gasci_singles_pc_weighted Module

We draw from $p(I)|_{D_i}$ and then $p(A | I)_{A \notin D_i}$ and both probabilites come from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)_{A \notin D_i}$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t We only guarantee that $I$ is occupied.

We draw from $p(I)|_{D_i}$ and then $p(A | I)_{A \notin D_i}$ and both probabilites come from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)_{A \notin D_i}$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t We only guarantee that $I$ is occupied.

We draw from $p(I)|_{D_i}$ and then $p(A | I)_{A \notin D_i}$ and both probabilites come from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)_{A \notin D_i}$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t We only guarantee that $I$ is occupied.

We draw from $p(I)|_{D_i}$ and then $p(A | I)_{A \notin D_i}$ and both probabilites come from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)_{A \notin D_i}$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t. We guarantee that $I$ is occupied and $A$ is unoccupied. We draw from $\tilde{p}(I)|_{D_i}$ uniformly and then from $p(A | I)$. I.e. only the second electron comes from the weighting scheme given in possible_PC_singles_weighting_t We only guarantee that $I$ is occupied.

p(I | i_sg) The probability of picking particle I in the supergroup i_sg.

p(A | I, i_sg) The probability of picking the hole A after having picked particle I in the supergroup i_sg.

The weights w_{A, I, i_sg} for the excitation of I -> A. They are made independent of the determinant by various approximations: For example setting $w_{A, I, i_sg} = | h_{I, A} + \sum_{R} g_{I, A, R, R} - g_{I, R, R, A} |$ where $R$ runs over all orbitals instead of only the occupied.

The GAS specification

The Supergroup indexer. This is only a pointer because components cannot be targets otherwise. :-(

Use a lookup for the supergroup index in global_det_data.

The last element of the ilut array has some elements which are not used, if the number of spinorbitals is not a multiple of bitsize_n_int. To correctly zero them this bitmask is 1 wherever a determinant could be occupied in the last element, and 0 otherwise.

p(I | i_sg) The probability of picking particle I in the supergroup i_sg.

p(A | I, i_sg) The probability of picking the hole A after having picked particle I in the supergroup i_sg.

The weights w_{A, I, i_sg} for the excitation of I -> A. They are made independent of the determinant by various approximations: For example setting $w_{A, I, i_sg} = | h_{I, A} + \sum_{R} g_{I, A, R, R} - g_{I, R, R, A} |$ where $R$ runs over all orbitals instead of only the occupied.

The GAS specification

The Supergroup indexer. This is only a pointer because components cannot be targets otherwise. :-(

Use a lookup for the supergroup index in global_det_data.

p(I | i_sg) The probability of picking particle I in the supergroup i_sg.

p(A | I, i_sg) The probability of picking the hole A after having picked particle I in the supergroup i_sg.

The weights w_{A, I, i_sg} for the excitation of I -> A. They are made independent of the determinant by various approximations: For example setting $w_{A, I, i_sg} = | h_{I, A} + \sum_{R} g_{I, A, R, R} - g_{I, R, R, A} |$ where $R$ runs over all orbitals instead of only the occupied.

The GAS specification

The Supergroup indexer. This is only a pointer because components cannot be targets otherwise. :-(

Use a lookup for the supergroup index in global_det_data.

p(I | i_sg) The probability of picking particle I in the supergroup i_sg.

p(A | I, i_sg) The probability of picking the hole A after having picked particle I in the supergroup i_sg.

The weights w_{A, I, i_sg} for the excitation of I -> A. They are made independent of the determinant by various approximations: For example setting $w_{A, I, i_sg} = | h_{I, A} + \sum_{R} g_{I, A, R, R} - g_{I, R, R, A} |$ where $R$ runs over all orbitals instead of only the occupied.

The GAS specification

The Supergroup indexer. This is only a pointer because components cannot be targets otherwise. :-(

Use a lookup for the supergroup index in global_det_data.

Return the 2el integral $g_{I, A, J, B}$

Return the 2el integral $g_{I, A, J, B}$

Return the 2el integral $g_{I, A, J, B}$

Return the 2el integral $g_{I, A, J, B}$