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https://github.com/TREX-CoE/Sherman-Morrison.git
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- Various fixes
- Merged MaponiA3 and MaponiA3S into one file.
This commit is contained in:
parent
fb6153ba68
commit
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7
Makefile
7
Makefile
@ -29,13 +29,12 @@ FLIBS = -lstdc++
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## Includes and dependencies
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## Includes and dependencies
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INCLUDE = -I $(INC_DIR)/
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INCLUDE = -I $(INC_DIR)/
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DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
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DEPS_CXX = $(OBJ_DIR)/SM_Maponi.o \
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$(OBJ_DIR)/SM_MaponiA3S.o \
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$(OBJ_DIR)/SM_Standard.o \
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$(OBJ_DIR)/SM_Standard.o \
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$(OBJ_DIR)/SM_Helpers.o
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$(OBJ_DIR)/SM_Helpers.o
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DEPS_F = $(DEPS_CXX) \
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DEPS_F = $(DEPS_CXX) \
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$(OBJ_DIR)/SM_mod.o \
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$(OBJ_DIR)/finterface_mod.o \
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$(OBJ_DIR)/Helpers_mod.o
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$(OBJ_DIR)/helpers_mod.o
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## Directory structure
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## Directory structure
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SRC_DIR := src
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SRC_DIR := src
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@ -16,13 +16,12 @@ CXXFLAGS = -O0 -g $(H5FLAGS)
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FFLAGS = $(CXXFLAGS)
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FFLAGS = $(CXXFLAGS)
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INCLUDE = -I $(INC_DIR)/
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INCLUDE = -I $(INC_DIR)/
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DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
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DEPS_CXX = $(OBJ_DIR)/SM_Maponi.o \
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$(OBJ_DIR)/SM_MaponiA3S.o \
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$(OBJ_DIR)/SM_Standard.o \
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$(OBJ_DIR)/SM_Standard.o \
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$(OBJ_DIR)/SM_Helpers.o
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$(OBJ_DIR)/SM_Helpers.o
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DEPS_F = $(DEPS_CXX) \
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DEPS_F = $(DEPS_CXX) \
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$(OBJ_DIR)/SM_mod.o \
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$(OBJ_DIR)/finterface_mod.o \
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$(OBJ_DIR)/Helpers_mod.o
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$(OBJ_DIR)/helpers_mod.o
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FLIBS = -lstdc++
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FLIBS = -lstdc++
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SRC_DIR := src
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SRC_DIR := src
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@ -127,3 +127,53 @@ template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) {
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}
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}
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return true;
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return true;
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}
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}
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template <typename T> T norm_max(T * A, unsigned int Dim) {
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T res = 0;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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T delta = A[i * Dim + j];
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delta = fabs(delta);
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if (delta > res) {
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res = delta;
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}
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}
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}
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return res;
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}
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template <typename T> T norm_frobenius2(T * A, unsigned int Dim) {
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T res = 0;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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T delta = A[i * Dim + j];
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res += delta*delta;
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}
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}
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return res;
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}
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template <typename T> T residual_max(T * A, unsigned int Dim) {
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T res = 0;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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T delta = A[i * Dim + j] - (i == j);
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delta = fabs(delta);
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if (delta > res) {
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res = delta;
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}
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}
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}
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return res;
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}
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template <typename T> T residual_frobenius2(T * A, unsigned int Dim) {
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T res = 0;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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T delta = A[i * Dim + j] - (i == j);
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res += delta*delta;
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}
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}
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return res;
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}
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8
include/SM_Maponi.hpp
Normal file
8
include/SM_Maponi.hpp
Normal file
@ -0,0 +1,8 @@
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// P. Maponi Algorithm 3
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void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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// P. Maponi Algorithm 3 with J. Slagel splitting
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// http://hdl.handle.net/10919/52966
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void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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@ -1,2 +0,0 @@
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void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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@ -1,2 +0,0 @@
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void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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@ -45,6 +45,7 @@ case $ENV in
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*)
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*)
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echo "Unknown environment descriptor given."
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echo "Unknown environment descriptor given."
