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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
commit ab661ad785
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10 changed files with 426 additions and 380 deletions
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159
include/SM_Helpers.hpp
View File

@ -81,59 +81,108 @@ T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
} }
return C; return C;
} }
// // 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;
// }
template <typename T> T matDet(T **A, unsigned int M) { // // This version also gets stuck in a recursion loop
int det = 0, p, h, k, i, j; // template <typename T> T determinant(T **A, unsigned int M) {
T **temp = new T *[M]; // int p, h, k, i, j;
for (int i = 0; i < M; i++) // T det = 0;
temp[i] = new T[M]; // T **temp = new T *[M];
if (M == 1) { // for (int i = 0; i < M; i++) {
return A[0][0]; // temp[i] = new T[M];
} else if (M == 2) { // }
det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]); // if (M == 1) {
return det; // return A[0][0];
} else { // } else if (M == 2) {
for (p = 0; p < M; p++) { // det = (A[0][0] * A[1][1] - A[0][1] * A[1][0]);
h = 0; // return det;
k = 0; // } else {
for (i = 1; i < M; i++) { // for (p = 0; p < M; p++) {
for (j = 0; j < M; j++) { // h = 0;
if (j == p) { // k = 0;
continue; // for (i = 1; i < M; i++) {
} // for (j = 0; j < M; j++) {
temp[h][k] = A[i][j]; // if (j == p) {
k++; // continue;
if (k == M - 1) { // }
h++; // temp[h][k] = A[i][j];
k = 0; // k++;
} // if (k == M - 1) {
} // h++;
} // k = 0;
det = det + A[0][p] * pow(-1, p) * matDet(temp, M - 1); // }
} // }
return det; // }
} // det = det + A[0][p] * pow(-1, p) * determinant(temp, M - 1);
delete[] temp; // }
} // return det;
// }
// delete[] temp;
// }
template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) { template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) {
for (unsigned int i = 0; i < M; i++) { for (unsigned int i = 0; i < M; i++) {
for (unsigned int j = 0; j < M; j++) { for (unsigned int j = 0; j < M; j++) {
if (i == j && fabs(A[i * M + j] - 1) > tolerance) if (i == j && std::fabs(A[i * M + j] - 1) > tolerance) {
return false; return false;
if (i != j && fabs(A[i * M + j]) > tolerance) }
if (i != j && std::fabs(A[i * M + j]) > tolerance) {
return false; return false;
}
} }
} }
return true; return true;
} }
template <typename T> T norm_max(T * A, unsigned int Dim) { 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;
}
template <typename T> T norm_max(T *A, unsigned int Dim) {
T res = 0; T res = 0;
for (unsigned int i = 0; i < Dim; i++) { for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) { for (unsigned int j = 0; j < Dim; j++) {
T delta = A[i * Dim + j]; T delta = A[i * Dim + j];
delta = fabs(delta); delta = std::fabs(delta);
if (delta > res) { if (delta > res) {
res = delta; res = delta;
} }
@ -142,37 +191,37 @@ template <typename T> T norm_max(T * A, unsigned int Dim) {
return res; return res;
} }
template <typename T> T norm_frobenius2(T * A, unsigned int Dim) { template <typename T> T norm_frobenius2(T *A, unsigned int Dim) {
T res = 0; T res = 0;
for (unsigned int i = 0; i < Dim; i++) { for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) { for (unsigned int j = 0; j < Dim; j++) {
T delta = A[i * Dim + j]; T delta = A[i * Dim + j];
res += delta*delta; res += delta * delta;
} }
} }
return res; return res;
} }
template <typename T> T residual_max(T * A, unsigned int Dim) { template <typename T> T residual_max(T *A, unsigned int Dim) {
T res = 0;
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);
if (delta > res) {
res = delta;
}
}
}
return res;
}
template <typename T> T residual_frobenius2(T * A, unsigned int Dim) {
T res = 0; T res = 0;
for (unsigned int i = 0; i < Dim; i++) { for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) { for (unsigned int j = 0; j < Dim; j++) {
T delta = A[i * Dim + j] - (i == j); T delta = A[i * Dim + j] - (i == j);
res += delta*delta; delta = std::fabs(delta);
if (delta > res) {
res = delta;
}
}
}
return res;
}
template <typename T> T residual_frobenius2(T *A, unsigned int Dim) {
T res = 0;
for (unsigned int i = 0; i < Dim; i++) {
for (unsigned int j = 0; j < Dim; j++) {
T delta = A[i * Dim + j] - (i == j);
res += delta * delta;
} }
} }
return res; return res;

