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https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-12-25 05:43:54 +01:00
- Added a small 3x3 example that will always become singular regardles the order of the applied updates. This example is added to test Maponi A3 augmented with Slagel-splitting.
- Slagel-splitting in Maponi A3 is now working. A thourough analysis on the QMC=Chem datasets still has te be done. - Acceptance tollerance in 'test_h5' on the residuals can be set at runtime now.
This commit is contained in:
François Coppens
Francois Coppens
parent
e3815267fb
commit
3ee4d3b56d
@ -1,5 +1,5 @@
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#START_PACKET
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#CYCLE_ID: 13
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#CYCLE_ID: 1
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#SLATER_MATRIX_DIM: 21
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#NUPDATES: 3
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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@ -513,7 +513,7 @@
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#END_PACKET
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#START_PACKET
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#CYCLE_ID: 8169
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#CYCLE_ID: 2
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#SLATER_MATRIX_DIM: 4
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#NUPDATES: 2
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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@ -544,3 +544,31 @@
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#COL_UPDATE_COMP_(03): 0.000000000000000E+00
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#COL_UPDATE_COMP_(04): -1.000000000000000E+00
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#END_PACKET
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#START_PACKET
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#CYCLE_ID: 3
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#SLATER_MATRIX_DIM: 3
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#NUPDATES: 3
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(01,01) 1.000000000000000E+00 1.000000000000000E+00
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(01,02) 0.000000000000000E+00 0.000000000000000E+00
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(01,03) 0.000000000000000E+00 0.000000000000000E+00
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(02,01) 0.000000000000000E+00 0.000000000000000E+00
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(02,02) 1.000000000000000E+00 1.000000000000000E+00
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(02,03) 0.000000000000000E+00 0.000000000000000E+00
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(03,01) 0.000000000000000E+00 0.000000000000000E+00
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(03,02) 0.000000000000000E+00 0.000000000000000E+00
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(03,03) -1.000000000000000E+00 -1.000000000000000E+00
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#COL_UPDATE_INDEX: 1
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#COL_UPDATE_COMP_(01): 1.000000000000000E+00
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#COL_UPDATE_COMP_(02): 1.000000000000000E+00
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#COL_UPDATE_COMP_(03): -1.000000000000000E+00
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#COL_UPDATE_INDEX: 2
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#COL_UPDATE_COMP_(01): 1.000000000000000E+00
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#COL_UPDATE_COMP_(02): 1.000000000000000E+00
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#COL_UPDATE_COMP_(03): 0.000000000000000E+00
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#COL_UPDATE_INDEX: 3
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#COL_UPDATE_COMP_(01): 1.000000000000000E+00
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#COL_UPDATE_COMP_(02): 0.000000000000000E+00
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#COL_UPDATE_COMP_(03): -1.000000000000000E+00
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#END_PACKET
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Binary file not shown.
