 (uses all `nfreq` data) | | | [`n_params_anacon_resample`](#n-params-anacon-resample) | Number of parameters for the source-grid Pade used to resample GW analytic continuation. | -1 | | | [`option_dielect_func`](#option-dielect-func) | Option of computing dielectric function on imaginary axis. | 0 | | | [`option_qpe_solver`](#option-qpe-solver) | Quasi-particle equation solver option. | 0 | | | [`override_qpe_solver_nan`](#override-qpe-solver-nan) | If enabled, keep the final unconverged QPE iterate instead of outputting NaN. | false | | | [`qpe_solver_damp_factor`](#qpe-solver-damp-factor) | Damping factor for quasi-particle equation solver updates. | 0.1 | | | [`qpe_solver_n_iter_max`](#qpe-solver-n-iter-max) | Maximum number of iterations for the quasi-particle equation solver; must be positive. | 10000 | | | [`qpe_solver_thres`](#qpe-solver-thres) | Convergence threshold for the quasi-particle equation solver, in Hartree. | 1.0e-6 | | | [`read_sigc_mat_rf`](#read-sigc-mat-rf) | Flag of reading NAO correlation self-energy matrix in real-space/frequency form. | false | | | [`replace_w_head`](#replace-w-head) | Flag of replacing head of screened interaction by macroscopic dielectric function. | false | | | [`rpa_headwing_body_start`](#rpa-headwing-body-start) | First regular Coulomb-eigenbasis channel used by RPA head/wing correction. | 0 | | | [`rpa_headwing_mode`](#rpa-headwing-mode) | RPA Gamma correction mode: "qavg" keeps the current head/wing q-average, | | | | [`sf_gf_omega_shift`](#sf-gf-omega-shift) | Broadening/shift used for Green's function in spectral-function output, in Hartree. | 0.01 | | | [`sf_sigc_omega_shift`](#sf-sigc-omega-shift) | Broadening/shift used for correlation self-energy in spectral-function output, in Hartree. | 0.01 | | | [`sqrt_coulomb_threshold`](#sqrt-coulomb-threshold) | Threshold of eigenvalues to perform square root of Coulomb matrices. | 0.0 | | | [`use_2d_dielectric`](#use-2d-dielectric) | Switch of using 2D dielectric function. | false | | | [`use_cholesky_gw_wc`](#use-cholesky-gw-wc) | Flag of using cholesky factorization for computing Wc from chi0. | false | | | [`use_elpa_sqrt_coulomb`](#use-elpa-sqrt-coulomb) | Flag of using ELPA for sqrt Coulomb matrix. | Build-dependent: true with `LIBRPA_USE_ELPA`, false otherwise. | | | [`use_gpu_replace_scalapack`](#use-gpu-replace-scalapack) | Flag of using GPU for computing Wc from chi0. | Build-dependent: true when a CUDA/HIP build detects a device, false otherwise. | | | [`use_hedin_shift`](#use-hedin-shift) | Compute and apply Hedin shifts in QP solves. | false | | | [`use_qpe_adaptive_damp`](#use-qpe-adaptive-damp) | If enabled, adapt the QPE damping factor during the solve. | false | | | [`use_qpe_legacy_update`](#use-qpe-legacy-update) | Test-only switch to recover the legacy non-adaptive QPE update. | false | | | [`use_scalapack_gw_wc`](#use-scalapack-gw-wc) | Flag of using ScaLAPACK for computing Wc from chi0. | true | | ### QSGW These experimental driver parameters apply only to `task = qsgw` or `task = qsgw_band`. Same-grid analytic head-only updates are enabled with `replace_w_head = true` and `option_dielect_func = 4`. The aligned velocity remains in the immutable `mf0` basis while live eigenvalues and eigenvectors are updated after each diagonalization. Independent-grid head/wing and Hartree updates are not supported. Linear mixing is regression-tested for molecular QSGW only; the current solid-state benchmark uses `qsgw_mixer = none`. Full Vxc matrices are read directly using the producer's spin and k-point filenames under `input_dir`. Standard ABACUS `out_mat_xc` output is already in the initial KS-state basis, so the default `qsgw_vxc_basis = state` applies despite its `_nao` filename suffix. Use `qsgw_vxc_basis = nao` only for genuine ABACUS AO matrices. | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`prefix_vxc_band`](#prefix-vxc-band) | Full band Vxc matrix prefix, relative to `input_dir` unless absolute. | Empty (producer default) | | | [`prefix_vxc_scf`](#prefix-vxc-scf) | Full SCF Vxc matrix prefix, relative to `input_dir` unless absolute. | Empty (producer default) | | | [`qsgw_band0_cut_mode`](#qsgw-band0-cut-mode) | qsgw_band H_QSGW cut: 0 uncut, 1 KS diagonal, 2 shifted KS diagonal. | 0 | | | [`qsgw_band0_cut_shift_ha`](#qsgw-band0-cut-shift-ha) | Hamiltonian energy shift applied to cut states in mode 2, in Hartree. | 20.0 | | | [`qsgw_band0_unoccupied_keep`](#qsgw-band0-unoccupied-keep) | Number of unoccupied states retained by qsgw_band H_QSGW cut. | 10 | | | [`qsgw_convergence_tolerance_ev`](#qsgw-convergence-tolerance-ev) | Maximum eigenvalue change used for convergence, in eV. | 1.0e-4 | | | [`qsgw_max_iter`](#qsgw-max-iter) | Maximum number of QSGW updates. | 10 | | | [`qsgw_min_iter`](#qsgw-min-iter) | Minimum number of QSGW updates before convergence may terminate the run. | 1 | | | [`qsgw_mixer`](#qsgw-mixer) | Fixed-basis Hamiltonian mixing (`none` or `linear`). | `none` | | | [`qsgw_mixing_beta`](#qsgw-mixing-beta) | Linear Hamiltonian mixing fraction. | 0.2 | | | [`qsgw_vxc_basis`](#qsgw-vxc-basis) | Basis of the full Vxc matrices: `state` or `nao` (ABACUS AO input). | `state` | | | [`qsgw_write_iteration_matrices`](#qsgw-write-iteration-matrices) | Write per-iteration matrices used by numerical regression tests. | false | | ### LibRI Filtering These parameters are active for LibRI-enabled builds and LibRI routing. | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`libri_chi0_threshold_C`](#libri-chi0-threshold-c) | Threshold of real-space LRI triple coefficients to compute response function using LibRI. | 0.0 | | | [`libri_chi0_threshold_G`](#libri-chi0-threshold-g) | Threshold of real-space Green's function to compute response function using LibRI. | 0.0 | | | [`libri_exx_threshold_C`](#libri-exx-threshold-c) | Threshold of real-space LRI triple coefficients to compute exact exchange using LibRI. | 0.0 | | | [`libri_exx_threshold_D`](#libri-exx-threshold-d) | Threshold of real-space density matrices to compute exact exchange using LibRI. | 0.0 | | | [`libri_exx_threshold_V`](#libri-exx-threshold-v) | Threshold of real-space Coulomb matrices to compute exact exchange using LibRI. | 0.0 | | | [`libri_g0w0_threshold_C`](#libri-g0w0-threshold-c) | Threshold of real-space LRI triple coefficients to compute GW correlation self-energy using LibRI. | 0.0 | | | [`libri_g0w0_threshold_G`](#libri-g0w0-threshold-g) | Threshold of real-space Green's function to compute GW correlation self-energy using LibRI. | 0.0 | | | [`libri_g0w0_threshold_Wc`](#libri-g0w0-threshold-wc) | Threshold of correlation screened Coulomb matrix to compute GW correlation self-energy using LibRI. | 0.0 | | ### Output Control | Parameter Name | Description | Default Value | Since | |----------------|-------------|---------------|-------| | [`ifreq_output_wc_end`](#ifreq-output-wc-end) | Half-open Wc frequency output end index; negative means all remaining frequencies. | -1 | | | [`ifreq_output_wc_start`](#ifreq-output-wc-start) | First zero-based Wc frequency index to output. | 0 | | | [`istate_output_mat_end`](#istate-output-mat-end) | Half-open KS-state end index when exporting KS-basis matrices; negative | -1 | | | [`istate_output_mat_start`](#istate-output-mat-start) | First zero-based KS state included in both dimensions when exporting the | 0 | | | [`output_exx_ks_mat_k`](#output-exx-ks-mat-k) | Output exact-exchange matrix in KS basis and k-space. | false | | | [`output_exx_mat_k`](#output-exx-mat-k) | Output exact-exchange matrix in NAO basis and k-space as dense binary files. | false | | | [`output_gw_sigc_ks_kf`](#output-gw-sigc-ks-kf) | Output KS-diagonal correlation self-energy in k-space, imaginary frequency domain. | false | | | [`output_gw_sigc_ks_mat_kf`](#output-gw-sigc-ks-mat-kf) | Output correlation self-energy matrix in KS basis (k-space, imaginary frequency domain). | false | | | [`output_gw_sigc_mat_kf`](#output-gw-sigc-mat-kf) | Output correlation self-energy matrix in NAO basis (k-space, imaginary frequency domain). | false | | | [`output_gw_sigc_mat_rf`](#output-gw-sigc-mat-rf) | Output correlation self-energy matrix in NAO basis (real space, imaginary frequency domain). | false | | | [`output_gw_sigc_mat_rt`](#output-gw-sigc-mat-rt) | Output correlation self-energy matrix in NAO basis (real space, imaginary time domain). | false | | | [`output_wc_rf`](#output-wc-rf) | Output Wc matrix in ABFs (real space, imaginary frequency domain). | false | | | [`output_wc_rf_atom_pair`](#output-wc-rf-atom-pair) | Output Wc(R, iw) as atom-pair blocks instead of full matrices. | true | | ### Driver Compatibility Aliases The driver still accepts a few older input keys for backward compatibility, and may remove them in the future. | Alias Name | Preferred Name | Notes | |------------|----------------|-------| | `debug` | [`output_level`](#output-level) | `debug = true` maps to `output_level = debug` | | `use_soc` | [`use_spinor_wfc`](#use-spinor-wfc) | Old spelling for selecting spinor-format driver input | | `tfgrid_type` | [`tfgrids_type`](#tfgrids-type) | Old spelling | | `gf_R_threshold` | [`gf_threshold`](#gf-threshold) | Old spelling | | `output_gw_sigc_ks_if` | [`output_gw_sigc_ks_kf`](#output-gw-sigc-ks-kf) | Old spelling | | `output_gw_sigc_mat` | [`output_gw_sigc_ks_mat_kf`](#output-gw-sigc-ks-mat-kf) | Old spelling | | `option_output_Wc_Rf_mat` | [`output_wc_rf`](#output-wc-rf), [`ifreq_output_wc_start`](#ifreq-output-wc-start), [`ifreq_output_wc_end`](#ifreq-output-wc-end) | `0` disables output, `1` maps to `[0,1)`, `2` maps to `[0,all)` | `g0w0_band` is accepted as a deprecated alias of `g0w0`. For details on all API parameters, see section below or visit the API documentation of struct {librpa}`LibrpaOptions`. ## Parameter Details (runtime-parameter-anacon-nfreq)= (anacon-nfreq)= :::{dropdown} (API) `anacon_nfreq` Number of points in the optional GW analytic-continuation frequency grid. - Type: `int` - Default: -1 - Status: Experimental Negative values use the source grid `nfreq` when the analytic-continuation grid is built. Zero is invalid. Positive values select that many points; if this equals the source `nfreq` and no new grid type is selected, the original grid is