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High-precision calculations for one- and two-valence atomic systems
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Options for the matrix_elements() list driver.
The two frequency choices are independent and have no default: see Frequency. The operator frequency usually matters most; the RPA frequency dependence is often very small, so fixed is usually adequate there.
#include <MatrixElements.hpp>
Public Member Functions | |
| MEoptions (Frequency t_operator_omega, Frequency t_rpa_omega) | |
| The frequency choices must be made explicitly; there is no default. | |
Public Attributes | |
| Frequency | operator_omega |
| Frequency of the operator itself; see Frequency. | |
| Frequency | rpa_omega |
| Frequency the RPA is solved at; see Frequency. | |
| bool | diagonal {true} |
| Calculate diagonal matrix elements (only for even-parity operators) | |
| bool | off_diagonal {true} |
| Calculate off-diagonal matrix elements. | |
| bool | calculate_both {false} |
| Calculate both <a||h||b> and <b||h||a> | |
| DiracOperator::MatrixElementType | type |
| Form of matrix element: Reduced, Stretched, or HFConstant. | |
| int | rpa_iterations {128} |
| Maximum RPA iterations (1 corresponds to first-order RPA) | |
| bool | print {true} |
| Print RPA solve progress. | |
The frequency choices must be made explicitly; there is no default.
| Frequency Amplitudes::MEoptions::operator_omega |
Frequency of the operator itself; see Frequency.
| Frequency Amplitudes::MEoptions::rpa_omega |
Frequency the RPA is solved at; see Frequency.
| bool Amplitudes::MEoptions::diagonal {true} |
Calculate diagonal matrix elements (only for even-parity operators)
| bool Amplitudes::MEoptions::off_diagonal {true} |
Calculate off-diagonal matrix elements.
| bool Amplitudes::MEoptions::calculate_both {false} |
Calculate both <a||h||b> and <b||h||a>
| DiracOperator::MatrixElementType Amplitudes::MEoptions::type |
Form of matrix element: Reduced, Stretched, or HFConstant.
| int Amplitudes::MEoptions::rpa_iterations {128} |
Maximum RPA iterations (1 corresponds to first-order RPA)
| bool Amplitudes::MEoptions::print {true} |
Print RPA solve progress.