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu}"
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu}"
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echo "Usage: source smvars.sh {intel | llvm | vfc | gnu} [threshold]"
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return 1
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return 1
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;;
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;;
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esac
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esac
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@ -1,17 +1,146 @@
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// SM-MaponiA3_f.cpp
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// SM_Maponi.cpp
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// Algorithm 3 from P. Maponi,
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// Algorithm 3 from P. Maponi,
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// p. 283, doi:10.1016/j.laa.2006.07.007
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// p. 283, doi:10.1016/j.laa.2006.07.007
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#include "SM_MaponiA3S.hpp"
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#include "SM_Maponi.hpp"
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#include "SM_Helpers.hpp"
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#include "SM_Helpers.hpp"
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// #define DEBUG
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// #define DEBUG
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void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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double *Updates, unsigned int *Updates_index) {
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std::cerr << "Called MaponiA3 with " << N_updates << " updates" << std::endl;
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/*
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DECLARE AND INITIALISE ARRAYS
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*/
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unsigned int k, l, i, j, component;
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unsigned int *p = new unsigned int[N_updates + 1]{0};
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double alpha, beta;
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double *Al = new double[Dim * Dim];
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double *next = new double[Dim * Dim]{0};
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double *last = Slater_inv, *tmp;
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// Populate update-order vector
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for (i = 0; i < N_updates; i++) {
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p[i + 1] = i + 1;
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}
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// Declare auxiliary solution matrix ylk[N_updates][N_updates+1][Dim]
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double ***ylk = new double **[N_updates];
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for (l = 0; l < N_updates; l++) {
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ylk[l] = new double *[N_updates + 1];
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for (k = 0; k < N_updates + 1; k++) {
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ylk[l][k] = new double[Dim + 1]{0};
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}
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}
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/*
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START ALGORITHM
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*/
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// Calculate the {y_{0,k}}
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for (k = 1; k < N_updates + 1; k++) {
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#ifdef DEBUG
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std::cerr << "Compute y0k: " << std::endl;
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std::cerr << "ylk[0][" << k << "][:]";
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std::cerr << std::endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i - 1) * Dim + (j - 1)] *
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Updates[(k - 1) * Dim + (j - 1)];
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}
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}
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#ifdef DEBUG
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showVector(ylk[0][k], Dim, "");
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#endif
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}
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// Calculate the {y_{l,k}} from the {y_{0,k}}
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for (l = 0; l < N_updates; l++) {
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#ifdef DEBUG
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std::cerr << "In outer compute-ylk-loop: l = " << l << std::endl;
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std::cerr << std::endl;
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#endif
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// For given l select intermediate update with largest break-down val
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selectLargestDenominator(l, N_updates, Updates_index, p, ylk);
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// Select component and comp. bd-condition.
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component = Updates_index[p[l + 1] - 1];
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beta = 1 + ylk[l][p[l + 1]][component];
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#ifdef DEBUG