6
include/vfc_hashmap.h
View File

@ -87,7 +87,7 @@ void vfc_hashmap_destroy(vfc_hashmap_t map) {
// allocate and initialize the map // allocate and initialize the map
vfc_hashmap_t vfc_hashmap_create() { vfc_hashmap_t vfc_hashmap_create() {
vfc_hashmap_t map = (vfc_hashmap_t) calloc(1, sizeof(struct vfc_hashmap_st)); vfc_hashmap_t map = (vfc_hashmap_t)calloc(1, sizeof(struct vfc_hashmap_st));
if (map == NULL) { if (map == NULL) {
return NULL; return NULL;
@ -96,7 +96,7 @@ vfc_hashmap_t vfc_hashmap_create() {
map->capacity = (size_t)(1 << map->nbits); map->capacity = (size_t)(1 << map->nbits);
map->mask = map->capacity - 1; map->mask = map->capacity - 1;
// an item is now a value and a key // an item is now a value and a key
map->items = (size_t *) calloc(map->capacity, 2 * sizeof(size_t)); map->items = (size_t *)calloc(map->capacity, 2 * sizeof(size_t));
if (map->items == NULL) { if (map->items == NULL) {
vfc_hashmap_destroy(map); vfc_hashmap_destroy(map);
return NULL; return NULL;
@ -160,7 +160,7 @@ static void maybe_rehash_map(vfc_hashmap_t map) {
map->nbits++; map->nbits++;
map->capacity = (size_t)(1 << map->nbits); map->capacity = (size_t)(1 << map->nbits);
map->mask = map->capacity - 1; map->mask = map->capacity - 1;
map->items = (size_t *) calloc(map->capacity, 2 * sizeof(size_t)); map->items = (size_t *)calloc(map->capacity, 2 * sizeof(size_t));
map->nitems = 0; map->nitems = 0;
map->n_deleted_items = 0; map->n_deleted_items = 0;
for (ii = 0; ii < old_capacity; ii++) { for (ii = 0; ii < old_capacity; ii++) {