reused. ::: (runtime-parameter-anacon-tfgrids-type)= (anacon-tfgrids-type)= :::{dropdown} (API) `anacon_tfgrids_type` Type of optional frequency grid used for GW analytic continuation. - Type: `enum/string` - Default: LIBRPA_TFGRID_UNSET - Status: Experimental When unset and `anacon_nfreq` does not request a different grid size, analytic continuation uses the original GW self-energy grid. ::: (runtime-parameter-constants-choice)= (constants-choice)= :::{dropdown} (Driver) `constants_choice` Physical constants source. - Type: `string` - Default: `internal` (`internal`, `aims`) ::: (runtime-parameter-cs-threshold)= (cs-threshold)= :::{dropdown} (Driver) `cs_threshold` Screening threshold when reading RI coefficient data. - Type: `double` - Default: 1e-6 ::: (runtime-parameter-fn-band-kpath-info)= (fn-band-kpath-info)= :::{dropdown} (Driver) `fn_band_kpath_info` Band-path k-point metadata filename. - Type: `string` - Default: `band_kpath_info` ::: (runtime-parameter-fn-basis)= (fn-basis)= :::{dropdown} (Driver) `fn_basis` Deprecated combined basis-set fallback filename. - Type: `string` - Default: `basis_out` - Status: Deprecated: Use `fn_basis_wfc` and `fn_basis_aux` instead. ::: (runtime-parameter-fn-basis-aux)= (fn-basis-aux)= :::{dropdown} (Driver) `fn_basis_aux` Auxiliary-basis metadata filename. - Type: `string` - Default: `basis_aux_out` ::: (runtime-parameter-fn-basis-aux-shrink)= (fn-basis-aux-shrink)= :::{dropdown} (Driver) `fn_basis_aux_shrink` Compressed auxiliary-basis metadata filename used with `use_shrink_abfs = true`. - Type: `string` - Default: `basis_aux_shrink_out` - Status: Experimental ::: (runtime-parameter-fn-basis-wfc)= (fn-basis-wfc)= :::{dropdown} (Driver) `fn_basis_wfc` Wave-function basis metadata filename. - Type: `string` - Default: `basis_wfc_out` ::: (runtime-parameter-fn-bz-sampling)= (fn-bz-sampling)= :::{dropdown} (Driver) `fn_bz_sampling` Brillouin-zone sampling filename. - Type: `string` - Default: `bz_sampling_out` ::: (runtime-parameter-fn-dielfunc)= (fn-dielfunc)= :::{dropdown} (Driver) `fn_dielfunc` Dielectric-function filename for dielectric-head correction. - Type: `string` - Default: `dielecfunc_out` ::: (runtime-parameter-fn-eigocc-scf)= (fn-eigocc-scf)= :::{dropdown} (Driver) `fn_eigocc_scf` SCF eigenvalue and occupation filename. - Type: `string` - Default: `band_out` ::: (runtime-parameter-fn-stru)= (fn-stru)= :::{dropdown} (Driver) `fn_stru` Structure-data filename. - Type: `string` - Default: `stru_out` ::: (runtime-parameter-fn-vxc-scf)= (fn-vxc-scf)= :::{dropdown} (Driver) `fn_vxc_scf` SCF exchange-correlation potential filename. - Type: `string` - Default: `vxc_out` ::: (runtime-parameter-gf-threshold)= (gf-threshold)= :::{dropdown} (API) `gf_threshold` Threshold for real-space Green's function in response function calculation. - Type: `double` - Default: 0.0 ::: (runtime-parameter-i-state-high)= (i-state-high)= :::{dropdown} (Driver) `i_state_high` Last state index for printed QP energies, exclusive. - Type: `int` - Default: 999999 Negative values enable automatic selection from a Fermi-level/gap energy window. The current upper bound is $E_F + \frac{1}{2}E_g + 0.5 \text{Ha}$. Values larger than the number of states are truncated. ::: (runtime-parameter-i-state-low)= (i-state-low)= :::{dropdown} (Driver) `i_state_low` First state index for printed QP energies, inclusive. - Type: `int` - Default: 0 Negative values enable automatic selection from a Fermi-level/gap energy window. The current lower bound is $E_F - \frac{1}{2}E_g - 0.5 \text{Ha}$. ::: (runtime-parameter-ifreq-output-wc-end)= (ifreq-output-wc-end)= :::{dropdown} (API) `ifreq_output_wc_end` Half-open Wc frequency output end index; negative means all remaining frequencies. - Type: `int` - Default: -1 - Status: Experimental ::: (runtime-parameter-ifreq-output-wc-start)= (ifreq-output-wc-start)= :::{dropdown} (API) `ifreq_output_wc_start` First zero-based Wc frequency index to output. - Type: `int` - Default: 0 - Status: Experimental ::: (runtime-parameter-input-dir)= (input-dir)= :::{dropdown} (Driver) `input_dir` Input directory to find and read the AO dataset. - Type: `string` - Default: `./` ::: (runtime-parameter-input-preset)= (input-preset)= :::{dropdown} (Driver) `input_preset` Preset for producer-specific input filenames and head/wing velocity readers. - Type: `string` - Default: `fhi-aims` (`fhi-aims`, `aims`, `abacus`, `abacus-legacy`) `aims` is an alias for `fhi-aims`. `abacus-legacy` is for input before [ABACUS PR #7849](https://github.com/deepmodeling/abacus-develop/pull/7849) (merge commit `42f8ad905d56` on `develop`). ::: (runtime-parameter-istate-output-mat-end)= (istate-output-mat-end)= :::{dropdown} (API) `istate_output_mat_end` Half-open KS-state end index when exporting KS-basis matrices; negative - Type: `int` - Default: -1 - Status: Experimental means all remaining states. ::: (runtime-parameter-istate-output-mat-start)= (istate-output-mat-start)= :::{dropdown} (API) `istate_output_mat_start` First zero-based KS state included in both dimensions when exporting the - Type: `int` - Default: 0 - Status: Experimental KS-basis exact-exchange and correlation self-energy matrices. Matrix