DFT method implementation
Kohn-Sham DFT with configurable exchange-correlation functional, integration grid, and optional density fitting.
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| type(dft_options_t), | public | :: | options |
Calculate electronic energy using Kohn-Sham DFT
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(dft_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
Calculate energy gradient using Kohn-Sham DFT
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(dft_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
Calculate energy Hessian using Kohn-Sham DFT
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(dft_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
type, extends(qc_method_t) :: dft_method_t !! DFT method implementation !! !! Kohn-Sham DFT with configurable exchange-correlation functional, !! integration grid, and optional density fitting. type(dft_options_t) :: options contains procedure :: calc_energy => dft_calc_energy procedure :: calc_gradient => dft_calc_gradient procedure :: calc_hessian => dft_calc_hessian end type dft_method_t