333
include/vfc_probe.h
View File

@ -1,254 +1,217 @@
/* /*
* This file defines "vfc_probes", a hashtable-based structure which can be used * This file defines "vfc_probes", a hashtable-based structure which can be used
* to place "probes" in a code and store the different values of test variables. * to place "probes" in a code and store the different values of test variables.
* These test results can then be exported in a CSV file, and used to generate a * These test results can then be exported in a CSV file, and used to generate a
* Verificarlo test report. * Verificarlo test report.
*/ */
#include <stdio.h>
#include <stdlib.h> #include <stdlib.h>
#include <string.h> #include <string.h>
#include <stdio.h>
#include "vfc_hashmap.h" #include "vfc_hashmap.h"
#define VAR_NAME(var) #var // Simply returns the name of var into a string #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 * A probe containing a double value as well as its key, which is needed when
* dumping the probes * dumping the probes
*/ */
struct vfc_probe_node { struct vfc_probe_node {
char * key; char *key;
double value; double value;
}; };
typedef struct vfc_probe_node vfc_probe_node; typedef struct vfc_probe_node vfc_probe_node;
/* /*
* The probes structure. It simply acts as a wrapper for a Verificarlo hashmap. * The probes structure. It simply acts as a wrapper for a Verificarlo hashmap.
*/ */
struct vfc_probes { struct vfc_probes {
vfc_hashmap_t map; vfc_hashmap_t map;
}; };
typedef struct vfc_probes vfc_probes; typedef struct vfc_probes vfc_probes;
/* /*
* Initialize an empty vfc_probes instance * Initialize an empty vfc_probes instance
*/ */
vfc_probes vfc_init_probes() { vfc_probes vfc_init_probes() {
vfc_probes probes; vfc_probes probes;
probes.map = vfc_hashmap_create(); probes.map = vfc_hashmap_create();
return probes; return probes;
} }
/* /*
* Free all probes * Free all probes
*/ */
void vfc_free_probes(vfc_probes * probes) { void vfc_free_probes(vfc_probes *probes) {
// Before freeing the map, iterate manually over all items to free the keys // Before freeing the map, iterate manually over all items to free the keys
vfc_probe_node * probe = NULL; vfc_probe_node *probe = NULL;
for(int i = 0; i < probes->map->capacity; i++) { for (int i = 0; i < probes->map->capacity; i++) {
probe = (vfc_probe_node*) get_value_at(probes->map->items, i); probe = (vfc_probe_node *)get_value_at(probes->map->items, i);
if(probe != NULL) { if (probe != NULL) {
if(probe->key != NULL) { if (probe->key != NULL) {
free(probe->key); free(probe->key);
} }
}
} }
}
vfc_hashmap_free(probes->map); vfc_hashmap_free(probes->map);
} }
/* /*
* Helper function to generate the key from test and variable name * Helper function to generate the key from test and variable name
*/ */
char * gen_probe_key(char * testName, char * varName) { char *gen_probe_key(char *testName, char *varName) {
char * key = (char *) malloc(strlen(testName) + strlen(varName) + 2); char *key = (char *)malloc(strlen(testName) + strlen(varName) + 2);
strcpy(key, testName); strcpy(key, testName);
strcat(key, ","); strcat(key, ",");
strcat(key, varName); strcat(key, varName);
return key; return key;
} }
/* /*
* Helper function to detect forbidden character ',' in the keys * Helper function to detect forbidden character ',' in the keys
*/ */
void validate_probe_key(char * str) { void validate_probe_key(char *str) {
unsigned int len = strlen(str); unsigned int len = strlen(str);
for(unsigned int i=0; i<len; i++) { for (unsigned int i = 0; i < len; i++) {
if(str[i] == ',') { if (str[i] == ',') {
fprintf( fprintf(stderr,
stderr, "Error [verificarlo]: One of your probes has a ',' in its test \
"Error [verificarlo]: One of your probes has a ',' in its test \
or variable name (\"%s\"), which is forbidden\n", or variable name (\"%s\"), which is forbidden\n",
str str);
); exit(1);
exit(1);
}
} }
}
} }
/* /*
* Add a new probe. If an issue with the key is detected (forbidden characters or * Add a new probe. If an issue with the key is detected (forbidden characters
