| TTXAS99 | USER FRIENDLY INTERFACE |
| TT-RCN | calculate atomic parameters |
| TT-RCG | atomic multiplet transitions |
| TTRAC99 | crystal field multiplet transitions |
| TT-BAN | charge-transfer multiplet transitions |
| TT-PLO | producing plots and/or xy-files |
| overview | all files used |
TTXAS99 consists of a small program TTPREP.
TTPREP prepares all the necessary inputfiles from the basic inputparameters and runs
TTRCG, TTRAC, TTBAN and TTPLO to create the output as xy-files.
TTPREP uses the database TTXAS.DAT, which contains the atomic parameters for most transition metals and rare earths.
| INPUT | |
|---|---|
| ttmult.inp | Input file with basic parameters |
| ttxas.dat | Datafile with atomic parameters |
| EXECUTION | |
| runtt99 | Shell script file controlling the execution of TTPREP. The programs TTRCG, TTRAC, TTBAN and TTPLO are used. |
| OUTPUT | |
| ttmult.xy | Calculated total spectrum as xy-file |
| ttmult.xym | Calculated spectrum for left polarised x-rays |
| ttmult.xyp | Calculated spectrum for right polarised x-rays |
| ttmult.xyz | Calculated spectrum for z-polarised x-rays |
| Authors |
TT-RCN consists of the computer programs RCN31 and RCN2.
RCN31 is a Hartree-Fock-type calculation of radial wave functions.
RCN2 integrates these results to produce the radial part of the matrix elements.
| INPUT | |
|---|---|
| ni2.rcn | Input file with atomic number and configurations |
| rcn2.inp | Additional inputfile for RCN2 |
| EXECUTION | |
| runrcn | Shell script file controlling the execution of respectively RCN31 and RCN2, creating the output of RCN31 as input-data for RCN2 |
| OUTPUT | |
| ni2.rcg_new | Information to be used in TT-RCG |
| ni2.rcn31_out | Errormessages and information on the various steps in the calculation. |
| ni2.rcn2_out | Information on the various steps in the calculation. |
| Authors |
TT-RCG uses the program RCG9 is a program to compute coefficient matrices for atomic symmetry, reading the atomic parameter values and computing and diagonalizing the energy matrices to obtain energy levels and eigenvectors.
Also, if desired, the angular coefficient matrices are calculated for magnetic dipole, electric dipole and/or quadrupole transitions. For these cases the oscillator strengths and transition probablilities are calculated.
| INPUT | |
|---|---|
| ni2.rcg | Input file containing the Slater integrals, spin-orbit couplings, etc. In most cases these parameters have been calculated with the RCN program. |
| cfp72,73,74 | Tables with all necessary coefficients of fractional parentage |
| EXECUTION | |
| runrcg | Shell script file controlling input and outputfiles and executing the program RCG9 |
| OUTPUT | |
| ni2.rcg_out | Information on execution and the results of the atomic multiplet calculation |
| ni2.rme_rcg | Reduced Matrix elements necessary for the TTRAC99 and TT-BAN programmes. |
| Authors |
TTRAC99 is a group-theory program, and can be used to change the symmetry of the matrices calculated with the atomic multiplet program.
| INPUT | |
|---|---|
| ni2.rac | Input file defining the point group symmetry. It contains the crystal field parameters and the exchange field |
| ni2.rme_rcg | Reduced Matrix elements necessary for the TTRAC99 and TT-BAN programmes. |
| DISK0 | Datafile containing 3j and 6j symbols for most point groups. DISK0 is linked within the C-source code of the TTRAC99 programme. |
| EXECUTION | |
| runrac | Shell script file controlling input and outputfiles and executing the program TTRAC99 |
| OUTPUT | |
| ni2.rac_out | Information on execution and the results of the crystal field multiplet calculations which can be used in the TT-PLO programme |
| ni2.rme_rac | Reduced Matrix elements necessary for the TT-BAN programme not present in crystal field multiplet calculations |
| Authors |
TT-BAN calculates various quantities taking into account the atomic Hamiltonian, crystal fields and hybridization. An assumption is that Coulomb interaction, spin-orbit coupling and crystal field act on states corresponding to an atomic configuration. The hybridization mixes different configurations.
| INPUT | |
|---|---|
| d8d9.rcg | Calculates all atomic matrix elements needed for a TT-BAN calculation |
| ni2.rme_rcg | Reduced Matrix elements calculated with TT-RCG |
| d8d9.rac | Calculates all crystal field matrix elements needed for TT-BAN calculation. |
| ni2.rme_rac | Reduced Matrix elements calculated with TTRAC99 |
| d8d9oh.ban | Includes the parameters of the Anderson impurity model. |
| EXECUTION | |
| runban | Shell script file controlling input and outputfiles and executing the program TT-BAN |
| OUTPUT | |
| d8d9oh.ban_out | The results of the charge transfer multiplet calculations which can be used in the TT-PLO programme |
TT-PLO is a program able to produce quick plots of the results of the multiplet calculations. Additionally one can make xy-files to be used in graphics programs.
| INPUT | |
|---|---|
| ni2.rcg_out | Results from an atomic multiplet calculation |
| ni2.rac_out | Results from a crystal multiplet calculation |
| d8d9.ban_out | Results from a charge transfer multiplet calculation |
| EXECUTION | |
| ni2.plo | Plotting input commands |
| OUTPUT | |
| ni2.xy | xy-file |
| ni2.ps | postscript file |
| Authors | |
| Error messages |
| shell | input | program | output |
|---|---|---|---|
| runrcn | ni2.rcn | TT-RCN | ni2.rcg_new, ni2.rcn2_out, ni2.rcn31_out |
| runrcg | ni2.rcg, cfp72, cfp73, cfp74 | TT-RCG | ni2.rme_rcg, ni2.rcg_out |
| runrac | ni2.rac, ni2.rme_rcg, disk0 | TTRAC99 | ni2.rme_rac, ni2.rac_out |
| runban | d8d9.ban, ni2.rme_rcg, ni2.rme_rac | TT-BAN | ni2.ban_out |
| runplo | ni2.rac_out, ni2.ban_out | TT-PLO | ni2.ps, ni2.xy |