Hartree-Fock method implementation
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| type(hf_options_t), | public | :: | options |
Calculate electronic energy using Hartree-Fock method
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(hf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
Calculate energy gradient using Hartree-Fock method
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(hf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
Placeholder for Hessian calculation
Placeholder for Hessian calculation
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(hf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
type, extends(qc_method_t) :: hf_method_t !! Hartree-Fock method implementation type(hf_options_t) :: options contains procedure :: calc_energy => hf_calc_energy procedure :: calc_gradient => hf_calc_gradient procedure :: calc_hessian => null_hessian !! Placeholder for Hessian calculation end type hf_method_t