* a duplicate key), an error will be thrown. * or a duplicate key), an error will be thrown.
*/ */
int vfc_put_probe( int vfc_put_probe(vfc_probes *probes, char *testName, char *varName,
vfc_probes * probes, double val) {
char * testName, char * varName,
double val
) {
if(probes == NULL) { if (probes == NULL) {
return 1; return 1;
} }
// Make sure testName and varName don't contain any ',', which would // Make sure testName and varName don't contain any ',', which would
// interfere with the key/CSV encoding // interfere with the key/CSV encoding
validate_probe_key(testName); validate_probe_key(testName);
validate_probe_key(varName); validate_probe_key(varName);
// Get the key, which is : testName + "," + varName // Get the key, which is : testName + "," + varName
char * key = gen_probe_key(testName, varName); char *key = gen_probe_key(testName, varName);
// Look for a duplicate key // Look for a duplicate key
vfc_probe_node * oldProbe = (vfc_probe_node*) vfc_hashmap_get( 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 (oldProbe != NULL) {
if(strcmp(key, oldProbe->key) == 0) { if (strcmp(key, oldProbe->key) == 0) {
fprintf( fprintf(stderr,
stderr, "Error [verificarlo]: you have a duplicate error with one of \
"Error [verificarlo]: you have a duplicate error with one of \
your probes (\"%s\"). Please make sure to use different names.\n", your probes (\"%s\"). Please make sure to use different names.\n",
key key);
); exit(1);
exit(1);
}
} }
}
// Insert the element in the hashmap // Insert the element in the hashmap
vfc_probe_node * newProbe = (vfc_probe_node*) malloc(sizeof(vfc_probe_node)); vfc_probe_node *newProbe = (vfc_probe_node *)malloc(sizeof(vfc_probe_node));
newProbe->key = key; newProbe->key = key;
newProbe->value = val; newProbe->value = val;
vfc_hashmap_insert( vfc_hashmap_insert(probes->map, vfc_hashmap_str_function(key), newProbe);
probes->map, vfc_hashmap_str_function(key), newProbe
);
return 0;
}
/*
* Remove (free) an element from the hash table
*/
int vfc_remove_probe(vfc_probes *probes, char *testName, char *varName) {
if (probes == NULL) {
return 1;
}
// Get the key, which is : testName + "," + varName
char *key = gen_probe_key(testName, varName);
vfc_hashmap_remove(probes->map, vfc_hashmap_str_function(key));
return 0;
}
/*
* Return the number of probes stored in the hashmap
*/
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.
*/
int vfc_dump_probes(vfc_probes *probes) {
if (probes == NULL) {
return 1;
}
// 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");
vfc_free_probes(probes);
return 0; return 0;
} }
FILE *fp = fopen(exportPath, "w");
if (fp == NULL) {
/* fprintf(stderr,
* Remove (free) an element from the hash table
*/
int vfc_remove_probe(vfc_probes * probes, char * testName, char * varName) {
if(probes == NULL) {
return 1;
}
// Get the key, which is : testName + "," + varName
char * key = gen_probe_key(testName, varName);
vfc_hashmap_remove(probes->map, vfc_hashmap_str_function(key));
return 0;
}
/*
* Return the number of probes stored in the hashmap
*/
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.
*/
int vfc_dump_probes(vfc_probes * probes) {
if(probes == NULL) {
return 1;
}
// 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"
);
vfc_free_probes(probes);
return 0;
}
FILE * fp = fopen(exportPath, "w");
if(fp == NULL) {
fprintf(
stderr,
"Error [verificarlo]: impossible to open the CSV file to save your \ "Error [verificarlo]: impossible to open the CSV file to save your \
probes (\"%s\")\n", probes (\"%s\")\n",
exportPath exportPath);
); exit(1);
exit(1); }
// First line gives the column names
fprintf(fp, "test,variable,value\n");
// Iterate over all table elements
vfc_probe_node *probe = NULL;
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);
} }
}
// First line gives the column names fclose(fp);
fprintf(fp, "test,variable,value\n");
// Iterate over all table elements vfc_free_probes(probes);
vfc_probe_node * probe = NULL;
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
);
}
}
fclose(fp); return 0;
vfc_free_probes(probes);
return 0;
} }