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std::cerr << "p[l+1] = " << p[l + 1] << std::endl;
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std::cerr << "component = " << component << std::endl;
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std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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<< "] = " << beta << std::endl;
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std::cerr << std::endl;
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#endif
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if (fabs(beta) < threshold()) {
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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}
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double ibeta = 1.0 / beta;
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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std::cerr << "Compute intermediate update to Slater_inv" << std::endl;
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std::cerr << "component = " << component << std::endl;
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std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
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<< "]" << std::endl;
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std::cerr << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
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<< std::endl;
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std::cerr << std::endl;
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#endif
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i * Dim + j] =
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(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
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}
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}
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matMul(Al, last, next, Dim);
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tmp = next;
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next = last;
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last = tmp;
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#ifdef DEBUG
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showMatrix(last, Dim, "last");
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#endif
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// For given l != 0 compute the next {y_{l,k}}
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for (k = l + 2; k < N_updates + 1; k++) {
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alpha = ylk[l][p[k]][component] * ibeta;
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#ifdef DEBUG
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std::cerr << "Inside k-loop: k = " << k << std::endl;
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std::cerr << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
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std::cerr << std::endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
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}
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}
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}
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memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
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/*
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CLEANUP MEMORY
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*/
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for (l = 0; l < N_updates; l++) {
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for (k = 0; k < N_updates + 1; k++) {
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delete[] ylk[l][k];
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}
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delete[] ylk[l];
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}
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delete[] Al, next, p, ylk;
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}
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void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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std::cerr << "Called MaponiA3S with " << N_updates << " updates" << std::endl;
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/*
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/*
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DECLARE AND INITIALISE ARRAYS
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DECLARE AND INITIALISE ARRAYS
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*/
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*/
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showVector(Updates_index, Dim, "Updates_index");
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unsigned int k, l, i, j, component;
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unsigned int k, l, i, j, component;
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unsigned int *p = new unsigned int[N_updates + 1]{0};
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unsigned int *p = new unsigned int[N_updates + 1]{0};
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double alpha, beta;
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double alpha, beta;
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@ -40,7 +169,6 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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/*
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/*
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START ALGORITHM
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START ALGORITHM
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*/
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*/
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showMatrix(Slater_inv, Dim, "S^{-1}");
