File STO_nG.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 This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
STO_nG - #include <STO_nG.h>
The class STO_nG delivers the coefficients of a STO-nG expansion for a given STO. Expansion coefficients reference: 1s-5g: Robert F. Stewart, Small Gaussian Expansions of Slater‐Type Orbitals, J. Chem. Phys. 52, 431 (1970). >= 6s: Prof. Dr. Jürg Hutter.
Public Types
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using
parameterPair= std::pair<double, double>¶
Public Static Functions
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static std::vector<parameterPair>
get(unsigned int N, unsigned int n, unsigned int l, double exponent = 1.0)¶
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static GTOExpansion
getGTOExpansion(unsigned int N, unsigned int n, unsigned int l, double exponent = 1.0)¶
Private Static Functions
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static void
getValues(std::array<double, 6> &a, std::array<double, 6> &c, int N, int n, int l)¶
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static void
sto1s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto2s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto2p(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto3s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto3p(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto3d(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto4s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto4p(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto4d(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto4f(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto5s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto5p(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto5d(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto5f(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto5g(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto6s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto6p(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto6d(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto6f(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto6g(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto6h(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7s(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7p(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7d(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7f(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7g(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7h(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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static void
sto7i(std::array<double, 6> &a, std::array<double, 6> &c, int N)¶
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using
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class
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namespace