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

33
src/SM_Maponi.cpp
View File

@ -76,11 +76,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
<< "] = " << beta << std::endl; << "] = " << beta << std::endl;
std::cerr << std::endl; std::cerr << std::endl;
#endif #endif
if (fabs(beta) < threshold()) { if (std::fabs(beta) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l] std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl; << std::endl;
} }
double ibeta = 1.0 / beta; double ibeta = 1.0 / beta;
// Compute intermediate update to Slater_inv // Compute intermediate update to Slater_inv
#ifdef DEBUG #ifdef DEBUG
@ -184,7 +184,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
} }
} }
#ifdef DEBUG #ifdef DEBUG
showVector(ylk[0][k], Dim+1, ""); showVector(ylk[0][k], Dim + 1, "");
#endif #endif
} }
@ -208,7 +208,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
<< "] = " << beta << std::endl; << "] = " << beta << std::endl;
std::cerr << std::endl; std::cerr << std::endl;
#endif #endif
if (fabs(beta) < threshold()) { if (std::fabs(beta) < threshold()) {
std::cerr << "Breakdown condition triggered at " << Updates_index[l] std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl; << std::endl;
for (unsigned int i = 1; i < Dim + 1; i++) { 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; (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 #ifdef DEBUG
showMatrix(last, Dim, "last"); showMatrix(last, Dim, "last");
#endif #endif
@ -275,17 +278,17 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
} }
extern "C" { extern "C" {
void MaponiA3_f(double **linSlater_inv, unsigned int *Dim, void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates, unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) { unsigned int **Updates_index) {
MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
} }
} }
extern "C" { extern "C" {
void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim, void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates, unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) { unsigned int **Updates_index) {
MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
} }
} }

53
src/SM_Standard.cpp
View File

@ -23,7 +23,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; 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::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl; << std::endl;
} }
@ -71,7 +71,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; 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::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl; << std::endl;
@ -131,7 +131,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// Denominator // Denominator
double den = 1 + C[Updates_index[l] - 1]; 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::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl; << std::endl;
@ -173,7 +173,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
} }
// Sherman Morrison, mix between SM3 + SM2 // 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, void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) { double *Updates, unsigned int *Updates_index) {
std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl; 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 // Denominator
double den = 1 + C[Updates_index[l] - 1]; 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::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl; << std::endl;
@ -237,27 +238,23 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
} }
extern "C" { extern "C" {
