How do I access the data structures

Index "XAAccess"

Note

The two exceptions are XAFreeOrbitalArray and XASetNextShell, which return CANCEL in case of an error and OK in case of an success.

Internally, XA stores atomic data in the following order: first the orbital type, then the shell number and finally the data blocks. Shell number and orbital type form the name of an orbital. For example, the data of orbital

Orbital (Name/String)
 :...:
  3P
  ::......... Orbital Type/Symbol
  :
  :.......... Shell (Number)

is stored under orbital type = P, shell = 3.

Description

Name XANumberElectrons
Parameter(s) (atom_ptr curr_atom)
Returns int
Global variables none
Calling none
File Access.h, access.c
Description returns the number of electrons for the given atom.

Name XAElectronConfiguration
Parameter(s) (atom_ptr curr_atom)
Returns char *
Global variables none
Calling none
File Access.h, access.c
Description returns a string containing the electron configuration of the atom.

Name XABase
Parameter(s) (atom_ptr curr_atom)
Returns char *
Global variables none
Calling none
File Access.h, access.c
Description returns the base string of the current atom.

Name XATotalEnergy
Parameter(s) (atom_ptr curr_atom)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the value for the total energy.

Name XAKineticEnergy
Parameter(s) (atom_ptr curr_atom)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the value for the kinetic energy.

Name XAPotentialEnergy
Parameter(s) (atom_ptr curr_atom)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the value for the potential energy.

Name XAVirialEnergy
Parameter(s) (atom_ptr curr_atom)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the value for the virial ratio.

Name XAKatoCusp
Parameter(s) (atom_ptr curr_atom)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the value for Kato CUSP.

Name XARhoAt0
Parameter(s) (atom_ptr curr_atom)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the value for Rho at 0.

Name XAFirstOrbital
Parameter(s) (atom_ptr curr_atom)
Returns orbital_type_ptr
Global variables none
Calling none
File Access.h, access.c
Description returns an pointer to the first orbital type of an atom.

Name XANextOrbital
Parameter(s) (orbital_type_ptr orbital)
Returns orbital_type_ptr
Global variables none
Calling none
File Access.h, access.c
Description returns an pointer to the next orbital type of the parameter orbital. If no other orbital type follows next, the value POINTER_RETURN_ERROR will be returned to the calling procedure.

Name XAOrbital
Parameter(s) (atom_ptr curr_atom, char *orbital_string)
Returns orbital_type_ptr
Global variables none
Calling XAFirstOrbital, XANextOrbital
File Access.h, access.c
Description returns a pointer to the orbital whose orbital type is given by the parameter oribital_string.

Name XAOrbitalSymbol
Parameter(s) (orbital_type_ptr orbital)
Returns char
Global variables none
Calling none
File Access.h, access.c
Description returns the orbital symbol/type of orbital.

Name XAFirstShell
Parameter(s) (orbital_type_ptr orbital)
Returns shell_ptr
Global variables none
Calling none
File Access.h, access.c
Description returns an pointer to the first shell which has an orbital of orbital type orbital.

Name XANextShell
Parameter(s) (shell_ptr curr_shell)
Returns shell_ptr
Global variables none
Calling none
File Access.h, access.c
Description returns an pointer to the next shell starting from curr_shell. If that cannot be found, the value POINTER_RETURN_ERROR will be returned.

Name XAShell
Parameter(s) (atom_ptr curr_atom, char *orbital_string)
Returns shell_ptr
Global variables none
Calling XAOrbital, XAFirstShell, XANextShell
File Access.h, access.c
Description returns an pointer to the orbital which is called orbital_string in the atomic data file.

Name XAShellNr
Parameter(s) (shell_ptr curr_shell)
Returns int
Global variables none
Calling none
File Access.h, access.c
Description returns the number of the shell curr_shell.

Name XARValue
Parameter(s) (int i, shell_ptr curr_shell)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the i-th R value of the shell. The R values are coded this way:

ORB.ENERGY      i = 0
<R> 		i = 1
<R**2>		i = 2
<1/R>		i = 3
<1/R**2>	i = 4
<1/R**3>	i = 5

where the last one is only available for orbital types higher than S.

