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SPMCHF

A B-spline based MCHF code using matrix methods for solving eigenvalue problems for bound states [Froese Fisher, unpublished].

Charlotte Froese Fischer 2010-2021

This code is "a work-in-porgress". A this point, the effort has been to obtain convergence and maintain accuracy, the emphasis being accuracy. This is particularly evident in the calculation for Ac where the full NR method is overkill except that there are lagrange multipliers.

Further effort is needed for efficiency.

Installation

  • Go to the src/ directory, open the Makefile and, if needed, edit compiler: FC, compilation options: FC_FLAGS and the location of your Lapack and Blas installation: LAPACK_DIR (typically not necessary on modern GNU/Linux/Mac systems). Default is gfortran with the debug flag, g:
FC = gfortran
FC_FLAGS = -g
#LAPACK_DIR = -L <path_to_lapack and blas libs>
  • Run make to compile the codes, which should produce the executable spmchf in the /bin folder. Add this folder to your (bash) PATH variable if you want to.
  • To clean up the compilation, run make clean.

Tests

At this point, a number of different tests can be performed:

  • test/HF tests the basic HF cases.
  • test/He, test/He_cas, and test/He_cas2 test correlation studies for He 1S.