Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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zeroLocal2c2eIntegrals.h
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1 
8 #ifndef SPARROW_ZEROLOCAL2C2EINTEGRALS_H
9 #define SPARROW_ZEROLOCAL2C2EINTEGRALS_H
10 
11 #include "multipoleTypes.h"
12 #include <array>
13 
14 namespace Scine {
15 namespace Sparrow {
16 
17 namespace nddo {
18 
19 namespace multipole {
20 
25 class ZeroLocal2c2eIntegrals {
26  public:
33  static bool isZero(GeneralTypes::twoElIntegral_t t1, GeneralTypes::twoElIntegral_t t2);
34 
35  private:
36  constexpr static int numberTwoElectronIntegrals = 40;
37  using Array = std::array<std::array<bool, numberTwoElectronIntegrals>, numberTwoElectronIntegrals>;
38 
39  static Array getArrayForZeroIntegrals();
40  static void setElementToNonZero(Array& array, GeneralTypes::twoElIntegral_t t1, GeneralTypes::twoElIntegral_t t2);
41 };
42 
43 } // namespace multipole
44 
45 } // namespace nddo
46 
47 } // namespace Sparrow
48 } // namespace Scine
49 #endif // SPARROW_ZEROLOCAL2C2EINTEGRALS_H
Scine::Sparrow::nddo::multipole::ZeroLocal2c2eIntegrals
Class that specifies which local two-center two-electron integrals are equal to zero in the semi-empi...
Definition: zeroLocal2c2eIntegrals.h:25
Scine::Sparrow::nddo::multipole::ZeroLocal2c2eIntegrals::isZero
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 approximatio...
Definition: zeroLocal2c2eIntegrals.cpp:18