harlem: hagaussian.h Source File

00001 
00009 #ifndef HAGAUSSIAN_H
00010 #define HAGAUSSIAN_H
00011 
00012 #include "hacompmod.h" 
00013 
00014 
00015 class HaGaussian: public HaCompMod
00017 {
00018 public:
00019 
00020         HaGaussian(HaMolSet* new_phost_mset);
00021         virtual ~HaGaussian();
00022 
00023         void Set_std_fnames();  
00024         void Set_std_job_flags(); 
00025         bool Set_inp_file_prefix(const char* new_prefix); 
00026         bool Save_inp_file();  
00027 
00028         bool run(const RunMode rmode);
00029 
00030         static void Print_cur_bcommon(); 
00031 protected:
00032     
00033         HaString inp_file_prefix; 
00034         HaQCMod* phost_qcmod;     
00035         
00036         bool pseudo_pot_flag;     
00037 
00038     void Fill_section_proc_commands(ostream& inp_file) const; 
00039         void Fill_section_job(ostream& inp_file) const;    
00040         void Fill_section_coord(ostream& inp_file) const;  
00041         void Fill_section_basis(ostream& inp_file) const;  
00042         void Fill_section_ext_charges(ostream& inp_file) const; 
00043 
00044 
00045 };
00046 
00047 
00048 #endif /* !HAGAUSSIAN_H */