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21 lines
1.0 KiB
Plaintext
21 lines
1.0 KiB
Plaintext
Libint is two things:
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1. a library of C/C++ functions for efficient evaluation of
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several kinds of two-body molecular integrals over Gaussian
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functions;
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2. the optimizing compiler that generates a Libint library.
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In molecular electronic structure theory Gaussian basis sets are
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standard because they allow efficient evaluation of matrix
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elements of operators (molecular integrals). Modern electronic
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structure programs spend considerable portion of their runtime
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computing the Coulomb two-electron integrals. While anyone can
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compute Gaussian integrals using simple formulas, the efficient
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evaluation of many-body can be (relatively) complicated.
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Libint is an open library that anyone can use to compute a
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variety of two-electron integrals, most importantly the Coulomb
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two-electron integrals and their arbitrary-order geometric
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derivatives, over Gaussians of arbitrary angular momentum.
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Among other notable features is the support for the nonstandard
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two-electron integrals that appear in explicitly correlated R12
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methods.
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