construction is unaffected. ::: (runtime-parameter-istate-ref-hedin-shift)= (istate-ref-hedin-shift)= :::{dropdown} (API) `istate_ref_hedin_shift` Absolute zero-based reference state index for Hedin shifts. - Type: `int` - Default: -1 - Status: Experimental This index is not relative to `i_state_low`. A negative value applies a per-state shift; a nonnegative value uses that state at each k-point and spin channel for all states in the same channel. ::: (runtime-parameter-libri-chi0-collect-max-bytes)= (libri-chi0-collect-max-bytes)= :::{dropdown} (API) `libri_chi0_collect_max_bytes` Maximum estimated local chi0 tensor bytes per LibRI collection chunk; 0 keeps one-shot collection. - Type: `long long` - Default: 0 - Status: Experimental ::: (runtime-parameter-libri-chi0-collect-s0-chunk)= (libri-chi0-collect-s0-chunk)= :::{dropdown} (API) `libri_chi0_collect_s0_chunk` Number of first-index atoms per LibRI chi0 collection chunk; 0 keeps one-shot collection. - Type: `int` - Default: 0 - Status: Experimental ::: (runtime-parameter-libri-chi0-threshold-c)= (libri-chi0-threshold-c)= :::{dropdown} (API) `libri_chi0_threshold_C` Threshold of real-space LRI triple coefficients to compute response function using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-chi0-threshold-g)= (libri-chi0-threshold-g)= :::{dropdown} (API) `libri_chi0_threshold_G` Threshold of real-space Green's function to compute response function using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-exx-threshold-c)= (libri-exx-threshold-c)= :::{dropdown} (API) `libri_exx_threshold_C` Threshold of real-space LRI triple coefficients to compute exact exchange using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-exx-threshold-d)= (libri-exx-threshold-d)= :::{dropdown} (API) `libri_exx_threshold_D` Threshold of real-space density matrices to compute exact exchange using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-exx-threshold-v)= (libri-exx-threshold-v)= :::{dropdown} (API) `libri_exx_threshold_V` Threshold of real-space Coulomb matrices to compute exact exchange using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-g0w0-threshold-c)= (libri-g0w0-threshold-c)= :::{dropdown} (API) `libri_g0w0_threshold_C` Threshold of real-space LRI triple coefficients to compute GW correlation self-energy using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-g0w0-threshold-g)= (libri-g0w0-threshold-g)= :::{dropdown} (API) `libri_g0w0_threshold_G` Threshold of real-space Green's function to compute GW correlation self-energy using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-libri-g0w0-threshold-wc)= (libri-g0w0-threshold-wc)= :::{dropdown} (API) `libri_g0w0_threshold_Wc` Threshold of correlation screened Coulomb matrix to compute GW correlation self-energy using LibRI. - Type: `double` - Default: 0.0 ::: (runtime-parameter-minimax-emax)= (minimax-emax)= :::{dropdown} (API) `minimax_emax` Maximal transition energy when generating minimax grids. - Type: `double` - Default: -1.0 - Status: Experimental This option is introduced for test of supercell to fix the minimax frequency points ::: (runtime-parameter-minimax-emin)= (minimax-emin)= :::{dropdown} (API) `minimax_emin` Minimal transition energy when generating minimax grids. - Type: `double` - Default: -1.0 - Status: Experimental When set negative (the default), the minimal energy is decided by the mean-field input and set to the energy gap. For now, it is suggested to manually set this option for gapless systems. ::: (runtime-parameter-minimax-regulation)= (minimax-regulation)= :::{dropdown} (API) `minimax_regulation` Regulation for minimax grids generation. - Type: `double` - Default: 0.0 - Status: Experimental ::: (runtime-parameter-n-bands-chi0)= (n-bands-chi0)= :::{dropdown} (API) `n_bands_chi0` Maximal number of bands for computing response function. - Type: `int` - Default: -1 (< 0 for all bands) - Status: Experimental ::: (runtime-parameter-n-bands-sigc)= (n-bands-sigc)= :::{dropdown} (API) `n_bands_sigc` Maximal number of bands for computing correlation self-energy. - Type: `int` - Default: -1 (< 0 for all bands) - Status: Experimental ::: (runtime-parameter-n-params-anacon)= (n-params-anacon)= :::{dropdown} (API) `n_params_anacon` Number of parameters for analytic continuation. - Type: `int` - Default: -1 (uses all `nfreq` data) ::: (runtime-parameter-n-params-anacon-resample)= (n-params-anacon-resample)= :::{dropdown} (API) `n_params_anacon_resample` Number of parameters for the source-grid Pade used to resample GW analytic continuation. - Type: `int` - Default: -1 - Status: Experimental Negative values use `n_params_anacon`. This parameter only works when resampling imaginary-frequency grids is enabled via a different frequency grids type (`anacon_tfgrids_type`) or number of grids points (`anacon_nfreq`) from the direct evaluation of $\Sigma_c(i\omega)$. ::: (runtime-parameter-nfreq)= (nfreq)= :::{dropdown} (API) `nfreq` Number of time/frequency points. - Type: `int` - Default: 16 ::: (runtime-parameter-option-bvk-remap)= (option-bvk-remap)= :::{dropdown} (API) `option_bvk_remap` BvK remapping convention for band interpolation. - Type: `int` - Default: 1 Available values: - 0: map each atom-pair R to one nearest BvK image. - 1: Wigner-Seitz remapping; split over all nearest BvK images at equal distance. ::: (runtime-parameter-option-dielect-func)= (option-dielect-func)= :::{dropdown} (API) `option_dielect_func` Option of computing dielectric function on imaginary axis. - Type: `int` - Default: 0 Available values: - 0: use data directly read from input - 1: cubic-spline interpolation from input data - 2: dielectric model fitting from input data - 3: analytic head and wing correction - 4: analytic head correction ::: (runtime-parameter-option-qpe-solver)= (option-qpe-solver)= :::{dropdown} (API) `option_qpe_solver` Quasi-particle equation solver option. - Type: `int` - Default: 0 Available values: - 0: damped residual-mixing self-consistent solver - 1: quasi-Newton self-consistent solver using the Pade derivative - 2: perturbative solver linearized at the mean-field energy ::: (runtime-parameter-output-abacus-gw-gf)= (output-abacus-gw-gf)= :::{dropdown} (API) `output_abacus_gw_gf` Switch of outputting ABACUS-compatible GW Green's-function data. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-dir)= (output-dir)= :::{dropdown} (API) `output_dir` Output directory for results. - Type: `string` - Default: librpa.d/ Set with `librpa_set_output_dir()` or `librpa::Options::set_output_dir()` so directory normalization is applied. ::: (runtime-parameter-output-energy-qp)= (output-energy-qp)= :::{dropdown} (Driver) `output_energy_qp` Output quasiparticle energies for external BSE workflows. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-exx-ks-mat-k)= (output-exx-ks-mat-k)= :::{dropdown} (API) `output_exx_ks_mat_k` Output exact-exchange matrix in KS basis and k-space. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-exx-mat-k)= (output-exx-mat-k)= :::{dropdown} (API) `output_exx_mat_k` Output exact-exchange matrix in NAO basis and k-space as dense binary files. - Type: `bool` - Default: false - Status: Experimental Files in `output_dir` are named ExxK_kgrid_ispin_S_ik_K.bin or ExxK_band_B_ispin_S_ik_K.bin, with zero-based indices. Spinor blocks include _spinor_BRA_KET before _ik. Values are in Hartree and include the exchange minus sign. All NAOs are exported, independently of the KS-state output range, when the k-space EXX potential is constructed. Binary layout: native-endian int32 dimension and int32 scalar byte size (8), then row-major real/imaginary float64 pairs, without threshold filtering. ::: (runtime-parameter-output-gw-sigc-ks-kf)= (output-gw-sigc-ks-kf)= :::{dropdown} (API) `output_gw_sigc_ks_kf` Output KS-diagonal correlation self-energy in k-space, imaginary frequency domain. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-gw-sigc-ks-mat-kf)= (output-gw-sigc-ks-mat-kf)= :::{dropdown} (API) `output_gw_sigc_ks_mat_kf` Output correlation self-energy matrix in KS basis (k-space, imaginary frequency domain). - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-gw-sigc-mat-kf)= (output-gw-sigc-mat-kf)= :::{dropdown} (API) `output_gw_sigc_mat_kf` Output correlation self-energy matrix in NAO basis (k-space, imaginary frequency domain). - Type: `bool` - Default: false - Status: Experimental Dense binary files in `output_dir` use the same layout as `output_exx_mat_k`: SigcKF_kgrid_ispin_S_ik_K_ifreq_F.bin or SigcKF_band_B_ispin_S_ik_K_ifreq_F.bin, with zero-based indices. Spinor blocks include _spinor_BRA_KET before _ik. Values are in Hartree; all NAOs are exported without threshold filtering. ::: (runtime-parameter-output-gw-sigc-mat-rf)= (output-gw-sigc-mat-rf)= :::{dropdown} (API) `output_gw_sigc_mat_rf` Output correlation self-energy matrix in NAO basis (real space, imaginary frequency domain). - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-gw-sigc-mat-rt)= (output-gw-sigc-mat-rt)= :::{dropdown} (API) `output_gw_sigc_mat_rt` Output correlation self-energy matrix in NAO basis (real space, imaginary time domain). - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-gw-spec-func)= (output-gw-spec-func)= :::{dropdown} (Driver) `output_gw_spec_func` Output GW spectral-function data. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-hamgnn)= (output-hamgnn)= :::{dropdown} (Driver) `output_hamgnn` Output GW energies for HamGNN machine-learning workflows. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-level)= (output-level)= :::{dropdown} (Driver) `output_level` Verbosity level for driver output. - Type: `enum/string` - Default: `info` (`silent`, `critical`, `info`, `warn`, `debug`) It is parsed to the global API function `set_output_level`. ::: (runtime-parameter-output-wc-rf)= (output-wc-rf)= :::{dropdown} (API) `output_wc_rf` Output Wc matrix in ABFs (real space, imaginary frequency domain). - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-output-wc-rf-atom-pair)= (output-wc-rf-atom-pair)= :::{dropdown} (API) `output_wc_rf_atom_pair` Output Wc(R, iw) as atom-pair blocks instead of full matrices. - Type: `bool` - Default: true - Status: Experimental ::: (runtime-parameter-override-qpe-solver-nan)= (override-qpe-solver-nan)= :::{dropdown} (API) `override_qpe_solver_nan` If