TREX/Sherman-Morrison
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* Removed dependency on qmckl_threshhold() and the accompanying preprocessor definition.

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The break-down threshold now has to be passed explicitly as a function argument.
* Break-down threshold must now be passed on the command line together with the residual threshold.
This commit is contained in:
Francois Coppens 2021-07-26 17:48:52 +02:00
parent 7fb5ead349
commit 6ce2055e59
2 changed files with 55 additions and 30 deletions
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2
qmckl

@ -1 +1 @@
Subproject commit c6d00d5c5b6d55a3a4c19c40ea56e146d488c911
Subproject commit 41be86fe594f561247986cd75dc4557e0bc5e6de

83
tests/qmckl_test_h5.cpp
View File

@ -2,14 +2,11 @@
#include "hdf5/serial/hdf5.h"
#include "Helpers.hpp"
extern "C" {
#include "qmckl.h"
#include <math.h>
}
#include "cstring"
#include "iostream"
#include <math.h>
#include <cstring>
#include <iostream>
#define PERF
@ -31,7 +28,7 @@ void read_double(H5::H5File file, std::string key, double *data) {
ds.close();
}
int test_cycle(H5::H5File file, int cycle, std::string version, double tolerance) {
int test_cycle(H5::H5File file, int cycle, std::string version, double breakdown, double tolerance) {
/* Read the data */
@ -70,40 +67,67 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double tolerance
}
delete[] updates;
qmckl_context context = qmckl_context_create();
qmckl_exit_code rc;
#ifdef PERF
std::cout << "# of reps. = " << repetition_number << std::endl;
double *slater_inverse_nonpersistent = new double[dim * dim];
if (version == "qmckl_sm1") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
qmckl_context context;
context = qmckl_context_create();
qmckl_exit_code rc;
rc = qmckl_sherman_morrison_c(context, dim, nupdates,
u, col_update_index, slater_inverse_nonpersistent);
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else if (version == "qmckl_wb2") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
qmckl_context context;
context = qmckl_context_create();
qmckl_exit_code rc;
rc = qmckl_woodbury_2_c(context, dim,
u, col_update_index, slater_inverse_nonpersistent);
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else if (version == "qmckl_wb3") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
qmckl_context context;
context = qmckl_context_create();
qmckl_exit_code rc;
rc = qmckl_woodbury_3_c(context, dim,
u, col_update_index, slater_inverse_nonpersistent);
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else if (version == "qmckl_sm2") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
rc = qmckl_sherman_morrison_splitting_c(context, dim, nupdates,
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else if (version == "qmckl_wb2s") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
rc = qmckl_sherman_morrison_smw2s_c(context, dim, nupdates,
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else if (version == "qmckl_wb3s") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
rc = qmckl_sherman_morrison_smw3s_c(context, dim, nupdates,
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else if (version == "qmckl_wb32s") {
for (unsigned int i = 0; i < repetition_number; i++) {
memcpy(slater_inverse_nonpersistent, slater_inverse,
dim * dim * sizeof(double));
rc = qmckl_sherman_morrison_smw32s_c(context, dim, nupdates,
u, col_update_index, breakdown, slater_inverse_nonpersistent);
}
}
else {
@ -119,21 +143,21 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double tolerance
context = qmckl_context_create();
qmckl_exit_code rc;
rc = qmckl_sherman_morrison_c(context, dim, nupdates,
u, col_update_index, slater_inverse);
u, col_update_index, breakdown, slater_inverse);
}
else if (version == "qmckl_wb2") {
qmckl_context context;
context = qmckl_context_create();
qmckl_exit_code rc;
rc = qmckl_woodbury_2_c(context, dim,
u, col_update_index, slater_inverse);
u, col_update_index, breakdown, slater_inverse);
}
else if (version == "qmckl_wb3") {
qmckl_context context;
context = qmckl_context_create();
qmckl_exit_code rc;
rc = qmckl_woodbury_3_c(context, dim,
u, col_update_index, slater_inverse);
u, col_update_index, breakdown, slater_inverse);
}
else {
std::cerr << "Unknown version " << version << std::endl;
@ -158,18 +182,18 @@ int test_cycle(H5::H5File file, int cycle, std::string version, double tolerance
int main(int argc, char **argv) {
#ifdef PERF
if (argc != 6) {
if (argc != 7) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr
<< "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance> <number of reps.>"
<< "usage: test_h5 <version> <start cycle> <stop cycle> <break-down threshold> <tolerance> <number of reps.>"
<< std::endl;
return 1;
}
#else
if (argc != 5) {
if (argc != 6) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr
<< "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>"
<< "usage: test_h5 <version> <start cycle> <stop cycle> <break-down threshold> <tolerance>"
<< std::endl;
return 1;
}
@ -178,16 +202,17 @@ int main(int argc, char **argv) {
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]);
double breakdown = std::stod(argv[4]);
double tolerance = std::stod(argv[5]);
H5::H5File file(FILE_NAME, H5F_ACC_RDONLY);
#ifdef PERF
repetition_number = std::stoi(argv[5]);
repetition_number = std::stoi(argv[6]);
#endif
bool ok;
for (int cycle = start_cycle; cycle < stop_cycle + 1; cycle++) {
ok = test_cycle(file, cycle, version, tolerance);
ok = test_cycle(file, cycle, version, breakdown, tolerance);
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
} else {