void SM1_f(double **linSlater_inv, unsigned int *Dim, void SM1_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
unsigned int *N_updates, double **linUpdates, double **linUpdates, unsigned int **Updates_index) {
unsigned int **Updates_index) { SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); }
}
void SM2_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
void SM2_f(double **linSlater_inv, unsigned int *Dim, double **linUpdates, unsigned int **Updates_index) {
unsigned int *N_updates, double **linUpdates, SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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, SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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) {
SM4(*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) {
SM4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
} }

82
tests/cMaponiA3_test_3x3_3.cpp
View File

@ -1,53 +1,61 @@
// main.cpp // main.cpp
#include "SM_Maponi.hpp"
#include "SM_Helpers.hpp" #include "SM_Helpers.hpp"
#include "SM_Maponi.hpp"
int main() { int main() {
unsigned int M = 3; // Dimension of the Slater-matrix unsigned int M = 3; // Dimension of the Slater-matrix
unsigned int i, j; // Indices for iterators unsigned int i, j; // Indices for iterators
// Declare, allocate all vectors and matrices and fill them with zeros // Declare, allocate all vectors and matrices and fill them with zeros
unsigned int *Ar_index = new unsigned int[M]; unsigned int *Ar_index = new unsigned int[M];
double *A = new double[M*M]; // The matrix to be inverted 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 =
double *Ar = new double[M*M]; // The update matrix new double[M * M]; // A diagonal matrix with the digonal elements of A
double *A0_inv = new double[M*M]; // The inverse double *Ar = new double[M * M]; // The update matrix
double *A0_inv = new double[M * M]; // The inverse
// Fill with zeros // Fill with zeros
for (i = 0; i < M; i++) { for (i = 0; i < M; i++) {
for (j = 0; j < M; j++) { for (j = 0; j < M; j++) {
A0[i*M+j] = 0; A0[i * M + j] = 0;
Ar[i*M+j] = 0; Ar[i * M + j] = 0;
A0_inv[i*M+j] = 0; A0_inv[i * M + j] = 0;
}
} }
}
// Initialize A with M=3 and fill acc. to Eq. (17) from paper // Initialize A with M=3 and fill acc. to Eq. (17) from paper
A[0] = 1; A[3] = 1; A[6] = -1; A[0] = 1;
A[1] = 1; A[4] = 1; A[7] = 0; A[3] = 1;
A[2] = -1; A[5] = 0; A[8] = -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"); showMatrix(A, M, "A");
// Initialize the diagonal matrix A0, // Initialize the diagonal matrix A0,
// the inverse of A0_inv of diagonal matrix A0_inv // the inverse of A0_inv of diagonal matrix A0_inv
// and the update matrix Ar // and the update matrix Ar
for (i = 0; i < M; i++) { for (i = 0; i < M; i++) {
A0[i*M + i] = A[i*M + i]; A0[i * M + i] = A[i * M + i];
A0_inv[i*M + i] = 1.0/A[i*M + i]; A0_inv[i * M + i] = 1.0 / A[i * M + i];
Ar_index[i] = i+1; // ! First column needs to start with 1 ! Ar_index[i] = i + 1; // ! First column needs to start with 1 !
for (j = 0; j < M; j++) { for (j = 0; j < M; j++) {
Ar[i*M + j] = A[i*M + j] - A0[i*M + j]; Ar[i * M + j] = A[i * M + j] - A0[i * M + j];
}
} }
}
// 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
MaponiA3(A0_inv, M, M, Ar, Ar_index); // call
showMatrix(A0_inv, M, "A0_inv"); MaponiA3(A0_inv, M, M, Ar, Ar_index);
showMatrix(A0_inv, M, "A0_inv");
// Deallocate all vectors and matrices // Deallocate all vectors and matrices
delete [] A, A0, A0_inv, Ar, Ar_index; delete[] A, A0, A0_inv, Ar, Ar_index;
return 0; return 0;
} }

