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Merge pull request #35 from fmgjcoppens/fix/abs2fabs

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Fix/abs2fabs
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François Coppens 2021-05-19 15:27:43 +02:00 committed by GitHub
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10 changed files with 426 additions and 380 deletions
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125
include/SM_Helpers.hpp
View File

@ -82,48 +82,97 @@ T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
return C;
}
template <typename T> T matDet(T **A, unsigned int M) {
int det = 0, p, h, k, i, j;
T **temp = new T *[M];
for (int i = 0; i < M; i++)
temp[i] = new T[M];
if (M == 1) {
return A[0][0];
} else if (M == 2) {
det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]);
return det;
} else {
for (p = 0; p < M; p++) {
h = 0;
k = 0;
for (i = 1; i < M; i++) {
for (j = 0; j < M; j++) {
if (j == p) {
continue;
}
temp[h][k] = A[i][j];
k++;
if (k == M - 1) {
h++;
k = 0;
}
}
}
det = det + A[0][p] * pow(-1, p) * matDet(temp, M - 1);
}
return det;
}
delete[] temp;
}
// // This flat version doesn't work. Get's stuck in an infinite recursion loop.
// template <typename T> T determinant(T *A, unsigned int M) {
// std::cout << "determinant() called..." << std::endl;
// T det = 0;
// int p, h, k, i, j;
// T *temp = new T[M * M];
// if (M == 1) {
// return A[0];
// } else if (M == 2) {
// det = (A[0] * A[3] - A[1] * A[2]);
// return det;
// } else {
// for (p = 0; p < M; p++) {
// h = 0;
// k = 0;
// for (i = 1; i < M; i++) {
// for (j = 0; j < M; j++) {
// if (j == p) {
// continue;
// }
// temp[h * M + k] = A[i * M + j];
// k++;
// if (k == M - 1) {
// h++;
// k = 0;
// }
// }
// }
// det = det + A[p] * pow(-1, p) * determinant(temp, M - 1);
// }
// return det;
// }
// delete temp;
// }
// // This version also gets stuck in a recursion loop
// template <typename T> T determinant(T **A, unsigned int M) {
// int p, h, k, i, j;
// T det = 0;
// T **temp = new T *[M];
// for (int i = 0; i < M; i++) {
// temp[i] = new T[M];
// }
// if (M == 1) {
// return A[0][0];
// } else if (M == 2) {
// det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]);
// return det;
// } else {
// for (p = 0; p < M; p++) {
// h = 0;
// k = 0;
// for (i = 1; i < M; i++) {
// for (j = 0; j < M; j++) {
// if (j == p) {
// continue;
// }
// temp[h][k] = A[i][j];
// k++;
// if (k == M - 1) {
// h++;
// k = 0;
// }
// }
// }
// det = det + A[0][p] * pow(-1, p) * determinant(temp, M - 1);
// }
// return det;
// }
// delete[] temp;
// }
template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) {
for (unsigned int i = 0; i < M; i++) {
for (unsigned int j = 0; j < M; j++) {
if (i == j && fabs(A[i * M + j] - 1) > tolerance)
return false;
if (i != j && fabs(A[i * M + j]) > tolerance)
if (i == j && std::fabs(A[i * M + j] - 1) > tolerance) {
return false;
}
if (i != j && std::fabs(A[i * M + j]) > tolerance) {
return false;
}
}
}
return true;
}
template <typename T>
bool is_identity2(T *A, unsigned int M, double tolerance) {
double det = determinant(A, M);
if (det - 1 > tolerance) {
return false;
}
return true;
}
@ -133,7 +182,7 @@ template <typename T> T norm_max(T * A, unsigned int Dim) {
for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) {
T delta = A[i * Dim + j];
delta = fabs(delta);
delta = std::fabs(delta);
if (delta > res) {
res = delta;
}
@ -158,7 +207,7 @@ template <typename T> T residual_max(T * A, unsigned int Dim) {
for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) {
T delta = A[i * Dim + j] - (i == j);
delta = fabs(delta);
delta = std::fabs(delta);
if (delta > res) {
res = delta;
}