enabled, keep the final unconverged QPE iterate instead of outputting NaN. - Type: `bool` - Default: false - Status: Diagnostic ::: (runtime-parameter-parallel-routing)= (parallel-routing)= :::{dropdown} (API) `parallel_routing` Scheme of parallelization. - Type: `enum/string` - Default: LIBRPA_ROUTING_AUTO Available driver values: `auto`, `atompair`, `rtau`, `libri`. ::: (runtime-parameter-prefix-coul-cut)= (prefix-coul-cut)= :::{dropdown} (Driver) `prefix_coul_cut` Prefix of truncated Coulomb matrix files. - Type: `string` - Default: `coulomb_cut` ::: (runtime-parameter-prefix-coul-full)= (prefix-coul-full)= :::{dropdown} (Driver) `prefix_coul_full` Prefix of bare Coulomb matrix files. - Type: `string` - Default: `coulomb_mat` ::: (runtime-parameter-prefix-eigvecs-scf)= (prefix-eigvecs-scf)= :::{dropdown} (Driver) `prefix_eigvecs_scf` Prefix of SCF Kohn-Sham eigenvector files. - Type: `string` - Default: `KS_eigenvector` ::: (runtime-parameter-prefix-lri-coeff)= (prefix-lri-coeff)= :::{dropdown} (Driver) `prefix_lri_coeff` Prefix of localized RI coefficient files. - Type: `string` - Default: `Cs_data` ::: (runtime-parameter-prefix-lri-coeff-shrink)= (prefix-lri-coeff-shrink)= :::{dropdown} (Driver) `prefix_lri_coeff_shrink` Prefix of compressed-auxiliary-basis RI coefficient files. - Type: `string` - Default: `Cs_shrinked_data` - Status: Experimental ::: (runtime-parameter-prefix-shrink-sinvs)= (prefix-shrink-sinvs)= :::{dropdown} (Driver) `prefix_shrink_sinvS` Prefix of shrink auxiliary-basis transform files. - Type: `string` - Default: `shrink_sinvS_` - Status: Experimental ::: (runtime-parameter-prefix-velocity)= (prefix-velocity)= :::{dropdown} (Driver) `prefix_velocity` Prefix of velocity/momentum-matrix files. - Type: `string` - Default: `mommat_ks_kpt_` ::: (runtime-parameter-prefix-vxc-band)= (prefix-vxc-band)= :::{dropdown} (Driver) `prefix_vxc_band` Full band Vxc matrix prefix, relative to `input_dir` unless absolute. - Type: `string` - Default: Empty (producer default) - Status: Experimental Used by QSGW; defaults to `band_vxc_mat` (aims) or `band_vxc` (ABACUS). ::: (runtime-parameter-prefix-vxc-scf)= (prefix-vxc-scf)= :::{dropdown} (Driver) `prefix_vxc_scf` Full SCF Vxc matrix prefix, relative to `input_dir` unless absolute. - Type: `string` - Default: Empty (producer default) - Status: Experimental Used by QSGW; defaults to `xc_matr` (aims) or `vxc` (ABACUS). ::: (runtime-parameter-qpe-solver-damp-factor)= (qpe-solver-damp-factor)= :::{dropdown} (API) `qpe_solver_damp_factor` Damping factor for quasi-particle equation solver updates. - Type: `double` - Default: 0.1 Used as the initial and maximum factor when adaptive damping is enabled. ::: (runtime-parameter-qpe-solver-n-iter-max)= (qpe-solver-n-iter-max)= :::{dropdown} (API) `qpe_solver_n_iter_max` Maximum number of iterations for the quasi-particle equation solver; must be positive. - Type: `int` - Default: 10000 ::: (runtime-parameter-qpe-solver-thres)= (qpe-solver-thres)= :::{dropdown} (API) `qpe_solver_thres` Convergence threshold for the quasi-particle equation solver, in Hartree. - Type: `double` - Default: 1.0e-6 ::: (runtime-parameter-qsgw-band0-cut-mode)= (qsgw-band0-cut-mode)= :::{dropdown} (Driver) `qsgw_band0_cut_mode` qsgw_band H_QSGW cut: 0 uncut, 1 KS diagonal, 2 shifted KS diagonal. - Type: `int` - Default: 0 - Status: Experimental ::: (runtime-parameter-qsgw-band0-cut-shift-ha)= (qsgw-band0-cut-shift-ha)= :::{dropdown} (Driver) `qsgw_band0_cut_shift_ha` Hamiltonian energy shift applied to cut states in mode 2, in Hartree. - Type: `double` - Default: 20.0 - Status: Experimental ::: (runtime-parameter-qsgw-band0-unoccupied-keep)= (qsgw-band0-unoccupied-keep)= :::{dropdown} (Driver) `qsgw_band0_unoccupied_keep` Number of unoccupied states retained by qsgw_band H_QSGW cut. - Type: `int` - Default: 10 - Status: Experimental ::: (runtime-parameter-qsgw-convergence-tolerance-ev)= (qsgw-convergence-tolerance-ev)= :::{dropdown} (Driver) `qsgw_convergence_tolerance_ev` Maximum eigenvalue change used for convergence, in eV. - Type: `double` - Default: 1.0e-4 - Status: Experimental ::: (runtime-parameter-qsgw-max-iter)= (qsgw-max-iter)= :::{dropdown} (Driver) `qsgw_max_iter` Maximum number of QSGW updates. - Type: `int` - Default: 10 - Status: Experimental ::: (runtime-parameter-qsgw-min-iter)= (qsgw-min-iter)= :::{dropdown} (Driver) `qsgw_min_iter` Minimum number of QSGW updates before convergence may terminate the run. - Type: `int` - Default: 1 - Status: Experimental ::: (runtime-parameter-qsgw-mixer)= (qsgw-mixer)= :::{dropdown} (Driver) `qsgw_mixer` Fixed-basis Hamiltonian mixing (`none` or `linear`). - Type: `string` - Default: `none` - Status: Experimental ::: (runtime-parameter-qsgw-mixing-beta)= (qsgw-mixing-beta)= :::{dropdown} (Driver) `qsgw_mixing_beta` Linear Hamiltonian mixing fraction. - Type: `double` - Default: 0.2 - Status: Experimental ::: (runtime-parameter-qsgw-vxc-basis)= (qsgw-vxc-basis)= :::{dropdown} (Driver) `qsgw_vxc_basis` Basis of the full Vxc matrices: `state` or `nao` (ABACUS AO input). - Type: `string` - Default: `state` - Status: Experimental Applies to both SCF and band matrices. The ABACUS `_nao` filename suffix does not determine the matrix basis: standard out_mat_xc exports states. ::: (runtime-parameter-qsgw-write-iteration-matrices)= (qsgw-write-iteration-matrices)= :::{dropdown} (Driver) `qsgw_write_iteration_matrices` Write per-iteration matrices used by numerical regression tests. