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Provides roots and weights for Rys-like quadrature in Slater/Yukawa integral evaluation
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qsimulate-open/libslater
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This program compiles 2D interpolation routines for Slater and Yukawa integral evaluation. * T. Shiozaki, Chemical Physics Letters 479, 160 (2009) at http://dx.doi.org/10.1016/j.cplett.2009.07.108 * T. Shiozaki, Journal of Unsolved Question 1, 1 (2011) at http://junq.info/?p=348 To install, please follow the standard procedure: glibtoolize (or libtoolize) aclocal autoheader autoconf automake -a mkdir obj cd obj ../configure make You need to have a path to BLAS, GMP, and MPFR libraries. In addition, INCLUDE path to the boost library is needed. They can be passed to configure by, e.g., ../configure LDFLAGS=... By running SlaterGen, you will generate source files. They could be copied to ./lib to build a library. The interface to the function is written in prefix/include/srootlist.h The current set-up is a little conservative (i.e., less efficient). If you pursue performance, it is better to find the best settings by changing NGRID or quadrature box defintion. Please ask questions at [email protected]
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Provides roots and weights for Rys-like quadrature in Slater/Yukawa integral evaluation
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