Name XAFirstData
Parameter(s) (shell_ptr curr_shell)
Returns orbital_value_ptr
Global variables none
Calling none
File Access.h, access.c
Description returns an pointer to the first data block of the curr_shell.

Name XANextData
Parameter(s) (orbital_value_ptr curr_data)
Returns orbital_value_ptr
Global variables none
Calling none
File Access.h, access.c
Description returns an pointer to the next data block of the curr_data. If there does not exist another one, POINTER_RETURN_ERROR will be returned.

Name XAData
Parameter(s) (int i, atom_ptr curr_atom, char *orbital_string)
Returns orbital_value_ptr
Global variables none
Calling XAShell, XAFirstData, XANextData
File Access.h, access.c
Description returns an pointer to the i-th data block stored in the orbital with the name orbital_string. If this data block does not exist, the value POINTER_RETURN_ERROR will be returned.

Name XACurrentN
Parameter(s) (orbital_value_ptr curr_data)
Returns int
Global variables none
Calling none
File Access.h, access.c
Description returns the current n value in the data block curr_data.

Name XACurrentC
Parameter(s) (orbital_value_ptr curr_data)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the current constant value in the data block curr_data.

Name XACurrentAlpha
Parameter(s) (orbital_value_ptr curr_data)
Returns float
Global variables none
Calling none
File Access.h, access.c
Description returns the current alpha value in the data block curr_data.

Name XADataN
Parameter(s) (int i, atom_ptr curr_atom, char *orbital_string)
Returns int
Global variables none
Calling XAData
File Access.h, access.c
Description returns the n value for the i-th data block of the orbital orbital_string.

Name XADataC
Parameter(s) (int i, atom_ptr curr_atom, char *orbital_string)
Returns float
Global variables none
Calling XAData
File Access.h, access.c
Description returns the constant value for the i-th data block of the orbital orbital_string.

Name XADataAlpha
Parameter(s) (int i, atom_ptr curr_atom, char *orbital_string)
Returns float
Global variables none
Calling XAData
File Access.h, access.c
Description returns the alpha value for the i-th data block of the orbital orbital_string.

Name XASetNextShell
Parameter(s) (shell_ptr curr_shell, shell_ptr new_shell)
Returns int
Global variables none
Calling none
File Access.h, access.c
Description changes the pointer to the next orbital of curr_shell to new_shell.

Name XAFreeOrbitalArray
Parameter(s) (orbital_array_ptr array)
Returns int
Global variables none
Calling none
File Access.h, access.c
Description "free"s the structure array created by XAOrbitalArray.

Name XANumbperTypes
Parameter(s) (orbital_array_ptr array)
Returns int
Global variables none
Calling none
File Access.h, access.c
Description returns the number of different orbital types, i.e. S etc., stored in array.

Name XASymbolOfType
Parameter(s) (int i, orbital_array_ptr array)
Returns char
Global variables none
Calling XANumberTypes
File Access.h, access.c
Description returns the ith orbital type stored in array. Normally, for type S set i to 0, for P to 1 etc.

Name XAOrbitalsOfType
Parameter(s) (int i, orbital_array_ptr array)
Returns int
Global variables none
Calling XANumberTypes
File Access.h, access.c
Description returns the number of orbitals which are stored for the ith orbital in array.

Name XANumberOrbitals
Parameter(s) (orbital_array_ptr array)
Returns int
Global variables none
Calling XANumberTypes, XAOrbitalsOfType
File Access.h, access.c
Description returns the number of all orbitals. E.g. for aluminium the number 5 is returned.

Name XANameOfOrbitalOfType
Parameter(s) (int i, int j, orbital_array_ptr array)
Returns char *
Global variables none
Calling XANumberTypes
File Access.h, access.c
Description returns the name/string of the orbital with the ith type and the j shell number. Therefore the 3P orbital of aluminium can be accessed by calling XANameOfOrbitalOfType with the parameteres i=1 (for P) and j=1 (3P is after the 2P orbital with j equal to 0).

Name XANameOfOrbital
Parameter(s) (int i, orbital_array_ptr array)
Returns char *
Global variables none
Calling XANumberTypes, XAOrbitalsOfType, XANameOfOrbitalOfType
File Access.h, access.c
Description returns the name of the i orbital in the atom whose values were stored in array before. E.g. for aluminium and i=4 XANameOfOrbital returns 2P.