61
tests/test_h5.cpp
View File

@ -1,22 +1,22 @@
#include "hdf5/serial/hdf5.h"
#include "hdf5/serial/H5Cpp.h" #include "hdf5/serial/H5Cpp.h"
#include "hdf5/serial/hdf5.h"
#include "SM_Helpers.hpp"
#include "SM_Maponi.hpp" #include "SM_Maponi.hpp"
#include "SM_Standard.hpp" #include "SM_Standard.hpp"
#include "SM_Helpers.hpp"
using namespace H5; using namespace H5;
// #define DEBUG // #define DEBUG
const H5std_string FILE_NAME( "dataset.hdf5" ); const H5std_string FILE_NAME("dataset.hdf5");
void read_int(H5File file, std::string key, unsigned int * data) { void read_int(H5File file, std::string key, unsigned int *data) {
DataSet ds = file.openDataSet(key); DataSet ds = file.openDataSet(key);
ds.read(data, PredType::STD_U32LE); ds.read(data, PredType::STD_U32LE);
ds.close(); ds.close();
} }
void read_double(H5File file, std::string key, double * data) { void read_double(H5File file, std::string key, double *data) {
DataSet ds = file.openDataSet(key); DataSet ds = file.openDataSet(key);
ds.read(data, PredType::IEEE_F64LE); ds.read(data, PredType::IEEE_F64LE);
ds.close(); ds.close();
@ -32,19 +32,19 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
read_int(file, group + "/slater_matrix_dim", &dim); read_int(file, group + "/slater_matrix_dim", &dim);
read_int(file, group + "/nupdates", &nupdates); read_int(file, group + "/nupdates", &nupdates);
double * slater_matrix = new double[dim*dim]; double *slater_matrix = new double[dim * dim];
read_double(file, group + "/slater_matrix", slater_matrix); read_double(file, group + "/slater_matrix", slater_matrix);
double * slater_inverse = new double[dim*dim]; double *slater_inverse = new double[dim * dim];
read_double(file, group + "/slater_inverse", slater_inverse); read_double(file, group + "/slater_inverse", slater_inverse);
unsigned int * col_update_index = new unsigned int[nupdates]; unsigned int *col_update_index = new unsigned int[nupdates];
read_int(file, group + "/col_update_index", col_update_index); read_int(file, group + "/col_update_index", col_update_index);
double * updates = new double[nupdates*dim]; double *updates = new double[nupdates * dim];
read_double(file, group + "/updates", updates); read_double(file, group + "/updates", updates);
double * u = new double[nupdates*dim]; double *u = new double[nupdates * dim];
/* Test */ /* Test */
#ifdef DEBUG #ifdef DEBUG
@ -55,8 +55,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
for (j = 0; j < nupdates; j++) { for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) { for (i = 0; i < dim; i++) {
col = col_update_index[j]; col = col_update_index[j];
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)]; u[i + j * dim] =
slater_matrix[i*dim + (col - 1)] = updates[i + j*dim]; updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
} }
} }
@ -93,20 +94,33 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
showMatrix(slater_inverse, dim, "NEW Inverse"); showMatrix(slater_inverse, dim, "NEW Inverse");
#endif #endif
double * res = new double[dim*dim] {0}; double *res = new double[dim * dim]{0};
matMul(slater_matrix, slater_inverse, res, dim); matMul(slater_matrix, slater_inverse, res, dim);
bool ok = is_identity(res, dim, tolerance); bool ok = is_identity(res, dim, tolerance);
double res_max = residual_max(res, dim); double res_max = residual_max(res, dim);
double res2 = residual_frobenius2(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 #ifdef DEBUG
showMatrix(res, dim, "Result"); showMatrix(res, dim, "Result");
#endif #endif
delete [] res, updates, u, col_update_index, delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
slater_matrix, slater_inverse;
return ok; return ok;
} }
@ -114,7 +128,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
int main(int argc, char **argv) { int main(int argc, char **argv) {
if (argc != 5) { if (argc != 5) {
std::cerr << "Execute from within 'datasets/'" << std::endl; 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; return 1;
} }
std::string version(argv[1]); std::string version(argv[1]);
@ -124,15 +140,12 @@ int main(int argc, char **argv) {
H5File file(FILE_NAME, H5F_ACC_RDONLY); H5File file(FILE_NAME, H5F_ACC_RDONLY);
bool ok; bool ok;
for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) { for (int cycle = start_cycle; cycle < stop_cycle + 1; cycle++) {
ok = test_cycle(file, cycle, version, tolerance); ok = test_cycle(file, cycle, version, tolerance);
if (ok) { if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle) std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
<< std::endl; } else {
} std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
else {
std::cerr << "failed -- cycle " << std::to_string(cycle)
<< std::endl;
} }
} }

