atom.cix

Introduction

The atom.cix file is the most important files generated by the JASMINE component. It is an all-in-one file which contains all of the necessary information for a given atomic eigenvalues problem. It is also one of the necessary input files for the CT-HYB quantum impurity solvers (general matrix version). Once it was created, you have to copy it to a correct directory, so that the quantum impurity solvers can find it out.

Format

The atom.cix has three different file formats. They are suitable for different quantum impurity solvers. Which file format is used depends on the ictqmc parameter.

File Format A, should be compatible with the CAMELLIA component

Note

ictqmc = 0.

File Format B, should be compatible with the BEGONIA and LAVENDER components

Note

ictqmc = 1.

File Format C, should be compatible with the MANJUSHAKA and PANSY components

Note

ictqmc = 2, 3, 4, 5.

See ictqmc parameter for more details.

The file formats of the atom.cix file are a bit complex. It is unnecessary to understand its full details. If you are a maintainer or developer of the JASMINE component, please read the source codes in iqist/src/tools/jasmine/atomic_dump.f90.