From 3a90248cc17d18839bbc63fad15469b8d983eac9 Mon Sep 17 00:00:00 2001 From: Francois Coppens Date: Fri, 30 Jul 2021 11:51:04 +0200 Subject: [PATCH] Cleanup and compiler flags. --- Makefile | 2 +- include/Helpers.hpp | 8 ------ include/SM_Maponi.hpp | 4 +-- qmckl | 2 +- src/Helpers.cpp | 9 ------ src/SM_Maponi.cpp | 18 ++++++------ tests/qmckl_test_h5.cpp | 64 ++--------------------------------------- tests/test_h5.cpp | 63 +--------------------------------------- 8 files changed, 17 insertions(+), 153 deletions(-) diff --git a/Makefile b/Makefile index 4715fba..783a480 100644 --- a/Makefile +++ b/Makefile @@ -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. \ diff --git a/include/Helpers.hpp b/include/Helpers.hpp index 9ada9a1..800776d 100644 --- a/include/Helpers.hpp +++ b/include/Helpers.hpp @@ -10,14 +10,6 @@ #include - -// #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, diff --git a/include/SM_Maponi.hpp b/include/SM_Maponi.hpp index 873cd45..a7a2e43 100644 --- a/include/SM_Maponi.hpp +++ b/include/SM_Maponi.hpp @@ -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); diff --git a/qmckl b/qmckl index a5e58c8..978e20a 160000 --- a/qmckl +++ b/qmckl @@ -1 +1 @@ -Subproject commit a5e58c80d70978c12d24ff47b2362c9145af325c +Subproject commit 978e20ac428e2232384c5024f123bc93605da485 diff --git a/src/Helpers.cpp b/src/Helpers.cpp index 8f8dac6..c1d32ea 100644 --- a/src/Helpers.cpp +++ b/src/Helpers.cpp @@ -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]; diff --git a/src/SM_Maponi.cpp b/src/SM_Maponi.cpp index a95a441..1b1e7a1 100644 --- a/src/SM_Maponi.cpp +++ b/src/SM_Maponi.cpp @@ -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); } } diff --git a/tests/qmckl_test_h5.cpp b/tests/qmckl_test_h5.cpp index 3ae3914..bae3c02 100644 --- a/tests/qmckl_test_h5.cpp +++ b/tests/qmckl_test_h5.cpp @@ -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); diff --git a/tests/test_h5.cpp b/tests/test_h5.cpp index 0774f2c..73bf980 100644 --- a/tests/test_h5.cpp +++ b/tests/test_h5.cpp @@ -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);