fb16dfecae
Commit b7f05445c0 has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
11 lines
548 B
Plaintext
11 lines
548 B
Plaintext
PyBerny is an optimizer of molecular geometries with respect to the total
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energy, using nuclear gradient information.
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In each step, it takes energy and Cartesian gradients as an input, and returns
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a new equilibrium structure estimate.
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The package implements a single optimization algorithm, which is an amalgam of
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several techniques, comprising the quasi-Newton method, redundant internal
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coordinates, an iterative Hessian approximation, a trust region scheme, and
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linear search. The algorithm is described in more detailed in the documentation.
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