Class ShellPairData¶
Defined in File gshell.hpp
Class Documentation¶
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class ShellPairData¶
Stores the (shifted, for derivs) angular momenta, number of cartesians in a shell pair, and shifted centers.
Public Members
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int LA¶
Angular momentum of shellA, shifted if deriv > 0.
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int LB¶
Angular momentum of shellB, shifted if deriv > 0.
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int maxLBasis¶
Maximum angular momentum in the orbital basis.
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int ncartA¶
No. of cartesian BFs in shellA.
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int ncartB¶
No. of cartesian BFs in shellB
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double RAB2¶
Square of distance between shells A and B.
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double RABm¶
Magnitude of distance between shells A and B.
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bool A_on_ecp¶
True if Am == 0.
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bool B_on_ecp¶
True if Bm == 0.
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int LA¶