60
tests/vfc_test_h5.cpp
View File

@ -3,31 +3,30 @@
// cycles in a CSV file, instead of accepting a start and an end cycle (which // 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). // 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/H5Cpp.h>
#include <hdf5/serial/hdf5.h>
#include <vector>
#include <fstream> #include <fstream>
#include <sstream> #include <sstream>
#include <vector>
#include "SM_Helpers.hpp"
#include "SM_Maponi.hpp" #include "SM_Maponi.hpp"
#include "SM_Standard.hpp" #include "SM_Standard.hpp"
#include "SM_Helpers.hpp"
#include "vfc_probe.h" #include "vfc_probe.h"
using namespace H5; using namespace H5;
// #define DEBUG // #define DEBUG
const H5std_string FILE_NAME( "datasets/ci_dataset.hdf5" ); const H5std_string FILE_NAME("datasets/ci_dataset.hdf5");
void read_int(H5File file, std::string key, unsigned int * data) { void read_int(H5File file, std::string key, unsigned int *data) {
DataSet ds = file.openDataSet(key); DataSet ds = file.openDataSet(key);
ds.read(data, PredType::STD_U32LE); ds.read(data, PredType::STD_U32LE);
ds.close(); ds.close();
} }
void read_double(H5File file, std::string key, double * data) { void read_double(H5File file, std::string key, double *data) {
DataSet ds = file.openDataSet(key); DataSet ds = file.openDataSet(key);
ds.read(data, PredType::IEEE_F64LE); ds.read(data, PredType::IEEE_F64LE);
ds.close(); ds.close();
@ -42,14 +41,15 @@ std::vector<int> get_cycles_list(std::string path) {
std::string cycle_str; std::string cycle_str;
std::vector<int> cycles_list = {}; std::vector<int> cycles_list = {};
while(string_stream >> cycle_str) { while (string_stream >> cycle_str) {
cycles_list.push_back(std::stoi(cycle_str)); cycles_list.push_back(std::stoi(cycle_str));
} }
return cycles_list; 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 */ /* Read the data */
@ -59,11 +59,12 @@ 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. // being zero-padded. This is used when calling vfc_put_probe later on.
std::string zero_padded_group = std::to_string(cycle); std::string zero_padded_group = std::to_string(cycle);
zero_padded_group = "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{ try {
file.openGroup(group); file.openGroup(group);
} catch(H5::Exception& e){ } catch (H5::Exception &e) {
std::cerr << "group " << group << "not found" << std::endl; std::cerr << "group " << group << "not found" << std::endl;
return 0; return 0;
} }
@ -72,21 +73,20 @@ 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 + "/slater_matrix_dim", &dim);
read_int(file, group + "/nupdates", &nupdates); read_int(file, group + "/nupdates", &nupdates);
double *slater_matrix = new double[dim * dim];
double * slater_matrix = new double[dim*dim];
read_double(file, group + "/slater_matrix", slater_matrix); read_double(file, group + "/slater_matrix", slater_matrix);
double * slater_inverse = new double[dim*dim]; double *slater_inverse = new double[dim * dim];
read_double(file, group + "/slater_inverse", slater_inverse); read_double(file, group + "/slater_inverse", slater_inverse);
//slater_inverse = transpose(slater_inverse, dim); // slater_inverse = transpose(slater_inverse, dim);
unsigned int * col_update_index = new unsigned int[nupdates]; unsigned int *col_update_index = new unsigned int[nupdates];
read_int(file, group + "/col_update_index", col_update_index); read_int(file, group + "/col_update_index", col_update_index);
double * updates = new double[nupdates*dim]; double *updates = new double[nupdates * dim];
read_double(file, group + "/updates", updates); read_double(file, group + "/updates", updates);
double * u = new double[nupdates*dim]; double *u = new double[nupdates * dim];
/* Test */ /* Test */
#ifdef DEBUG #ifdef DEBUG
@ -100,8 +100,9 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
for (j = 0; j < nupdates; j++) { for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) { for (i = 0; i < dim; i++) {
col = col_update_index[j]; col = col_update_index[j];
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)]; u[i + j * dim] =
slater_matrix[i*dim + (col - 1)] = updates[i + j*dim]; updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
} }
} }
@ -128,7 +129,7 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
showMatrix(slater_inverse, dim, "NEW Inverse"); showMatrix(slater_inverse, dim, "NEW Inverse");
#endif #endif
double * res = new double[dim*dim] {0}; double *res = new double[dim * dim]{0};
matMul(slater_matrix, slater_inverse, res, dim); matMul(slater_matrix, slater_inverse, res, dim);
bool ok = is_identity(res, dim, 1e-3); bool ok = is_identity(res, dim, 1e-3);
@ -139,11 +140,11 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
showMatrix(res, dim, "Result"); showMatrix(res, dim, "Result");
#endif #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); vfc_put_probe(probes, &(zero_padded_group)[0], &("res2_" + version)[0], res2);
delete [] res, updates, u, col_update_index, delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
slater_matrix, slater_inverse;
return ok; return ok;
} }
@ -165,12 +166,9 @@ int main(int argc, char **argv) {
for (int i = 0; i < cycles_list.size(); i++) { for (int i = 0; i < cycles_list.size(); i++) {
ok = test_cycle(file, cycles_list[i], version, &probes); ok = test_cycle(file, cycles_list[i], version, &probes);
if (ok) { if (ok) {
std::cout << "ok -- cycle " << std::to_string(i) std::cout << "ok -- cycle " << std::to_string(i) << std::endl;
<< std::endl; } else {
} std::cerr << "failed -- 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