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Cleanup and compiler flags.

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This commit is contained in:
Francois Coppens 2021-07-30 11:51:04 +02:00
parent 74bb333de1
commit 3a90248cc1
8 changed files with 17 additions and 153 deletions
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2
Makefile
View File

@ -16,7 +16,7 @@ else ifeq ($(ENV),GNU)
FC = gfortran
# ARCH = -mavx
ARCH =
OPT = -O1
OPT = -O0
DEBUG = -g
else
$(error No valid compiler environment set in $$ENV. \

8
include/Helpers.hpp
View File

@ -10,14 +10,6 @@
#include <cstdio>
// #define DEBUG
#ifndef THRESHOLD
#define THRESHOLD 1e-3
#endif
double threshold();
void Switch(unsigned int *p, unsigned int l, unsigned int lbar);
void selectLargestDenominator(unsigned int l, unsigned int N_updates,

4
include/SM_Maponi.hpp
View File

@ -1,8 +1,8 @@
// P. Maponi Algorithm 3
void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index);
double *Updates, unsigned int *Updates_index, double breakdown);
// P. Maponi Algorithm 3 with J. Slagel splitting
// http://hdl.handle.net/10919/52966
void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index);
double *Updates, unsigned int *Updates_index, double breakdown);

2
qmckl

@ -1 +1 @@
Subproject commit a5e58c80d70978c12d24ff47b2362c9145af325c
Subproject commit 978e20ac428e2232384c5024f123bc93605da485

9
src/Helpers.cpp
View File

@ -1,14 +1,5 @@
#include "Helpers.hpp"
// Set common break-down threshold
double threshold() {
const double threshold = THRESHOLD;
#ifdef DEBUG2
std::cerr << "Break-down threshold set to: " << threshold << std::endl;
#endif
return threshold;
}
void Switch(unsigned int *p, unsigned int l, unsigned int lbar) {
unsigned int tmp = p[l + 1];
p[l + 1] = p[lbar];

18
src/SM_Maponi.cpp
View File

@ -5,7 +5,7 @@
#include "Helpers.hpp"
void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
double *Updates, unsigned int *Updates_index, double breakdown) {
std::cerr << "Called MaponiA3 with " << N_updates << " updates" << std::endl;
/*
@ -74,7 +74,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
<< "] = " << beta << std::endl;
std::cerr << std::endl;
#endif
if (std::fabs(beta) < threshold()) {
if (std::fabs(beta) < breakdown) {
#ifdef DEBUG1
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
@ -135,7 +135,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
double *Updates, unsigned int *Updates_index, double breakdown) {
std::cerr << "Called MaponiA3S with " << N_updates << " updates" << 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 (std::fabs(beta) < threshold()) {
if (std::fabs(beta) < breakdown) {
#ifdef DEBUG1
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
<< std::endl;
@ -275,22 +275,22 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
delete[] Al, next, p, ylk;
if (later > 0) {
MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
MaponiA3S(Slater_inv, Dim, later, later_updates, later_index, breakdown);
}
}
extern "C" {
void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
unsigned int **Updates_index, double breakdown) {
MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index, breakdown);
}
}
extern "C" {
void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
unsigned int **Updates_index, double breakdown) {
MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index, breakdown);
}
}