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// Calculate the y_{0,k} = S_0^{-1} u_k
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// Calculate the y_{0,k} = S_0^{-1} u_k
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for (k = 1; k < N_updates + 1; k++) {
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for (k = 1; k < N_updates + 1; k++) {
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@ -81,27 +209,17 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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std::cerr << std::endl;
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std::cerr << std::endl;
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#endif
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#endif
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if (fabs(beta) < threshold()) {
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if (fabs(beta) < threshold()) {
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#ifdef DEBUG
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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std::cerr << "Breakdown condition triggered at l = " << l << " and component "<< component
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<< std::endl;
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<< std::endl;
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#endif
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for (unsigned int i = 1; i < Dim + 1; i++) {
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for (unsigned int i = 1; i < Dim + 1; i++) {
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std::cout << "Let's split..." << std::endl;
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ylk[l][p[l + 1]][i] *= 0.5;
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ylk[l][p[l + 1]][i] *= 0.5;
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// later_updates[later * Dim + i - 1] = ylk[l][p[l + 1]][i]; // Updates[l * Dim + i] * 0.5;
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later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5;
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later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5;
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}
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}
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later_index[later] = Updates_index[p[l + 1] - 1];
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later_index[later] = Updates_index[p[l + 1] - 1];
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std::cout << "Later = " << later << std::endl;
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later++;
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later++;
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std::cout << "Later = " << later << std::endl;
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beta = 1 + ylk[l][p[l + 1]][component];
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beta = 1 + ylk[l][p[l + 1]][component];
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std::cout << "New beta is: " << beta << std::endl;
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}
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}
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double ibeta = 1.0 / beta;
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double ibeta = 1.0 / beta;
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showVector(ylk[l][p[l + 1]], Dim+1, "");
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showVector(later_updates+(Dim*0), Dim, "later_updateds");
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// Compute intermediate update to Slater_inv
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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#ifdef DEBUG
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@ -135,7 +253,6 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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for (i = 1; i < Dim + 1; i++) {
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for (i = 1; i < Dim + 1; i++) {
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ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
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ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
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}
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}
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showVector(ylk[l + 1][p[k]], Dim+1, "");
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}
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}
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}
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}
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memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
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memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
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@ -153,12 +270,18 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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delete[] Al, next, p, ylk;
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delete[] Al, next, p, ylk;
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if (later > 0) {
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if (later > 0) {
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std::cerr << "Entering recursive loop with " << later << " updates" << std::endl;
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std::cout << later_index[0] << std::endl;
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MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
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MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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}
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}
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extern "C" {
