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| real_function_3d | madness::guessfactory::apply_polynomial_exop (real_function_3d &f, const std::string &exop_input, coord_3d center, const bool &fence) |
| | convenience wrapper More...
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| vector_real_function_3d | madness::guessfactory::apply_polynomial_exop (vector_real_function_3d &vf, const std::string &exop_input, std::vector< coord_3d > centers, const bool &fence) |
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| coord_3d | madness::guessfactory::compute_centroid (const real_function_3d &f) |
| | compute the centroid of a function i.e. c[xi]=<f|xi|f>/<f|f> i.e. position expectation value More...
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| template std::vector< coord_3d > | madness::guessfactory::compute_centroids (const std::vector< Function< double, 3 > > &vf) |
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| template std::vector< coord_3d > | madness::guessfactory::compute_centroids (const std::vector< Function< double_complex, 3 > > &vf) |
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| template<typename T , std::size_t NDIM> |
| std::vector< coord_3d > | madness::guessfactory::compute_centroids (const std::vector< Function< T, NDIM > > &vf) |
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| std::vector< std::string > | madness::guessfactory::make_auto_polynom_strings (const size_t order) |
| | Makes an automated excitation operator string for the excitation operators needed to create virtuals from the reference orbitals. More...
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| std::vector< std::string > | madness::guessfactory::make_predefined_exop_strings (const std::string what) |
| | Makes an excitation operator string based on predefined keywords. More...
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