- 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 2021-05-05 11:51:22 +02:00 committed by Francois Coppens
parent e3815267fb
commit 3ee4d3b56d
6 changed files with 92 additions and 43 deletions

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@ -1,5 +1,5 @@
#START_PACKET
#CYCLE_ID: 13
#CYCLE_ID: 1
#SLATER_MATRIX_DIM: 21
#NUPDATES: 3
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
@ -513,7 +513,7 @@
#END_PACKET
#START_PACKET
#CYCLE_ID: 8169
#CYCLE_ID: 2
#SLATER_MATRIX_DIM: 4
#NUPDATES: 2
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
@ -544,3 +544,31 @@
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): -1.000000000000000E+00
#END_PACKET
#START_PACKET
#CYCLE_ID: 3
#SLATER_MATRIX_DIM: 3
#NUPDATES: 3
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
(01,01) 1.000000000000000E+00 1.000000000000000E+00
(01,02) 0.000000000000000E+00 0.000000000000000E+00
(01,03) 0.000000000000000E+00 0.000000000000000E+00
(02,01) 0.000000000000000E+00 0.000000000000000E+00
(02,02) 1.000000000000000E+00 1.000000000000000E+00
(02,03) 0.000000000000000E+00 0.000000000000000E+00
(03,01) 0.000000000000000E+00 0.000000000000000E+00
(03,02) 0.000000000000000E+00 0.000000000000000E+00
(03,03) -1.000000000000000E+00 -1.000000000000000E+00
#COL_UPDATE_INDEX: 1
#COL_UPDATE_COMP_(01): 1.000000000000000E+00
#COL_UPDATE_COMP_(02): 1.000000000000000E+00
#COL_UPDATE_COMP_(03): -1.000000000000000E+00
#COL_UPDATE_INDEX: 2
#COL_UPDATE_COMP_(01): 1.000000000000000E+00
#COL_UPDATE_COMP_(02): 1.000000000000000E+00
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_INDEX: 3
#COL_UPDATE_COMP_(01): 1.000000000000000E+00
#COL_UPDATE_COMP_(02): 0.000000000000000E+00
#COL_UPDATE_COMP_(03): -1.000000000000000E+00
#END_PACKET

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@ -4,14 +4,14 @@
#include "SM_MaponiA3S.hpp"
#include "SM_Helpers.hpp"
#define DEBUG
// #define DEBUG
void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
/*
DECLARE AND INITIALISE ARRAYS
*/
showVector(Updates_index, Dim, "Updates_index");
unsigned int k, l, i, j, component;
unsigned int *p = new unsigned int[N_updates + 1]{0};
double alpha, beta;
@ -40,13 +40,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
/*
START ALGORITHM
*/
showMatrix(Slater_inv, Dim, "S^{-1}");
// Calculate the {y_{0,k}}
// Calculate the y_{0,k} = S_0^{-1} u_k
for (k = 1; k < N_updates + 1; k++) {
#ifdef DEBUG
std::cout << "Compute y0k: " << std::endl;
std::cout << "ylk[0][" << k << "][:]";
std::cout << std::endl;
std::cerr << "Compute y0k: " << std::endl;
std::cerr << "ylk[0][" << k << "][:]";
std::cerr << std::endl;
#endif
for (i = 1; i < Dim + 1; i++) {
for (j = 1; j < Dim + 1; j++) {
@ -55,15 +56,15 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
}
#ifdef DEBUG
showVector(ylk[0][k], Dim, "");
showVector(ylk[0][k], Dim+1, "");
#endif
}
// Calculate the {y_{l,k}} from the {y_{0,k}}
for (l = 0; l < N_updates; l++) {
#ifdef DEBUG
std::cout << "In outer compute-ylk-loop: l = " << l << std::endl;
std::cout << std::endl;
std::cerr << "In outer compute-ylk-loop: l = " << l << std::endl;
std::cerr << std::endl;
#endif
// For given l select intermediate update with largest break-down val
@ -73,35 +74,44 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
component = Updates_index[p[l + 1] - 1];
beta = 1 + ylk[l][p[l + 1]][component];
#ifdef DEBUG
std::cout << "p[l+1] = " << p[l + 1] << std::endl;
std::cout << "component = " << component << std::endl;
std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
std::cerr << "p[l+1] = " << p[l + 1] << std::endl;
std::cerr << "component = " << component << std::endl;
std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
<< "] = " << beta << std::endl;
std::cout << std::endl;
std::cerr << std::endl;
#endif
if (fabs(beta) < threshold()) {
std::cerr << "Breakdown condition triggered at " << component
#ifdef DEBUG
std::cerr << "Breakdown condition triggered at l = " << l << " and component "<< component
<< std::endl;
for (unsigned int i = 0; i < Dim; i++) {
later_updates[later * Dim + i] = Updates[l * Dim + i] * 0.5;
#endif
for (unsigned int i = 1; i < Dim + 1; i++) {
std::cout << "Let's split..." << std::endl;
ylk[l][p[l + 1]][i] *= 0.5;
// later_updates[later * Dim + i - 1] = ylk[l][p[l + 1]][i]; // Updates[l * Dim + i] * 0.5;
later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5;
}
later_index[later] = Updates_index[p[l + 1]];
later_index[later] = Updates_index[p[l + 1] - 1];
std::cout << "Later = " << later << std::endl;
later++;
std::cout << "Later = " << later << std::endl;
beta = 1 + ylk[l][p[l + 1]][component];
std::cout << "New beta is: " << beta << std::endl;
}
double ibeta = 1.0 / beta;
showVector(ylk[l][p[l + 1]], Dim+1, "");
showVector(later_updates+(Dim*0), Dim, "later_updateds");
// Compute intermediate update to Slater_inv
#ifdef DEBUG
std::cout << "Compute intermediate update to Slater_inv" << std::endl;
std::cout << "component = " << component << std::endl;
std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
std::cerr << "Compute intermediate update to Slater_inv" << std::endl;
std::cerr << "component = " << component << std::endl;
std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
<< "]" << std::endl;
std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
std::cerr << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
<< std::endl;
std::cout << std::endl;
std::cerr << std::endl;
#endif
for (i = 0; i < Dim; i++) {
for (j = 0; j < Dim; j++) {
@ -118,13 +128,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
for (k = l + 2; k < N_updates + 1; k++) {
alpha = ylk[l][p[k]][component] * ibeta;
#ifdef DEBUG
std::cout << "Inside k-loop: k = " << k << std::endl;
std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
std::cout << std::endl;
std::cerr << "Inside k-loop: k = " << k << std::endl;
std::cerr << "ylk[" << l + 1 << "][" << p[k] << "][:]";
std::cerr << std::endl;
#endif
for (i = 1; i < Dim + 1; i++) {
ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
}
showVector(ylk[l + 1][p[k]], Dim+1, "");
}
}
memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
@ -142,7 +153,8 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
delete[] Al, next, p, ylk;
if (later > 0) {
std::cout << "Entering recursive loop with " << l << " updates" << std::endl;
std::cerr << "Entering recursive loop with " << later << " updates" << std::endl;
std::cout << later_index[0] << std::endl;
MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
}
}

