Configure a DFT method instance from config%scf (shared) and config%dft (DFT-specific)
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(qc_method_t), | intent(inout) | :: | method | |||
| type(method_config_t), | intent(in) | :: | config |
subroutine configure_dft(method, config) !! Configure a DFT method instance from config%scf (shared) and config%dft (DFT-specific) class(qc_method_t), intent(inout) :: method type(method_config_t), intent(in) :: config select type (m => method) type is (dft_method_t) ! Common settings m%options%basis_set = config%basis_set m%options%spherical = config%use_spherical m%options%verbose = config%verbose ! SCF settings from shared config%scf m%options%max_iter = config%scf%max_iter m%options%energy_tol = config%scf%energy_convergence m%options%density_tol = config%scf%density_convergence m%options%use_diis = config%scf%use_diis m%options%diis_size = config%scf%diis_size ! DFT-specific from config%dft m%options%functional = config%dft%functional m%options%grid_type = config%dft%grid_type m%options%radial_points = config%dft%radial_points m%options%angular_points = config%dft%angular_points ! Density fitting m%options%use_density_fitting = config%dft%use_density_fitting m%options%aux_basis_set = config%dft%aux_basis_set ! Dispersion m%options%use_dispersion = config%dft%use_dispersion m%options%dispersion_type = config%dft%dispersion_type end select end subroutine configure_dft