XASave saves the atomic data of the current atom curr_atom into the file name. The file is written in the RHF table format, therefore it is possible to read in the data again by using the same procedure XAScan. Please note that it is necessary that every line of the file has to have an additional space character after the last non-space one.
In the case of an error, CANCEL will be returned whereas the normal return value is OK.
Name XASaveXT
Parameter(s) (atom_ptr curr_atom, char *name)
Returns int
Global variables none
Calling
XAAccess,
XAOrbitalArray
File Diverses.h, diverses.c
XASaveXT works accordingly to XASave except that in this case the save format is different. This format enables the user to read in the data into another atomic orbital application.
Name XAScan
Parameter(s) (atom_ptr curr_atom, char *name)
Returns char *
Global variables none
Calling
XAInsertR, XAInsertData
File Scan.h, scan.c
XAScan reads in atomic data files saved in the RHF table format and stores the information in the atom data structure curr_atom. If an error occurs, a POINTER_RETURN_ERROR is returned to the calling procedure.
Name XAInsertR
Parameter(s) (orbital_type_ptr start, int shell_value, char orbital,
int r, float r_value)
Returns orbital_type_ptr
Global variables none
Calling none
File Scan.h, scan.c
XAInsertR stores an R value in the orbital which is specified by its shell_value and orbital type orbital. Starting from orbital type start, the procedure looks for the desired orbital and writes r_value into the r-th position of the R value array.
If orbitals or shells with the specified values do not exist, XAInsertR creates them, sets the pointers accordingly and returns a pointer to the modified structure.
Name XAInsertData
Parameter(s) (orbital_type_ptr start, int shell_value, char orbital,
int n_value, float alpha_value, float data)
Returns orbital_type_ptr
Global variables none
Calling none
File Scan.h, scan.c
XAInsertData works like XAInsertR and adds new data blocks to already existing ones. A pointer to the modified structure is returned at the end of the procedure.