librpaoptions Type Reference#
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LibRPA
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librpa_f03::librpaoptions Type Reference
High-level Fortran wrapper for runtime options. More...
Type definitions | |
| character(len=librpa_max_strlen) | output_dir |
| integer | parallel_routing |
| integer | output_level |
| real(dp) | vq_threshold |
| logical | use_soc |
| logical | use_kpara_scf_eigvec |
| integer | tfgrids_type |
| integer | nfreq |
| real(dp) | tfgrids_freq_min |
| real(dp) | tfgrids_freq_interval |
| real(dp) | tfgrids_freq_max |
| real(dp) | tfgrids_time_min |
| real(dp) | tfgrids_time_interval |
| real(dp) | gf_threshold |
| logical | use_scalapack_ecrpa |
| integer | n_params_anacon |
| logical | use_scalapack_gw_wc |
| logical | replace_w_head |
| integer | option_dielect_func |
| real(dp) | sqrt_coulomb_threshold |
| real(dp) | libri_chi0_threshold_c |
| real(dp) | libri_chi0_threshold_g |
| real(dp) | libri_exx_threshold_c |
| real(dp) | libri_exx_threshold_d |
| real(dp) | libri_exx_threshold_v |
| real(dp) | libri_g0w0_threshold_c |
| real(dp) | libri_g0w0_threshold_g |
| real(dp) | libri_g0w0_threshold_wc |
| logical | output_gw_sigc_mat |
| logical | output_gw_sigc_mat_rt |
| logical | output_gw_sigc_mat_rf |
| procedure | init (opts) |
| Initialize runtime options to default values. | |
| procedure | set_output_dir (opts, output_dir) |
| Set the output directory for LibRPA results. | |
Detailed Description
High-level Fortran wrapper for runtime options.
This type provides a Fortran-friendly interface to LibRPA options. Initialize with init() method or call librpa_init_options() before use.
- Note
- The data layout must match the C struct. Do not add or remove members.
Member Function/Subroutine Documentation
◆ init()
| procedure librpa_f03::librpaoptions::init | ( | class(librpaoptions), intent(inout) | opts | ) |
Initialize runtime options to default values.
Sets all options to their default settings. Must be called before modifying options and passing to computation functions.
- Parameters
-
[in,out] opts Options structure to initialize.
◆ set_output_dir()
| procedure librpa_f03::librpaoptions::set_output_dir | ( | class(librpaoptions), intent(inout) | opts, |
| character(len=*), intent(in) | output_dir ) |
Set the output directory for LibRPA results.
- Parameters
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[in,out] opts Options structure. [in] output_dir Path to directory for output files.
The documentation for this type was generated from the following file:
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