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void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
|
||||||
|
unsigned int **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,
|
@ -1,142 +0,0 @@
|
|||||||
// SM-MaponiA3_f.cpp
|
|
||||||
// Algorithm 3 from P. Maponi,
|
|
||||||
// p. 283, doi:10.1016/j.laa.2006.07.007
|
|
||||||
#include "SM_MaponiA3.hpp"
|
|
||||||
#include "SM_Helpers.hpp"
|
|
||||||
|
|
||||||
// #define DEBUG
|
|
||||||
|
|
||||||
void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
|
||||||
double *Updates, unsigned int *Updates_index) {
|
|
||||||
|
|
||||||
/*
|
|
||||||
DECLARE AND INITIALISE ARRAYS
|
|
||||||
*/
|
|
||||||
|
|
||||||
unsigned int k, l, i, j, component;
|
|
||||||
unsigned int *p = new unsigned int[N_updates + 1]{0};
|
|
||||||
double alpha, beta;
|
|
||||||
double *Al = new double[Dim * Dim];
|
|
||||||
double *next = new double[Dim * Dim]{0};
|
|
||||||
double *last = Slater_inv, *tmp;
|
|
||||||
|
|
||||||
// Populate update-order vector
|
|
||||||
for (i = 0; i < N_updates; i++) {
|
|
||||||
p[i + 1] = i + 1;
|
|
||||||
}
|
|
||||||
|
|
||||||
// Declare auxiliary solution matrix ylk[N_updates][N_updates+1][Dim]
|
|
||||||
double ***ylk = new double **[N_updates];
|
|
||||||
for (l = 0; l < N_updates; l++) {
|
|
||||||
ylk[l] = new double *[N_updates + 1];
|
|
||||||
for (k = 0; k < N_updates + 1; k++) {
|
|
||||||
ylk[l][k] = new double[Dim + 1]{0};
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
/*
|
|
||||||
START ALGORITHM
|
|
||||||
*/
|
|
||||||
|
|
||||||
// Calculate the {y_{0,k}}
|
|
||||||
for (k = 1; k < N_updates + 1; k++) {
|
|
||||||
#ifdef DEBUG
|
|
||||||
std::cout << "Compute y0k: " << std::endl;
|
|
||||||
std::cout << "ylk[0][" << k << "][:]";
|
|
||||||
std::cout << std::endl;
|
|
||||||
#endif
|
|
||||||
for (i = 1; i < Dim + 1; i++) {
|
|
||||||
for (j = 1; j < Dim + 1; j++) {
|
|
||||||
ylk[0][k][i] += Slater_inv[(i - 1) * Dim + (j - 1)] *
|
|
||||||
Updates[(k - 1) * Dim + (j - 1)];
|
|
||||||
}
|
|
||||||
}
|
|
||||||
#ifdef DEBUG
|
|
||||||
showVector(ylk[0][k], Dim, "");
|
|
||||||
#endif
|
|
||||||
}
|
|
||||||
|
|
||||||
// Calculate the {y_{l,k}} from the {y_{0,k}}
|
|
||||||
for (l = 0; l < N_updates; l++) {
|
|
||||||
#ifdef DEBUG
|
|
||||||
std::cout << "In outer compute-ylk-loop: l = " << l << std::endl;
|
|
||||||
std::cout << std::endl;
|
|
||||||
#endif
|
|
||||||
|
|
||||||
// For given l select intermediate update with largest break-down val
|
|
||||||
selectLargestDenominator(l, N_updates, Updates_index, p, ylk);
|
|
||||||
|
|
||||||
// Select component and comp. bd-condition.
|
|
||||||
component = Updates_index[p[l + 1] - 1];
|
|
||||||
beta = 1 + ylk[l][p[l + 1]][component];
|
|
||||||
#ifdef DEBUG
|
|
||||||
std::cout << "p[l+1] = " << p[l + 1] << std::endl;
|
|
||||||
std::cout << "component = " << component << std::endl;
|
|
||||||
std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
|
|
||||||
<< "] = " << beta << std::endl;
|
|
||||||
std::cout << std::endl;
|
|
||||||
#endif
|
|
||||||
if (fabs(beta) < threshold()) {
|
|
||||||
std::cerr << "Break-down occured." << std::endl;
|
|
||||||
}
|
|
||||||
double ibeta = 1.0 / beta;
|
|
||||||
|
|
||||||
// Compute intermediate update to Slater_inv
|
|
||||||
#ifdef DEBUG
|
|
||||||
std::cout << "Compute intermediate update to Slater_inv" << std::endl;
|
|
||||||
std::cout << "component = " << component << std::endl;
|
|
||||||
std::cout << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
|
|
||||||
<< "]" << std::endl;
|
|
||||||
std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
|
|
||||||
<< std::endl;
|
|
||||||
std::cout << std::endl;
|
|
||||||
#endif
|
|
||||||
for (i = 0; i < Dim; i++) {
|
|
||||||
for (j = 0; j < Dim; j++) {
|
|
||||||
Al[i * Dim + j] =
|
|
||||||
(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
matMul(Al, last, next, Dim);
|
|
||||||
tmp = next;
|
|
||||||
next = last;
|
|
||||||
last = tmp;
|
|
||||||
#ifdef DEBUG
|
|
||||||
showMatrix(last, Dim, "last");
|
|
||||||
#endif
|
|
||||||
|
|
||||||
// For given l != 0 compute the next {y_{l,k}}
|
|
||||||
for (k = l + 2; k < N_updates + 1; k++) {
|
|
||||||
alpha = ylk[l][p[k]][component] * ibeta;
|
|
||||||
#ifdef DEBUG
|
|
||||||
std::cout << "Inside k-loop: k = " << k << std::endl;
|
|
||||||
std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
|
|
||||||
std::cout << std::endl;
|
|
||||||
#endif
|
|
||||||
for (i = 1; i < Dim + 1; i++) {
|
|
||||||
ylk[l + 1][p[k]][i] = ylk[l][p[k]][i] - alpha * ylk[l][p[l + 1]][i];
|
|
||||||
}
|
|
||||||
}
|
|
||||||
}
|
|
||||||
memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
|
|
||||||
|
|
||||||
/*
|
|
||||||
CLEANUP MEMORY
|
|
||||||
*/
|
|
||||||
|
|
||||||
for (l = 0; l < N_updates; l++) {
|
|
||||||
for (k = 0; k < N_updates + 1; k++) {
|
|
||||||
delete[] ylk[l][k];
|
|
||||||
}
|
|
||||||
delete[] ylk[l];
|
|
||||||
}
|
|
||||||
delete[] Al, next, p, ylk;
|
|
||||||
}
|
|
||||||
|
|
||||||
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);
|
|
||||||
}
|
|
||||||
}
|
|
@ -50,7 +50,7 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
|||||||
// http://hdl.handle.net/10919/52966
|
// http://hdl.handle.net/10919/52966
|
||||||
void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
void SM2(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 SM2 with updates " << N_updates << std::endl;
|
std::cerr << "Called SM2 with " << N_updates << " updates" << std::endl;
|
||||||
double C[Dim];
|
double C[Dim];
|
||||||
double D[Dim];
|
double D[Dim];
|
||||||
|
|
||||||
@ -110,7 +110,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
|||||||
// Sherman Morrison, leaving zero denominators for later
|
// Sherman Morrison, leaving zero denominators for later
|
||||||
void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
void SM3(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 SM3 with updates " << N_updates << std::endl;
|