69
include/vfc_probe.h
View File

@ -5,16 +5,14 @@
* Verificarlo test report.
*/
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <stdio.h>
#include "vfc_hashmap.h"
#define VAR_NAME(var) #var // Simply returns the name of var into a string
/*
* A probe containing a double value as well as its key, which is needed when
* dumping the probes
@ -27,8 +25,6 @@ struct vfc_probe_node {
typedef struct vfc_probe_node vfc_probe_node;
/*
* The probes structure. It simply acts as a wrapper for a Verificarlo hashmap.
*/
@ -39,7 +35,6 @@ struct vfc_probes {
typedef struct vfc_probes vfc_probes;
/*
* Initialize an empty vfc_probes instance
*/
@ -51,8 +46,6 @@ vfc_probes vfc_init_probes() {
return probes;
}
/*
* Free all probes
*/
@ -73,8 +66,6 @@ void vfc_free_probes(vfc_probes * probes) {
vfc_hashmap_free(probes->map);
}
/*
* Helper function to generate the key from test and variable name
*/
@ -88,8 +79,6 @@ char * gen_probe_key(char * testName, char * varName) {
return key;
}
/*
* Helper function to detect forbidden character ',' in the keys
*/
@ -99,29 +88,22 @@ void validate_probe_key(char * str) {
for (unsigned int i = 0; i < len; i++) {
if (str[i] == ',') {
fprintf(
stderr,
fprintf(stderr,
"Error [verificarlo]: One of your probes has a ',' in its test \
or variable name (\"%s\"), which is forbidden\n",
str
);
str);
exit(1);
}
}
}
/*
* Add a new probe. If an issue with the key is detected (forbidden characters or
* a duplicate key), an error will be thrown.
* Add a new probe. If an issue with the key is detected (forbidden characters
* or a duplicate key), an error will be thrown.
*/
int vfc_put_probe(
vfc_probes * probes,
char * testName, char * varName,
double val
) {
int vfc_put_probe(vfc_probes *probes, char *testName, char *varName,
double val) {
if (probes == NULL) {
return 1;
@ -137,17 +119,14 @@ int vfc_put_probe(
// Look for a duplicate key
vfc_probe_node *oldProbe = (vfc_probe_node *)vfc_hashmap_get(
probes->map, vfc_hashmap_str_function(key)
);
probes->map, vfc_hashmap_str_function(key));
if (oldProbe != NULL) {
if (strcmp(key, oldProbe->key) == 0) {
fprintf(
stderr,
fprintf(stderr,
"Error [verificarlo]: you have a duplicate error with one of \
your probes (\"%s\"). Please make sure to use different names.\n",
key
);
key);
exit(1);
}
}
@ -157,15 +136,11 @@ int vfc_put_probe(
newProbe->key = key;
newProbe->value = val;
vfc_hashmap_insert(
probes->map, vfc_hashmap_str_function(key), newProbe
);
vfc_hashmap_insert(probes->map, vfc_hashmap_str_function(key), newProbe);
return 0;
}
/*
* Remove (free) an element from the hash table
*/
@ -184,8 +159,6 @@ int vfc_remove_probe(vfc_probes * probes, char * testName, char * varName) {
return 0;
}
/*
* Return the number of probes stored in the hashmap
*/
@ -194,8 +167,6 @@ unsigned int vfc_num_probes(vfc_probes * probes) {
return vfc_hashmap_num_items(probes->map);
}
/*
* Dump probes in a .csv file (the double values are converted to hex), then
* free it.
@ -210,10 +181,8 @@ int vfc_dump_probes(vfc_probes * probes) {
// Get export path from the VFC_PROBES_OUTPUT env variable
char *exportPath = getenv("VFC_PROBES_OUTPUT");
if (!exportPath) {
printf(
"Warning [verificarlo]: VFC_PROBES_OUTPUT is not set, probes will \
not be dumped\n"
);
printf("Warning [verificarlo]: VFC_PROBES_OUTPUT is not set, probes will \
not be dumped\n");
vfc_free_probes(probes);
return 0;
}
@ -221,12 +190,10 @@ int vfc_dump_probes(vfc_probes * probes) {
FILE *fp = fopen(exportPath, "w");
if (fp == NULL) {
fprintf(
stderr,
fprintf(stderr,
"Error [verificarlo]: impossible to open the CSV file to save your \
probes (\"%s\")\n",
exportPath
);
exportPath);
exit(1);
}
@ -238,11 +205,7 @@ int vfc_dump_probes(vfc_probes * probes) {
for (int i = 0; i < probes->map->capacity; i++) {
probe = (vfc_probe_node *)get_value_at(probes->map->items, i);
if (probe != NULL) {
fprintf(
fp, "%s,%a\n",
probe->key,
probe->value
);
fprintf(fp, "%s,%a\n", probe->key, probe->value);
}
}

