File zeroLocal2c2eIntegrals.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
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namespace
Sparrow
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namespace
nddo
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namespace
multipole
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class
ZeroLocal2c2eIntegrals
- #include <zeroLocal2c2eIntegrals.h>
Class that specifies which local two-center two-electron integrals are equal to zero in the semi-empirical approximation.
Public Static Functions
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static bool
isZero
(GeneralTypes::twoElIntegral_t t1, GeneralTypes::twoElIntegral_t t2) Returns whether the two two electron integral types have as result 0 because of the NDDO approximation.
- Return
true if the integral <t1|1/r|t2> is zero due to the NDDO approximation.
- Parameters
t1
: first two electron integral type.t2
: second two electron integral type.
Private Types
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using
Array
= std::array<std::array<bool, numberTwoElectronIntegrals>, numberTwoElectronIntegrals>¶
Private Static Functions
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static void
setElementToNonZero
(Array &array, GeneralTypes::twoElIntegral_t t1, GeneralTypes::twoElIntegral_t t2)¶
Private Static Attributes
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constexpr int
numberTwoElectronIntegrals
= 40¶
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static bool
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class
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namespace
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namespace
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namespace