Struct SumTerm¶
Defined in File generate.hpp
Struct Documentation¶
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struct libecpint::SumTerm¶
Stores details of terms in ECP integral expansion.
Public Functions
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inline bool operator<(const SumTerm &s) const¶
orders SumTerm’s by mu, then by radial indices, then by angular integral value
- Parameters
s – - term to compare with
- Returns
true if this term is less than the given term
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inline bool operator<=(const SumTerm &s) const¶
- Returns
true if this term is less than or equal to the given term
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inline int ca_index() const¶
- Returns
the compressed index of CA
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inline int cb_index() const¶
- Returns
the compressed index of CB
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inline std::string to_string(bool full = true)¶
Converts term to string with compressed indices.
Public Members
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double ang¶
Value of product of angular integrals.
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int na¶
Index of cartesian function on shellA, in alpha order.
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int nb¶
Index of cartesian function on shellB, in alpha order.
Friends
- friend friend std::ostream & operator<< (std::ostream &os, const SumTerm &s)
Prints out a SumTerm without compressing the indices - currently preferred.
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inline bool operator<(const SumTerm &s) const¶