4
src/SM_Helpers.cpp
View File

@ -25,10 +25,10 @@ void selectLargestDenominator(unsigned int l, unsigned int N_updates,
for (unsigned int j = lbar; j < N_updates + 1; j++) {
index = p[j];
component = Updates_index[index - 1];
breakdown = abs(1 + ylk[l][index][component]);
breakdown = std::fabs(1 + ylk[l][index][component]);
#ifdef DEBUG
std::cout << "Inside selectLargestDenominator()" << std::endl;
std::cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "]["
std::cout << "breakdown = fabs(1 + ylk[" << l << "][" << index << "]["
<< component << "]) = " << breakdown << std::endl;
std::cout << std::endl;
#endif

9
src/SM_Maponi.cpp
View File

@ -76,7 +76,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
<< "] = " << beta << std::endl;
std::cerr << std::endl;
#endif
if (fabs(beta) < threshold()) {
if (std::fabs(beta) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
}
@ -208,7 +208,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
<< "] = " << beta << std::endl;
std::cerr << std::endl;
#endif
if (fabs(beta) < threshold()) {
if (std::fabs(beta) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
for (unsigned int i = 1; i < Dim + 1; i++) {
@ -237,7 +237,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
}
}
matMul(Al, last, next, Dim); tmp = next; next = last; last = tmp;
matMul(Al, last, next, Dim);
tmp = next;
next = last;
last = tmp;
#ifdef DEBUG
showMatrix(last, Dim, "last");
#endif

31
src/SM_Standard.cpp
View File

@ -23,7 +23,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator
double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < threshold()) {
if (std::fabs(den) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
}
@ -71,7 +71,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator
double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < threshold()) {
if (std::fabs(den) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
@ -131,7 +131,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator
double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < threshold()) {
if (std::fabs(den) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
@ -173,7 +173,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
// Sherman Morrison, mix between SM3 + SM2
// Leave zero denominators for later (SM3), and when none are left then split (SM2)
// Leave zero denominators for later (SM3), and when none are left then split
// (SM2)
void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl;
@ -197,7 +198,7 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator
double den = 1 + C[Updates_index[l] - 1];
if (fabs(den) < threshold()) {
if (std::fabs(den) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
@ -237,27 +238,23 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
extern "C" {
void SM1_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
void SM1_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
double **linUpdates, unsigned int **Updates_index) {
SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
void SM2_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
void SM2_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
double **linUpdates, unsigned int **Updates_index) {
SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
void SM3_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
void SM3_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
double **linUpdates, unsigned int **Updates_index) {
SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
void SM4_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
void SM4_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
double **linUpdates, unsigned int **Updates_index) {
SM4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
}

20
tests/cMaponiA3_test_3x3_3.cpp
View File

@ -1,6 +1,6 @@
// main.cpp
#include "SM_Maponi.hpp"
#include "SM_Helpers.hpp"
#include "SM_Maponi.hpp"
int main() {
@ -10,7 +10,8 @@ int main() {
// Declare, allocate all vectors and matrices and fill them with zeros
unsigned int *Ar_index = new unsigned int[M];
double *A = new double[M * M]; // The matrix to be inverted
double *A0 = new double[M*M]; // A diagonal matrix with the digonal elements of A
double *A0 =
new double[M * M]; // A diagonal matrix with the digonal elements of A
double *Ar = new double[M * M]; // The update matrix
double *A0_inv = new double[M * M]; // The inverse
@ -24,9 +25,15 @@ int main() {
}
// Initialize A with M=3 and fill acc. to Eq. (17) from paper
A[0] = 1; A[3] = 1; A[6] = -1;
A[1] = 1; A[4] = 1; A[7] = 0;
A[2] = -1; A[5] = 0; A[8] = -1;
A[0] = 1;
A[3] = 1;
A[6] = -1;
A[1] = 1;
A[4] = 1;
A[7] = 0;
A[2] = -1;
A[5] = 0;
A[8] = -1;
showMatrix(A, M, "A");
@ -42,7 +49,8 @@ int main() {
}
}
// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
// Define pointers dim and n_updates to use in Sherman-Morrison(...) function
// call
MaponiA3(A0_inv, M, M, Ar, Ar_index);
showMatrix(A0_inv, M, "A0_inv");

