File OneCenterTwoElectronCalculator.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine -
namespace
Sparrow -
namespace
nddo -
class
OneCenterTwoElectronCalculator - #include <OneCenterTwoElectronCalculator.h>
This class implements formulas for the calculation of the one-center two-electron integrals from 14 Slater-Condon parameters and three radial parameters. The main reference is Pelikan, P; Turi Nagy L., Chemical Papers, 1974, 28, 594-598. The indexes used here are the same as in the reference minus one. In formula 17 of the reference, sqrt(12) is used instead of 12. In formula 54, R1sppd would be correct instead of R1spdd In formulas 51, 53, 56, 57, R2sppd is R2sdpp
Public Functions
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OneCenterTwoElectronCalculator() constructor
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double
getIntegral(int ind, const SlaterCondonParameters *p)¶
Public Static Functions
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static void
setIndexes() Generates the set of used indexes for the one center two electrons statically This functions defines the first time the indexes through the private method setUniqueIndexes().
The generated index array (containing all the possible orbital combination, so a 9x9x9x9 array) contains for each element the index of the corresponding integral value.
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static int
getIndex(int i, int j, int k, int l)¶
Private Static Functions
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static void
setUniqueIndexes()¶
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static void
setIndex(int i, int j, int k, int l, int *p)¶
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