#include <hadalton.h>
Inheritance diagram for HaDalton:
Public Member Functions | |
| HaDalton (HaMolSet *new_phost_mset) | |
| void | Set_std_fnames () |
| void | Set_std_job_flags () |
| bool | Set_inp_file_prefix (const char *new_prefix) |
| bool | Set_mol_file_name (const char *mf_name) |
| bool | Save_mol_file () |
| bool | Set_param_file_name (const char *pf_name) |
| bool | Save_param_file () |
| bool | run (const RunMode rmode) |
| void | Set_rotangle_calc () |
| void | Set_london_magdip_calc () |
| bool | test_1 () |
Protected Member Functions | |
| void | Fill_section_general (ofstream &pfile) |
| void | Fill_section_wave_fun (ofstream &pfile) |
| void | Fill_subsection_HF_param (ofstream &pfile) |
| void | Fill_section_properties (ofstream &pfile) |
| void | Fill_subsection_ABALNR (ofstream &pfile) |
Protected Attributes | |
| HaString | mol_file_name |
| HaString | param_file_name |
| HaQCMod * | phost_qcmod |
| bool | ABALNR_skip |
1.3.6