jagot / bsr

BSR: B-spline atomic R-matrix codes

BSR is a general program to calculate atomic continuum processes using the B-spline R-matrix method, including electron-atom and electron-ion scattering, and radiative processes such as bound-bound transitions, photoionization and polarizabilities. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme by including terms of the Breit-Pauli Hamiltonian.

The present version is the deep recomposition of the original version published in

  >  Computer Physics Communications 174 (2006) 273–356

Numerous new features and extansions are added, see doc folder in this repository and the references:

• Atomic structure calculations using MCHF and BSR

  Oleg Zatsarinny and Charlotte Froese Fischer Computer Physics Communications 180 (2009) 2041–2065

• The B-spline R-matrix method for atomic processes: application to atomic structure, electron collisions and photoionization

  Oleg Zatsarinny and Klaus Bartschat J. Phys. B: At. Mol. Opt. Phys. 46 (2013) 112001

DBSR - Dirac-based fully-relativistic B-spline atomic R-matrix codes

DBSR is a general program to calculate atomic continuum processes using the B-spline R-matrix method, including electron-atom and electron-ion scattering, and radiative processes such as bound-bound transitions, photoionization and polarizabilities. The calculations are performed in jj-coupling scheme using the Dirac-Coulomb-Breit Hamiltonian.

Build instructions

Building BSR requires

• CMake (at least version 3.13)
• A working Fortran compiler (tested with gfortran 9.3)
• A BLAS/LAPACK installation
• Optionally, a MPI implementation (tested with OpenMPI). If found, MPI versions of some of the codes are also built.

When these requirements are fulfilled, building BSR is very easy. Create a build/ subdirectory, and compile from there:

/path/to/bsr $ mkdir build && cd build

/path/to/bsr/build $ FC=gfortran cmake ../src/
-- The C compiler identification is AppleClang 11.0.0.11000033
-- The CXX compiler identification is AppleClang 11.0.0.11000033
...

/path/to/bsr/build $ make

(Multithreaded build with make -jN does not work with Fortran modules interdependencies).

All executables can then be found under build/bin/.