From 47cc54f668b52b3bc857556fa83e4d7b6c5c1c59 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Thu, 22 Oct 2015 11:24:04 +0200 Subject: [PATCH] filter_connected_davidson sans proxy --- .gitignore | 3 +- plugins/MRCC_Utils/README.rst | 4 +- src/Determinants/README.rst | 82 ++++++++++------------------------- 3 files changed, 26 insertions(+), 63 deletions(-) diff --git a/.gitignore b/.gitignore index 1f8223f8..9d79d718 100644 --- a/.gitignore +++ b/.gitignore @@ -5,5 +5,4 @@ build.ninja .ninja_deps bin/ lib/ -config/qp_create_ninja.pickle -*/*/README.rst +config/qp_create_ninja.pickle \ No newline at end of file diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index 626a35a2..80622496 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -464,7 +464,7 @@ Documentation Dressed H with Delta_ij -`h_u_0_mrcc `_ +`h_u_0_mrcc `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -472,7 +472,7 @@ Documentation H_jj : array of -`h_u_0_mrcc_org `_ +`h_u_0_mrcc_org `_ Computes v_0 = H|u_0> .br n : number of determinants diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 64e24f00..2c2759ae 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -54,11 +54,7 @@ Documentation .. by the `update_README.py` script. -`a_operator `_ Needed for diag_H_mat_elem - - -`abs_psi_coef_max `_ Max and min values of the coefficients @@ -66,7 +62,7 @@ Documentation Max and min values of the coefficients -`ac_operator `_ +`ac_operator `_ Needed for diag_H_mat_elem @@ -157,11 +153,11 @@ Documentation of alpha and beta determinants -`davidson_converged `_ +`davidson_converged `_ True if the Davidson algorithm is converged -`davidson_criterion `_ +`davidson_criterion `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -184,7 +180,7 @@ Documentation Initial guess vectors are not necessarily orthonormal -`davidson_diag_hjj `_ +`davidson_diag_hjj `_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson @@ -213,7 +209,7 @@ Documentation Max number of Davidson sizes -`davidson_threshold `_ +`davidson_threshold `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -229,14 +225,10 @@ Documentation det_coef -`det_connections `_ +`det_connections `_ Build connection proxy between determinants -`det_inf `_ - Undocumented - - `det_num `_ det_num @@ -257,7 +249,7 @@ Documentation Diagonalization algorithm (Davidson or Lapack) -`diag_h_mat_elem `_ +`diag_h_mat_elem `_ Computes @@ -317,7 +309,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_davidson `_ +`filter_connected_davidson `_ Filters out the determinants that are not connected by H returns the array idx which contains the index of the determinants in the array key1 that interact @@ -327,27 +319,7 @@ Documentation key1 should come from psi_det_sorted_ab. -`filter_connected_davidson_shortcut `_ - Filters out the determinants that are not connected by H - returns the array idx which contains the index of the - determinants in the array key1 that interact - via the H operator with key2. - .br - idx(0) is the number of determinants that interact with key1 - key1 should come from psi_det_sorted_ab. - - -`filter_connected_davidson_warp `_ - Filters out the determinants that are not connected by H - returns the array idx which contains the index of the - determinants in the array key1 that interact - via the H operator with key2. - .br - idx(0) is the number of determinants that interact with key1 - key1 should come from psi_det_sorted_ab. - - -`filter_connected_i_h_psi0 `_ +`filter_connected_i_h_psi0 `_ returns the array idx which contains the index of the .br determinants in the array key1 that interact @@ -357,7 +329,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_i_h_psi0_sc2 `_ +`filter_connected_i_h_psi0_sc2 `_ standard filter_connected_i_H_psi but returns in addition .br the array of the index of the non connected determinants to key1 @@ -383,7 +355,7 @@ Documentation Create a wave function from all possible alpha x beta determinants -`get_double_excitation `_ +`get_double_excitation `_ Returns the two excitation operators between two doubly excited determinants and the phase @@ -395,7 +367,7 @@ Documentation Returns the excitation degree between two determinants -`get_excitation_degree_vector `_ +`get_excitation_degree_vector `_ Applies get_excitation_degree to an array of determinants @@ -411,11 +383,11 @@ Documentation Returns the index of the determinant in the ``psi_det_sorted_bit`` array -`get_mono_excitation `_ +`get_mono_excitation `_ Returns the excitation operator between two singly excited determinants and the phase -`get_occ_from_key `_ +`get_occ_from_key `_ Returns a list of occupation numbers from a bitstring @@ -449,7 +421,7 @@ Documentation Undocumented -`h_u_0 `_ +`h_u_0 `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -457,23 +429,23 @@ Documentation H_jj : array of -`i_h_j `_ +`i_h_j `_ Returns where i and j are determinants -`i_h_j_phase_out `_ +`i_h_j_phase_out `_ Returns where i and j are determinants -`i_h_j_verbose `_ +`i_h_j_verbose `_ Returns where i and j are determinants -`i_h_psi `_ +`i_h_psi `_ for the various Nstates -`i_h_psi_sc2 `_ +`i_h_psi_sc2 `_ for the various Nstate .br returns in addition @@ -487,7 +459,7 @@ Documentation to repeat the excitations -`i_h_psi_sc2_verbose `_ +`i_h_psi_sc2_verbose `_ for the various Nstate .br returns in addition @@ -501,7 +473,7 @@ Documentation to repeat the excitations -`i_h_psi_sec_ord `_ +`i_h_psi_sec_ord `_ for the various Nstates @@ -548,7 +520,7 @@ Documentation Energy of the reference bitmask used in Slater rules -`n_con_int `_ +`n_con_int `_ Number of integers to represent the connections between determinants @@ -913,10 +885,6 @@ Documentation for a given couple of hole/particle excitations i. -`sort_dets_ab `_ - Undocumented - - `sort_dets_by_3_highest_electrons `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, @@ -938,10 +906,6 @@ Documentation Weights in the state-average calculation of the density matrix -`tamiser `_ - Undocumented - - `threshold_convergence_sc2 `_ convergence of the correlation energy of SC2 iterations