TREX/Sherman-Morrison
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Add version name to tests

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This commit is contained in:
Pablo Oliveira 2021-03-15 15:59:20 +01:00
parent c2015c6e3f
commit c10ded9cdd
3 changed files with 34 additions and 20 deletions
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15
include/SM_Standard.hpp
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@ -1,3 +1,12 @@
void SM(double *Slater_inv, unsigned int Dim, // Naïve Sherman Morrison
unsigned int N_updates, double *Updates, void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
unsigned int *Updates_index); double *Updates, unsigned int *Updates_index);
// Sherman Morrison, with J. Slagel splitting
// http://hdl.handle.net/10919/52966
void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index);
// Sherman Morrison, leaving zero denominators for later
void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index);

7
src/SM_Standard.cpp
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@ -166,10 +166,3 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
SM3(Slater_inv, Dim, later, later_updates, later_index); SM3(Slater_inv, Dim, later, later_updates, later_index);
} }
} }
void SM(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
SM2(Slater_inv, Dim, N_updates, Updates, Updates_index);
}

32
tests/test_internal_h5.cpp
View File

@ -36,7 +36,7 @@ void read_double(H5File file, std::string key, double * data) {
ds.close(); ds.close();
} }
int test_cycle(H5File file, int cycle) { int test_cycle(H5File file, int cycle, std::string version) {
/* Read the data */ /* Read the data */
@ -78,8 +78,19 @@ int test_cycle(H5File file, int cycle) {
} }
} }
//MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index); if (version == "maponia3") {
SM(slater_inverse, dim, nupdates, u, col_update_index); MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
} else if (version == "sm1") {
SM1(slater_inverse, dim, nupdates, u, col_update_index);
} else if (version == "sm2") {
SM2(slater_inverse, dim, nupdates, u, col_update_index);
} else if (version == "sm3") {
SM3(slater_inverse, dim, nupdates, u, col_update_index);
} else {
std::cerr << "Unknown version " << version << std::endl;
exit(1);
}
#ifdef DEBUG #ifdef DEBUG
showMatrix(slater_matrix, dim, "NEW Slater"); showMatrix(slater_matrix, dim, "NEW Slater");
@ -91,10 +102,10 @@ int test_cycle(H5File file, int cycle) {
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-4); bool ok = is_identity(res, dim, 1e-3);
double res2 = residual2(res, dim); double res2 = residual2(res, dim);
std::cerr << "Residual = " << res2 << std::endl; std::cout << "Residual = " << version << " " << cycle << " " << res2 << std::endl;
#ifdef DEBUG #ifdef DEBUG
showMatrix(res, dim, "Result"); showMatrix(res, dim, "Result");
@ -107,18 +118,19 @@ int test_cycle(H5File file, int cycle) {
} }
int main(int argc, char **argv) { int main(int argc, char **argv) {
if (argc != 3) { if (argc != 4) {
std::cerr << "Execute from within 'datasets/'" << std::endl; std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_internal_h5 <start cycle> <stop cycle>" << std::endl; std::cerr << "usage: test_internal_h5 <version> <start cycle> <stop cycle>" << std::endl;
return 1; return 1;
} }
int start_cycle = std::stoi(argv[1]); std::string version(argv[1]);
int stop_cycle = std::stoi(argv[2]); int start_cycle = std::stoi(argv[2]);
int stop_cycle = std::stoi(argv[3]);
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); ok = test_cycle(file, cycle, version);
if (ok) { if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle) std::cerr << "ok -- cycle " << std::to_string(cycle)
<< std::endl; << std::endl;