#include <hagaussian.h>
Inheritance diagram for HaGaussian:
Public Member Functions | |
| HaGaussian (HaMolSet *new_phost_mset) | |
| void | Set_std_fnames () |
| Set default names of Gaussian files. | |
| void | Set_std_job_flags () |
| Set sefault job parameters. | |
| bool | Set_inp_file_prefix (const char *new_prefix) |
| Set the prefix for Gaussian input files. | |
| bool | Save_inp_file () |
| Save Gaussian input files. | |
| bool | run (const RunMode rmode) |
Static Public Member Functions | |
| void | Print_cur_bcommon () |
| Print Gaussian common/B/. | |
Protected Member Functions | |
| void | Fill_section_proc_commands (ostream &inp_file) const |
| Fill proc commands section of specification section of Gaussian input file. | |
| void | Fill_section_job (ostream &inp_file) const |
| Fill job specification section of Gaussian input file. | |
| void | Fill_section_coord (ostream &inp_file) const |
| Fill atom coordinate section of Gaussian input file. | |
| void | Fill_section_basis (ostream &inp_file) const |
| Fill basis section of Gaussian input file. | |
| void | Fill_section_ext_charges (ostream &inp_file) const |
| Fill external charges section of Gaussian input file. | |
Protected Attributes | |
| HaString | inp_file_prefix |
| Prefix for Gaussian input files. | |
| HaQCMod * | phost_qcmod |
| The pointer to Quantum Chemical module associated with the Gaussian module. | |
| bool | pseudo_pot_flag |
| flag to use pseudopotential in Gaussian calculations | |
1.3.6