std::cerr << "Called SM3 with " << N_updates << " updates" << std::endl;
|
||||||
double C[Dim];
|
double C[Dim];
|
||||||
double D[Dim];
|
double D[Dim];
|
||||||
|
|
||||||
@ -176,7 +176,7 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
|||||||
// 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 updates " << N_updates << std::endl;
|
std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl;
|
||||||
double C[Dim];
|
double C[Dim];
|
||||||
double D[Dim];
|
double D[Dim];
|
||||||
|
|
||||||
@ -254,6 +254,7 @@ extern "C" {
|
|||||||
unsigned int **Updates_index) {
|
unsigned int **Updates_index) {
|
||||||
SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
|
||||||
}
|
}
|
||||||
|
|
||||||
void SM4_f(double **linSlater_inv, unsigned int *Dim,
|
void SM4_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) {
|
||||||
|
@ -1,5 +1,5 @@
|
|||||||
// main.cpp
|
// main.cpp
|
||||||
#include "SM_MaponiA3.hpp"
|
#include "SM_Maponi.hpp"
|
||||||
#include "SM_Helpers.hpp"
|
#include "SM_Helpers.hpp"
|
||||||
|
|
||||||
int main() {
|
int main() {
|
||||||
|
@ -12,7 +12,8 @@ ALGO=$1
|
|||||||
START=$2
|
START=$2
|
||||||
STOP=$3
|
STOP=$3
|
||||||
BLOCKSIZE=329
|
BLOCKSIZE=329
|
||||||
TOLERANCE=1e-3
|
#TOLERANCE=1e-3
|
||||||
|
TOLERANCE=$4
|
||||||
|
|
||||||
BLOCKS=$((STOP / BLOCKSIZE))
|
BLOCKS=$((STOP / BLOCKSIZE))
|
||||||
LEFT=$((STOP % BLOCKSIZE))
|
LEFT=$((STOP % BLOCKSIZE))
|
||||||
|
@ -1,39 +1,15 @@
|
|||||||
#include "hdf5/serial/hdf5.h"
|
#include "hdf5/serial/hdf5.h"
|
||||||
#include "hdf5/serial/H5Cpp.h"
|
#include "hdf5/serial/H5Cpp.h"
|
||||||
|
|
||||||
#include "SM_MaponiA3.hpp"
|
#include "SM_Maponi.hpp"
|
||||||
#include "SM_MaponiA3S.hpp"
|
|
||||||
#include "SM_Standard.hpp"
|
#include "SM_Standard.hpp"
|
||||||
#include "SM_Helpers.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" );
|
||||||
|
|
||||||
double residual_max(double * A, unsigned int Dim) {
|
|
||||||
double max = 0.0;
|
|
||||||
for (unsigned int i = 0; i < Dim; i++) {
|
|
||||||
for (unsigned int j = 0; j < Dim; j++) {
|
|
||||||
double delta = (A[i * Dim + j] - (i == j));
|
|
||||||
delta = abs(delta);
|
|
||||||
if (delta > max) max = delta;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
return max;
|
|
||||||
}
|
|
||||||
|
|
||||||
double residual2(double * A, unsigned int Dim) {
|
|
||||||
double res = 0.0;
|
|
||||||
for (unsigned int i = 0; i < Dim; i++) {
|
|
||||||
for (unsigned int j = 0; j < Dim; j++) {
|
|
||||||
double delta = (A[i * Dim + j] - (i == j));
|
|
||||||
res += delta*delta;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
return res;
|
|
||||||
}
|
|
||||||
|
|
||||||
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);
|
||||||
@ -92,8 +68,6 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
|||||||
showMatrix(u, dim, "Updates");
|
showMatrix(u, dim, "Updates");
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if (version == "maponia3") {
|
if (version == "maponia3") {
|
||||||
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
|
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||||
} else if (version == "maponia3s") {
|
} else if (version == "maponia3s") {
|
||||||
@ -124,7 +98,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
|||||||
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 = residual2(res, dim);
|
double res2 = residual_frobenius2(res, dim);
|
||||||
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
|
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
|
||||||
|
|
||||||
#ifdef DEBUG
|
#ifdef DEBUG
|
||||||
|
@ -11,7 +11,7 @@
|
|||||||
#include <sstream>
|
#include <sstream>
|
||||||
|
|
||||||
|
|
||||||
#include "SM_MaponiA3.hpp"
|
#include "SM_Maponi.hpp"
|
||||||
#include "SM_Standard.hpp"
|
#include "SM_Standard.hpp"
|
||||||
#include "SM_Helpers.hpp"
|
#include "SM_Helpers.hpp"
|
||||||
#include "vfc_probe.h"
|
#include "vfc_probe.h"
|
||||||
@ -21,29 +21,6 @@ using namespace H5;
|
|||||||
|
|
||||||
const H5std_string FILE_NAME( "datasets/ci_dataset.hdf5" );
|
const H5std_string FILE_NAME( "datasets/ci_dataset.hdf5" );
|
||||||
|
|
||||||
double residual_max(double * A, unsigned int Dim) {
|
|
||||||
double max = 0.0;
|
|
||||||
for (unsigned int i = 0; i < Dim; i++) {
|
|
||||||
for (unsigned int j = 0; j < Dim; j++) {
|
|
||||||
double delta = (A[i * Dim + j] - (i == j));
|
|
||||||
delta = abs(delta);
|
|
||||||
if (delta > max) max = delta;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
return max;
|
|
||||||
}
|
|
||||||
|
|
||||||
double residual2(double * A, unsigned int Dim) {
|
|
||||||
double res = 0.0;
|
|
||||||
for (unsigned int i = 0; i < Dim; i++) {
|
|
||||||
for (unsigned int j = 0; j < Dim; j++) {
|
|
||||||
double delta = (A[i * Dim + j] - (i == j));
|
|
||||||
res += delta*delta;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
return res;
|
|
||||||
}
|
|
||||||
|
|
||||||
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);
|
||||||
@ -56,7 +33,6 @@ void read_double(H5File file, std::string key, double * data) {
|
|||||||
ds.close();
|
ds.close();
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
/* Return a vector containing all cycles to execute by reading a data file */
|
/* Return a vector containing all cycles to execute by reading a data file */
|
||||||
std::vector<int> get_cycles_list(std::string path) {
|
std::vector<int> get_cycles_list(std::string path) {
|
||||||
std::ifstream file_stream(path);
|
std::ifstream file_stream(path);
|
||||||
@ -157,7 +133,7 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
|
|||||||
bool ok = is_identity(res, dim, 1e-3);
|
bool ok = is_identity(res, dim, 1e-3);
|
||||||
|
|
||||||
double res_max = residual_max(res, dim);
|
double res_max = residual_max(res, dim);
|
||||||
double res2 = residual2(res, dim);
|
double res2 = residual_frobenius2(res, dim);
|
||||||
|
|
||||||
#ifdef DEBUG
|
#ifdef DEBUG
|
||||||
showMatrix(res, dim, "Result");
|
showMatrix(res, dim, "Result");
|
||||||
|
Loading…
Reference in New Issue
Block a user