64
tests/qmckl_test_h5.cpp
View File

@ -53,6 +53,7 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double breakdown
for (i = 0; i < nupdates; i++) {
col_update_index[i] = temp[i];
}
delete[] temp;
double *updates = new double[nupdates * dim];
read_double(file, group + "/updates", updates);
@ -170,69 +171,10 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double breakdown
}
#endif // PERF
delete[] u, col_update_index;
rc = qmckl_context_destroy(context);
showMatrix(slater_matrix, dim, "Slater Matrix");
showMatrix(slater_inverse, dim, "Slater Inverse");
double *res = new double[dim * dim]{0};
{
for (unsigned int i = 0; i < dim; i++) {
for (unsigned int j = 0; j < dim; j++) {
for (unsigned int k = 0; k < dim; k++) {
res[i * dim + j] += slater_matrix[i * dim + k] * slater_inverse[k * dim + j];
}
}
}
}
//matMul2(slater_matrix, slater_inverse, res, dim_32, dim_32, dim_32);
//
//
for (unsigned int i = 0; i < dim; i++) {
printf("[");
for (unsigned int j = 0; j < dim; j++) {
if (slater_matrix[i * dim + j] >= 0) {
printf(" %17.10e,", slater_matrix[i * dim + j]);
} else {
printf(" %17.10e,", slater_matrix[i * dim + j]);
}
}
printf(" ],\n");
}
printf("\n\n");
//
//
//
//
for (unsigned int i = 0; i < dim; i++) {
printf("[");
for (unsigned int j = 0; j < dim; j++) {
if (slater_inverse[i * dim + j] >= 0) {
printf(" %17.10e,", slater_inverse[i * dim + j]);
} else {
printf(" %17.10e,", slater_inverse[i * dim + j]);
}
}
printf(" ],\n");
}
printf("\n\n");
//
//
//
//
for (unsigned int i = 0; i < dim; i++) {
printf("[");
for (unsigned int j = 0; j < dim; j++) {
if (res[i * dim + j] >= 0) {
printf(" %17.10e,", res[i * dim + j]);
} else {
printf(" %17.10e,", res[i * dim + j]);
}
}
printf(" ],\n");
}
printf("\n\n");
//
//
matMul2(slater_matrix, slater_inverse, res, dim_32, dim_32, dim_32);
bool ok = is_identity(res, dim, tolerance);
double res_max = residual_max(res, dim);
double res2 = residual_frobenius2(res, dim);

63
tests/test_h5.cpp
View File

@ -35,7 +35,6 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double breakdown
unsigned int dim, nupdates, col, i, j;
read_int(file, group + "/slater_matrix_dim", &dim);
read_int(file, group + "/nupdates", &nupdates);
@ -175,68 +174,8 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double breakdown
#endif // PERF
delete[] u, col_update_index;
showMatrix(slater_matrix, dim, "Slater Matrix");
showMatrix(slater_inverse, dim, "Slater Inverse");
double *res = new double[dim * dim]{0};
{
for (unsigned int i = 0; i < dim; i++) {
for (unsigned int j = 0; j < dim; j++) {
for (unsigned int k = 0; k < dim; k++) {
res[i * dim + j] += slater_matrix[i * dim + k] * slater_inverse[k * dim + j];
}
}
}
}
//matMul2(slater_matrix, slater_inverse, res, dim, dim, dim);
//
//
for (unsigned int i = 0; i < dim; i++) {
printf("[");
for (unsigned int j = 0; j < dim; j++) {
if (slater_matrix[i * dim + j] >= 0) {
printf(" %17.10e,", slater_matrix[i * dim + j]);
} else {
printf(" %17.10e,", slater_matrix[i * dim + j]);
}
}
printf(" ],\n");
}
printf("\n\n");
//
//
//
//
for (unsigned int i = 0; i < dim; i++) {
printf("[");
for (unsigned int j = 0; j < dim; j++) {
if (slater_inverse[i * dim + j] >= 0) {
printf(" %17.10e,", slater_inverse[i * dim + j]);
} else {
printf(" %17.10e,", slater_inverse[i * dim + j]);
}
}
printf(" ],\n");
}
printf("\n\n");
//
//
//
//
for (unsigned int i = 0; i < dim; i++) {
printf("[");
for (unsigned int j = 0; j < dim; j++) {
if (res[i * dim + j] >= 0) {
printf(" %17.10e,", res[i * dim + j]);
} else {
printf(" %17.10e,", res[i * dim + j]);
}
}
printf(" ],\n");
}
printf("\n\n");
//
//
matMul2(slater_matrix, slater_inverse, res, dim, dim, dim);
bool ok = is_identity(res, dim, tolerance);
double res_max = residual_max(res, dim);
double res2 = residual_frobenius2(res, dim);