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@ -162,7 +162,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// If all the updates have failed, exit early with an error
if (later == N_updates) {
std::cerr << "SM3 cannot invert this matrix" << std::endl;
std::cerr << "SM3 cannot invert matrix." << std::endl;
showMatrix(Slater_inv, Dim, "Slater_inverse");
return;
}
// If some have failed, make a recursive call

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@ -12,6 +12,7 @@ ALGO=$1
START=$2
STOP=$3
BLOCKSIZE=329
TOLERANCE=1e-3
BLOCKS=$((STOP / BLOCKSIZE))
LEFT=$((STOP % BLOCKSIZE))
@ -25,17 +26,17 @@ then
do
BSTART=$(((i-1)*BLOCKSIZE+1))
BSTOP=$((i*BLOCKSIZE-1))
$TEST $ALGO $BSTART $BSTOP
$TEST $ALGO $BSTART $BSTOP $TOLERANCE
LAST=$i
done
LSTART=$((LAST*BLOCKSIZE+1))
LSTOP=$((LSTART+LEFT-1))
$TEST $ALGO $LSTART $LSTOP
$TEST $ALGO $LSTART $LSTOP $TOLERANCE
else
for ((i=1; i<=$BLOCKS; i++))
do
BSTART=$(((i-1)*BLOCKSIZE+1))
BSTOP=$((i*BLOCKSIZE-1))
$TEST $ALGO $BSTART $BSTOP
$TEST $ALGO $BSTART $BSTOP $TOLERANCE
done
fi

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@ -7,7 +7,7 @@
#include "SM_Helpers.hpp"
using namespace H5;
// #define DEBUG
#define DEBUG
const H5std_string FILE_NAME( "dataset.hdf5" );
@ -46,7 +46,7 @@ void read_double(H5File file, std::string key, double * data) {
ds.close();
}
int test_cycle(H5File file, int cycle, std::string version) {
int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
/* Read the data */
@ -71,10 +71,6 @@ int test_cycle(H5File file, int cycle, std::string version) {
double * u = new double[nupdates*dim];
/* Test */
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
#endif
#ifdef DEBUG
showMatrix(slater_inverse, dim, "OLD Inverse");
#endif
@ -88,6 +84,16 @@ int test_cycle(H5File file, int cycle, std::string version) {
}
}
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
#endif
#ifdef DEBUG
showMatrix(u, dim, "Updates");
#endif
if (version == "maponia3") {
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
} else if (version == "maponia3s") {
@ -113,7 +119,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
double * res = new double[dim*dim] {0};
matMul(slater_matrix, slater_inverse, res, dim);
bool ok = is_identity(res, dim, 1e-3);
bool ok = is_identity(res, dim, tolerance);
double res_max = residual_max(res, dim);
double res2 = residual2(res, dim);
@ -130,19 +136,20 @@ int test_cycle(H5File file, int cycle, std::string version) {
}
int main(int argc, char **argv) {
if (argc != 4) {
if (argc != 5) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle>" << std::endl;
std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>" << std::endl;
return 1;
}
std::string version(argv[1]);
int start_cycle = std::stoi(argv[2]);
int stop_cycle = std::stoi(argv[3]);
double tolerance = std::stod(argv[4]);
H5File file(FILE_NAME, H5F_ACC_RDONLY);
bool ok;
for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) {
ok = test_cycle(file, cycle, version);
ok = test_cycle(file, cycle, version, tolerance);
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle)
<< std::endl;