@ -4,14 +4,14 @@
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#include "SM_MaponiA3S.hpp"
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#include "SM_Helpers.hpp"
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#define DEBUG
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// #define DEBUG
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void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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/*
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DECLARE AND INITIALISE ARRAYS
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*/
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showVector(Updates_index, Dim, "Updates_index");
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unsigned int k, l, i, j, component;
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unsigned int *p = new unsigned int[N_updates + 1]{0};
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double alpha, beta;
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@ -40,13 +40,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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/*
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START ALGORITHM
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*/
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showMatrix(Slater_inv, Dim, "S^{-1}");
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// Calculate the {y_{0,k}}
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// Calculate the y_{0,k} = S_0^{-1} u_k
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for (k = 1; k < N_updates + 1; k++) {
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#ifdef DEBUG
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std::cout << "Compute y0k: " << std::endl;
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std::cout << "ylk[0][" << k << "][:]";
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std::cout << std::endl;
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std::cerr << "Compute y0k: " << std::endl;
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std::cerr << "ylk[0][" << k << "][:]";
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std::cerr << std::endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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@ -55,15 +56,15 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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}
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#ifdef DEBUG
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showVector(ylk[0][k], Dim, "");
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showVector(ylk[0][k], Dim+1, "");
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#endif
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}
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// Calculate the {y_{l,k}} from the {y_{0,k}}
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for (l = 0; l < N_updates; l++) {
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#ifdef DEBUG
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std::cout << "In outer compute-ylk-loop: l = " << l << std::endl;
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std::cout << std::endl;
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std::cerr << "In outer compute-ylk-loop: l = " << l << std::endl;
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std::cerr << std::endl;
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#endif
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// For given l select intermediate update with largest break-down val
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@ -73,35 +74,44 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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component = Updates_index[p[l + 1] - 1];
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beta = 1 + ylk[l][p[l + 1]][component];
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#ifdef DEBUG
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std::cout << "p[l+1] = " << p[l + 1] << std::endl;
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std::cout << "component = " << component << std::endl;
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std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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std::cerr << "p[l+1] = " << p[l + 1] << std::endl;
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std::cerr << "component = " << component << std::endl;
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std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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<< "] = " << beta << std::endl;
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std::cout << std::endl;
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std::cerr << std::endl;
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#endif
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if (fabs(beta) < threshold()) {
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std::cerr << "Breakdown condition triggered at " << component
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#ifdef DEBUG
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std::cerr << "Breakdown condition triggered at l = " << l << " and component "<< component
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<< std::endl;
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for (unsigned int i = 0; i < Dim; i++) {
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later_updates[later * Dim + i] = Updates[l * Dim + i] * 0.5;
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#endif
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for (unsigned int i = 1; i < Dim + 1; i++) {
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std::cout << "Let's split..." << std::endl;
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ylk[l][p[l + 1]][i] *= 0.5;
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// later_updates[later * Dim + i - 1] = ylk[l][p[l + 1]][i]; // Updates[l * Dim + i] * 0.5;
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later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5;
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}
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later_index[later] = Updates_index[p[l + 1]];
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later_index[later] = Updates_index[p[l + 1] - 1];
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std::cout << "Later = " << later << std::endl;
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later++;
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std::cout << "Later = " << later << std::endl;
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beta = 1 + ylk[l][p[l + 1]][component];
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std::cout << "New beta is: " << beta << std::endl;
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}
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double ibeta = 1.0 / beta;
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showVector(ylk[l][p[l + 1]], Dim+1, "");
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showVector(later_updates+(Dim*0), Dim, "later_updateds");
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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std::cout << "Compute intermediate update to Slater_inv" << std::endl;
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std::cout << "component = " << component << std::endl;
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std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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std::cerr << "Compute intermediate update to Slater_inv" << std::endl;
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std::cerr << "component = " << component << std::endl;
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std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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<< "]" << std::endl;
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std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
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std::cerr << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
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<< std::endl;
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std::cout << std::endl;
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std::cerr << std::endl;
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#endif
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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@ -118,13 +128,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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for (k = l + 2; k < N_updates + 1; k++) {
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alpha = ylk[l][p[k]][component] * ibeta;
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#ifdef DEBUG
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std::cout << "Inside k-loop: k = " << k << std::endl;
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std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
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std::cout << std::endl;
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std::cerr << "Inside k-loop: k = " << k << std::endl;