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-read-sigc-mat-rf)= (read-sigc-mat-rf)= :::{dropdown} (API) `read_sigc_mat_rf` Flag of reading NAO correlation self-energy matrix in real-space/frequency form. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-replace-w-head)= (replace-w-head)= :::{dropdown} (API) `replace_w_head` Flag of replacing head of screened interaction by macroscopic dielectric function. - Type: `bool` - Default: false ::: (runtime-parameter-restart-from-dir)= (restart-from-dir)= :::{dropdown} (API) `restart_from_dir` Directory to read restart checkpoint files from. Empty uses `output_dir`. - Type: `string` - Default: empty - Status: Experimental Set with `librpa_set_restart_from_dir()` or `librpa::Options::set_restart_from_dir()` so directory normalization is applied. ::: (runtime-parameter-rpa-headwing-body-start)= (rpa-headwing-body-start)= :::{dropdown} (API) `rpa_headwing_body_start` First regular Coulomb-eigenbasis channel used by RPA head/wing correction. - Type: `int` - Default: 0 - Status: Experimental Zero uses channel 1 in the current analytic 3D/2D head/wing path. ::: (runtime-parameter-rpa-headwing-mode)= (rpa-headwing-mode)= :::{dropdown} (API) `rpa_headwing_mode` RPA Gamma correction mode: "qavg" keeps the current head/wing q-average, - Type: `string` - Default: not documented "head_only" replaces only the analytic head before the ordinary trace-log. ::: (runtime-parameter-sf-gf-omega-shift)= (sf-gf-omega-shift)= :::{dropdown} (API) `sf_gf_omega_shift` Broadening/shift used for Green's function in spectral-function output, in Hartree. - Type: `double` - Default: 0.01 - Status: Experimental ::: (runtime-parameter-sf-omega-end)= (sf-omega-end)= :::{dropdown} (Driver) `sf_omega_end` Ending frequency for spectral-function output. - Type: `double` - Default: 1.0 - Status: Experimental ::: (runtime-parameter-sf-omega-start)= (sf-omega-start)= :::{dropdown} (Driver) `sf_omega_start` Starting frequency for spectral-function output. - Type: `double` - Default: 0.0 - Status: Experimental ::: (runtime-parameter-sf-omega-step)= (sf-omega-step)= :::{dropdown} (Driver) `sf_omega_step` Frequency step for spectral-function output. - Type: `double` - Default: 0.1 - Status: Experimental ::: (runtime-parameter-sf-sigc-omega-shift)= (sf-sigc-omega-shift)= :::{dropdown} (API) `sf_sigc_omega_shift` Broadening/shift used for correlation self-energy in spectral-function output, in Hartree. - Type: `double` - Default: 0.01 - Status: Experimental ::: (runtime-parameter-sf-state-end)= (sf-state-end)= :::{dropdown} (Driver) `sf_state_end` Last state index for spectral-function output, exclusive. - Type: `int` - Default: -1 - Status: Experimental Negative values inherit `i_state_high` after QP state-range normalization. ::: (runtime-parameter-sf-state-start)= (sf-state-start)= :::{dropdown} (Driver) `sf_state_start` First state index for spectral-function output, inclusive. - Type: `int` - Default: -1 - Status: Experimental Negative values inherit `i_state_low` after QP state-range normalization. ::: (runtime-parameter-sqrt-coulomb-threshold)= (sqrt-coulomb-threshold)= :::{dropdown} (API) `sqrt_coulomb_threshold` Threshold of eigenvalues to perform square root of Coulomb matrices. - Type: `double` - Default: 0.0 ::: (runtime-parameter-task)= (task)= :::{dropdown} (Driver) `task` Task type. - Type: `string` - Default: required (`rpa`, `g0w0`, `exx`, `exx_band`) ::: (runtime-parameter-tfgrids-freq-interval)= (tfgrids-freq-interval)= :::{dropdown} (API) `tfgrids_freq_interval` Frequency interval for even-spaced grids, in Hartree. - Type: `double` - Default: 0.0 ::: (runtime-parameter-tfgrids-freq-max)= (tfgrids-freq-max)= :::{dropdown} (API) `tfgrids_freq_max` Maximum frequency for grid generation, in Hartree. - Type: `double` - Default: 1000.0 ::: (runtime-parameter-tfgrids-freq-min)= (tfgrids-freq-min)= :::{dropdown} (API) `tfgrids_freq_min` Minimum frequency for grid generation, in Hartree. - Type: `double` - Default: 0.005 ::: (runtime-parameter-tfgrids-time-interval)= (tfgrids-time-interval)= :::{dropdown} (API) `tfgrids_time_interval` Time interval for even-spaced grids, in Hartree^-1. - Type: `double` - Default: 0.0 ::: (runtime-parameter-tfgrids-time-min)= (tfgrids-time-min)= :::{dropdown} (API) `tfgrids_time_min` Minimum time for grid generation, in Hartree^-1. - Type: `double` - Default: 0.005 ::: (runtime-parameter-tfgrids-type)= (tfgrids-type)= :::{dropdown} (API) `tfgrids_type` Type of time/frequency grids. - Type: `enum/string` - Default: LIBRPA_TFGRID_UNSET Available driver values: `GL`, `GC-I`, `GL-II`, `minimax`, `evenspaced`, `evenspaced_tf`. The driver maps the unset API value to `minimax`. ::: (runtime-parameter-use-2d-dielectric)= (use-2d-dielectric)= :::{dropdown} (API) `use_2d_dielectric` Switch of using 2D dielectric function. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-cholesky-gw-wc)= (use-cholesky-gw-wc)= :::{dropdown} (API) `use_cholesky_gw_wc` Flag of using cholesky factorization for computing Wc from chi0. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-elpa-sqrt-coulomb)= (use-elpa-sqrt-coulomb)= :::{dropdown} (API) `use_elpa_sqrt_coulomb` Flag of using ELPA for sqrt Coulomb matrix. - Type: `bool` - Default: Build-dependent: true with `LIBRPA_USE_ELPA`, false otherwise. - Status: Experimental ::: (runtime-parameter-use-fullcoul-eps)= (use-fullcoul-eps)= :::{dropdown} (API) `use_fullcoul_eps` Switch of using full Coulomb interaction in $\varepsilon = 1 - v \chi^0$ - Type: `bool` - Default: true ::: (runtime-parameter-use-fullcoul-exx)= (use-fullcoul-exx)= :::{dropdown} (API) `use_fullcoul_exx` Switch of using full Coulomb interaction in exact-exchange operator. - Type: `bool` - Default: false ::: (runtime-parameter-use-fullcoul-wc)= (use-fullcoul-wc)= :::{dropdown} (API) `use_fullcoul_wc` Switch of using full Coulomb interaction in $W^c = (\varepsilon^{-1} - 1) v$. - Type: `bool` - Default: false ::: (runtime-parameter-use-gpu-replace-scalapack)= (use-gpu-replace-scalapack)= :::{dropdown} (API) `use_gpu_replace_scalapack` Flag of using GPU for computing Wc from chi0. - Type: `bool` - Default: Build-dependent: true when a CUDA/HIP build detects a device, false otherwise. - Status: Experimental ::: (runtime-parameter-use-hedin-shift)= (use-hedin-shift)= :::{dropdown} (API) `use_hedin_shift` Compute and apply Hedin shifts in QP solves. - Type: `bool` - Default: false - Status: Experimental $$ \Delta_{rks} = \mathrm{Re}\,\Sigma_c(\epsilon_{rks} - E_F) + \Sigma_x(rks) - v_{xc}(rks) $$ and evaluate the correlation self-energy in QP solves at $$ \Sigma_c(E - E_F - \Delta_{rks}). $$ ::: (runtime-parameter-use-kpara-scf-eigvec)= (use-kpara-scf-eigvec)= :::{dropdown} (API) `use_kpara_scf_eigvec` Flag to specify parallel distribution of eigenvectors of SCF starting point. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-pyatb)= (use-pyatb)= :::{dropdown} (Driver) `use_pyatb` Use PyATB mean-field data for dielectric head/wing calculations. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-qpe-adaptive-damp)= (use-qpe-adaptive-damp)= :::{dropdown} (API) `use_qpe_adaptive_damp` If enabled, adapt the QPE damping factor during the solve. - Type: `bool` - Default: false ::: (runtime-parameter-use-qpe-legacy-update)= (use-qpe-legacy-update)= :::{dropdown} (API) `use_qpe_legacy_update` Test-only switch to recover the legacy non-adaptive QPE update. - Type: `bool` - Default: false - Status: Diagnostic Ignored when adaptive damping is enabled. ::: (runtime-parameter-use-scalapack-ecrpa)= (use-scalapack-ecrpa)= :::{dropdown} (API) `use_scalapack_ecrpa` Flag to control whether to use ScaLAPACK to compute RPA correlation energy. - Type: `bool` - Default: true ::: (runtime-parameter-use-scalapack-gw-wc)= (use-scalapack-gw-wc)= :::{dropdown} (API) `use_scalapack_gw_wc` Flag of using ScaLAPACK for computing Wc from chi0. - Type: `bool` - Default: true ::: (runtime-parameter-use-shrink-abfs)= (use-shrink-abfs)= :::{dropdown} (API) `use_shrink_abfs` Flag to use a compressed auxiliary basis. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-shrink-chi)= (use-shrink-chi)= :::{dropdown} (API) `use_shrink_chi` Flag to compress response function using shrinked basis. - Type: `bool` - Default: true - Status: Experimental ::: (runtime-parameter-use-spinor-wfc)= (use-spinor-wfc)= :::{dropdown} (Driver) `use_spinor_wfc` Read wavefunctions in spinor format. - Type: `bool` - Default: false ::: (runtime-parameter-use-symmetry-exx)= (use-symmetry-exx)= :::{dropdown} (API) `use_symmetry_exx` Switch of using the symmetry context in exact-exchange paths. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-symmetry-gw)= (use-symmetry-gw)= :::{dropdown} (API) `use_symmetry_gw` Switch of using the symmetry context in GW paths. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-use-symmetry-rpa)= (use-symmetry-rpa)= :::{dropdown} (API) `use_symmetry_rpa` Switch of using the symmetry context in RPA/chi0 paths. - Type: `bool` - Default: false - Status: Experimental ::: (runtime-parameter-version-coul-reader)= (version-coul-reader)= :::{dropdown} (Driver) `version_coul_reader` Coulomb reader-version selector. - Type: `int` - Default: -1 - Status: Experimental Available values: - -1: auto-detect from the first file matching the prefix. - 0: legacy text or binary rectangular matrix blocks. - 1: binary v1 files with atom-pair blocks. ::: (runtime-parameter-version-lri-reader)= (version-lri-reader)= :::{dropdown} (Driver) `version_lri_reader` Local RI coefficient reader-version selector. - Type: `int` - Default: -1 - Status: Experimental Available values: - -1: auto-detect from the first file matching the prefix. - 0: legacy text or legacy binary files. - 1: binary v1 files with a block table and payload offsets. ::: (runtime-parameter-vq-threshold)= (vq-threshold)= :::{dropdown} (API) `vq_threshold` Threshold for real-space Coulomb matrices. - Type: `double` - Default: 0.0 :::