39
tests/test_h5.cpp
View File

@ -1,9 +1,9 @@
#include "hdf5/serial/hdf5.h"
#include "hdf5/serial/H5Cpp.h"
#include "hdf5/serial/hdf5.h"
#include "SM_Helpers.hpp"
#include "SM_Maponi.hpp"
#include "SM_Standard.hpp"
#include "SM_Helpers.hpp"
using namespace H5;
// #define DEBUG
@ -55,7 +55,8 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) {
col = col_update_index[j];
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
u[i + j * dim] =
updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
}
}
@ -99,14 +100,27 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
double res_max = residual_max(res, dim);
double res2 = residual_frobenius2(res, dim);
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
// double det;
// double **tmp = new double *[dim];
// for (int i = 0; i < dim; i++) {
// tmp[i] = new double[dim];
// for (int j = 0; j < dim; j++) {
// tmp[i][j] = res[i * dim + j];
// }
// }
// det = determinant(tmp, dim);
// delete[] tmp;
// std::cout << "Residual = " << version << " " << cycle << " " << res_max <<
// " "
// << res2 << " " << det << std::endl;
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
<< res2 << std::endl;
#ifdef DEBUG
showMatrix(res, dim, "Result");
#endif
delete [] res, updates, u, col_update_index,
slater_matrix, slater_inverse;
delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
return ok;
}
@ -114,7 +128,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
int main(int argc, char **argv) {
if (argc != 5) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>" << std::endl;
std::cerr
<< "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>"
<< std::endl;
return 1;
}
std::string version(argv[1]);
@ -127,12 +143,9 @@ int main(int argc, char **argv) {
for (int cycle = start_cycle; cycle < stop_cycle + 1; cycle++) {
ok = test_cycle(file, cycle, version, tolerance);
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle)
<< std::endl;
}
else {
std::cerr << "failed -- cycle " << std::to_string(cycle)
<< std::endl;
std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
} else {
std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
}
}

32
tests/vfc_test_h5.cpp
View File

@ -3,17 +3,16 @@
// cycles in a CSV file, instead of accepting a start and an end cycle (which
// makes it easier to select the exact cycles we are interested in with vfc_ci).
#include <hdf5/serial/hdf5.h>
#include <hdf5/serial/H5Cpp.h>
#include <hdf5/serial/hdf5.h>
#include <vector>
#include <fstream>
#include <sstream>
#include <vector>
#include "SM_Helpers.hpp"
#include "SM_Maponi.hpp"
#include "SM_Standard.hpp"
#include "SM_Helpers.hpp"
#include "vfc_probe.h"
using namespace H5;
@ -49,7 +48,8 @@ std::vector<int> get_cycles_list(std::string path) {
return cycles_list;
}
int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes) {
int test_cycle(H5File file, int cycle, std::string version,
vfc_probes *probes) {
/* Read the data */
@ -59,7 +59,8 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
// being zero-padded. This is used when calling vfc_put_probe later on.
std::string zero_padded_group = std::to_string(cycle);
zero_padded_group = "cycle_" +
std::string(5 - zero_padded_group.length(), '0') + zero_padded_group;
std::string(5 - zero_padded_group.length(), '0') +
zero_padded_group;
try {
file.openGroup(group);
@ -72,7 +73,6 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
read_int(file, group + "/slater_matrix_dim", &dim);
read_int(file, group + "/nupdates", &nupdates);
double *slater_matrix = new double[dim * dim];
read_double(file, group + "/slater_matrix", slater_matrix);
@ -100,7 +100,8 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) {
col = col_update_index[j];
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
u[i + j * dim] =
updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
}
}
@ -139,11 +140,11 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
showMatrix(res, dim, "Result");
#endif
vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0], res_max);
vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0],
res_max);
vfc_put_probe(probes, &(zero_padded_group)[0], &("res2_" + version)[0], res2);
delete [] res, updates, u, col_update_index,
slater_matrix, slater_inverse;
delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
return ok;
}
@ -165,12 +166,9 @@ int main(int argc, char **argv) {
for (int i = 0; i < cycles_list.size(); i++) {
ok = test_cycle(file, cycles_list[i], version, &probes);
if (ok) {
std::cout << "ok -- cycle " << std::to_string(i)
<< std::endl;
}
else {
std::cerr << "failed -- cycle " << std::to_string(i)
<< std::endl;
std::cout << "ok -- cycle " << std::to_string(i) << std::endl;
} else {
std::cerr << "failed -- cycle " << std::to_string(i) << std::endl;
}
}

15
tools/restyle.sh Executable file
View File

@ -0,0 +1,15 @@
#!/usr/bin/env bash
STYLE='--style=LLVM'
FORMATER='clang-format -i'
if [[ -z $SMVARS ]]
then
echo '$SMVARS is not set. Please source '/path/to/Sherman-Morrison/smvars.sh''
exit 1
fi
for ext in c cpp h hpp
do
find $SMROOT -type f -iname "*.${ext}" -exec echo "$FORMATER $STYLE" {} \;
done