mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-11-04 21:24:09 +01:00
Preped files, headers, functions, test_h5 and Makefiles for MaponiA3S.
This commit is contained in:
Francois Coppens
parent
7399010a42
commit
1201718f28
8
Makefile
8
Makefile
@ -28,7 +28,10 @@ FLIBS = -lstdc++
|
||||
|
||||
## Includes and dependencies
|
||||
INCLUDE = -I $(INC_DIR)/
|
||||
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o $(OBJ_DIR)/SM_Standard.o $(OBJ_DIR)/SM_Helpers.o
|
||||
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
|
||||
$(OBJ_DIR)/SM_MaponiA3S.o \
|
||||
$(OBJ_DIR)/SM_Standard.o \
|
||||
$(OBJ_DIR)/SM_Helpers.o
|
||||
DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
|
||||
|
||||
## Directory structure
|
||||
@ -90,6 +93,9 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
|
||||
$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
|
||||
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
|
||||
|
||||
$(OBJ_DIR)/SM_MaponiA3S.o: $(SRC_DIR)/SM_MaponiA3S.cpp $(INC_DIR)/* | $(OBJ_DIR)
|
||||
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
|
||||
|
||||
$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
|
||||
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
|
||||
|
||||
|
||||
@ -9,7 +9,10 @@ CXXFLAGS = -O0 -g $(H5FLAGS)
|
||||
FFLAGS = -O0 -g $(H5FLAGS)
|
||||
|
||||
INCLUDE = -I $(INC_DIR)/
|
||||
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o $(OBJ_DIR)/SM_Standard.o $(OBJ_DIR)/SM_Helpers.o
|
||||
DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
|
||||
$(OBJ_DIR)/SM_MaponiA3S.o \
|
||||
$(OBJ_DIR)/SM_Standard.o \
|
||||
$(OBJ_DIR)/SM_Helpers.o
|
||||
DEPS_F = $(DEPS_CXX) $(OBJ_DIR)/SM_MaponiA3_mod.o $(OBJ_DIR)/Helpers_mod.o
|
||||
FLIBS = -lstdc++
|
||||
|
||||
@ -69,6 +72,9 @@ $(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
|
||||
$(OBJ_DIR)/SM_MaponiA3.o: $(SRC_DIR)/SM_MaponiA3.cpp $(INC_DIR)/* | $(OBJ_DIR)
|
||||
$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
|
||||
|
||||
$(OBJ_DIR)/SM_MaponiA3S.o: $(SRC_DIR)/SM_MaponiA3S.cpp $(INC_DIR)/* | $(OBJ_DIR)
|
||||
$(CXX) $(CXXFLAGS) -fPIC $(INCLUDE) -c -o $@ $<
|
||||
|
||||
$(OBJ_DIR)/SM_Standard.o: $(SRC_DIR)/SM_Standard.cpp $(INC_DIR)/* | $(OBJ_DIR)
|
||||
$(CXX) $(CXXFLAGS) -fPIC $(ARCH) $(INCLUDE) -c -o $@ $<
|
||||
|
||||
|
||||
3
include/SM_MaponiA3S.hpp
Normal file
3
include/SM_MaponiA3S.hpp
Normal file
@ -0,0 +1,3 @@
|
||||
void MaponiA3S(double *Slater_inv, unsigned int Dim,
|
||||
unsigned int N_updates, double *Updates,
|
||||
unsigned int *Updates_index);
|
||||
146
src/SM_MaponiA3S.cpp
Normal file
146
src/SM_MaponiA3S.cpp
Normal file
@ -0,0 +1,146 @@
|
||||
// SM-MaponiA3_f.cpp
|
||||
// Algorithm 3 from P. Maponi,
|
||||
// p. 283, doi:10.1016/j.laa.2006.07.007
|
||||
#include "SM_MaponiA3S.hpp"
|
||||
#include "SM_Helpers.hpp"
|
||||
|
||||
// #define DEBUG
|
||||
|
||||
void MaponiA3S(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) < 1e-3) {
|
||||
std::cerr << "Break-down occured." << std::endl;
|
||||
}
|
||||
|
||||
// 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] / beta;
|
||||
}
|
||||
}
|
||||
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] / beta;
|
||||
#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;
|
||||
}
|
||||
|
||||
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);
|
||||
}
|
||||
}
|
||||
@ -2,6 +2,7 @@
|
||||
#include "hdf5/serial/H5Cpp.h"
|
||||
|
||||
#include "SM_MaponiA3.hpp"
|
||||
#include "SM_MaponiA3S.hpp"
|
||||
#include "SM_Standard.hpp"
|
||||
#include "SM_Helpers.hpp"
|
||||
|
||||
@ -89,6 +90,8 @@ int test_cycle(H5File file, int cycle, std::string version) {
|
||||
|
||||
if (version == "maponia3") {
|
||||
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
} else if (version == "maponia3s") {
|
||||
MaponiA3S(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") {
|
||||
|
||||
Loading…
Reference in New Issue
Block a user