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std::cerr << "ylk[" << l + 1 << "][" << p[k] << "][:]";
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std::cerr << std::endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
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}
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showVector(ylk[l + 1][p[k]], Dim+1, "");
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}
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}
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memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
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@ -142,7 +153,8 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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delete[] Al, next, p, ylk;
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if (later > 0) {
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std::cout << "Entering recursive loop with " << l << " updates" << std::endl;
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std::cerr << "Entering recursive loop with " << later << " updates" << std::endl;
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std::cout << later_index[0] << std::endl;
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MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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@ -162,7 +162,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// If all the updates have failed, exit early with an error
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if (later == N_updates) {
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std::cerr << "SM3 cannot invert this matrix" << std::endl;
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std::cerr << "SM3 cannot invert matrix." << std::endl;
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showMatrix(Slater_inv, Dim, "Slater_inverse");
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return;
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}
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// If some have failed, make a recursive call
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@ -12,6 +12,7 @@ ALGO=$1
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START=$2
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STOP=$3
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BLOCKSIZE=329
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TOLERANCE=1e-3
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BLOCKS=$((STOP / BLOCKSIZE))
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LEFT=$((STOP % BLOCKSIZE))
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@ -25,17 +26,17 @@ then
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do
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BSTART=$(((i-1)*BLOCKSIZE+1))
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BSTOP=$((i*BLOCKSIZE-1))
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$TEST $ALGO $BSTART $BSTOP
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$TEST $ALGO $BSTART $BSTOP $TOLERANCE
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LAST=$i
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done
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LSTART=$((LAST*BLOCKSIZE+1))
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LSTOP=$((LSTART+LEFT-1))
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$TEST $ALGO $LSTART $LSTOP
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$TEST $ALGO $LSTART $LSTOP $TOLERANCE
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else
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for ((i=1; i<=$BLOCKS; i++))
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do
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BSTART=$(((i-1)*BLOCKSIZE+1))
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BSTOP=$((i*BLOCKSIZE-1))
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$TEST $ALGO $BSTART $BSTOP
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$TEST $ALGO $BSTART $BSTOP $TOLERANCE
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done
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fi
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@ -7,7 +7,7 @@
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#include "SM_Helpers.hpp"
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using namespace H5;
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// #define DEBUG
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#define DEBUG
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const H5std_string FILE_NAME( "dataset.hdf5" );
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@ -46,7 +46,7 @@ void read_double(H5File file, std::string key, double * data) {
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ds.close();
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}
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int test_cycle(H5File file, int cycle, std::string version) {
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int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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/* Read the data */
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@ -71,10 +71,6 @@ int test_cycle(H5File file, int cycle, std::string version) {
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double * u = new double[nupdates*dim];
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/* Test */
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "OLD Slater");
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#endif
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#ifdef DEBUG
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showMatrix(slater_inverse, dim, "OLD Inverse");
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#endif
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@ -88,6 +84,16 @@ int test_cycle(H5File file, int cycle, std::string version) {
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}
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}
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#ifdef DEBUG
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showMatrix(slater_matrix, dim, "OLD Slater");
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#endif
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#ifdef DEBUG
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showMatrix(u, dim, "Updates");
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#endif
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if (version == "maponia3") {
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MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
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} else if (version == "maponia3s") {
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@ -113,7 +119,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
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double * res = new double[dim*dim] {0};
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matMul(slater_matrix, slater_inverse, res, dim);
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bool ok = is_identity(res, dim, 1e-3);
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bool ok = is_identity(res, dim, tolerance);
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double res_max = residual_max(res, dim);
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double res2 = residual2(res, dim);
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@ -130,19 +136,20 @@ int test_cycle(H5File file, int cycle, std::string version) {
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}
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int main(int argc, char **argv) {
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if (argc != 4) {
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if (argc != 5) {
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std::cerr << "Execute from within 'datasets/'" << std::endl;
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std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle>" << std::endl;
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std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>" << std::endl;
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return 1;
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}
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std::string version(argv[1]);
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int start_cycle = std::stoi(argv[2]);
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int stop_cycle = std::stoi(argv[3]);
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double tolerance = std::stod(argv[4]);
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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bool ok;
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for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) {
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ok = test_cycle(file, cycle, version);
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ok = test_cycle(file, cycle, version, tolerance);
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if (ok) {
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std::cerr << "ok -- cycle " << std::to_string(cycle)
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<< std::endl;
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