Configure a Hartree-Fock method instance from config%scf (shared SCF settings)
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(qc_method_t), | intent(inout) | :: | method | |||
| type(method_config_t), | intent(in) | :: | config |
subroutine configure_hf(method, config) !! Configure a Hartree-Fock method instance from config%scf (shared SCF settings) class(qc_method_t), intent(inout) :: method type(method_config_t), intent(in) :: config select type (m => method) type is (hf_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%conv_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 end select end subroutine configure_hf