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https://github.com/TREX-CoE/Sherman-Morrison.git
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* Added SM{1,2,3} algorithms to Fortran module
* Deleted final ylk array in MaponiA3(S) * Output of Valgrind seem to suggest there are no major memory problems.
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2
Makefile
2
Makefile
@ -34,7 +34,7 @@ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
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$(OBJ_DIR)/SM_Standard.o \
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$(OBJ_DIR)/SM_Helpers.o
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DEPS_F = $(DEPS_CXX) \
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$(OBJ_DIR)/SM_MaponiA3_mod.o \
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$(OBJ_DIR)/SM_mod.o \
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$(OBJ_DIR)/Helpers_mod.o
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## Directory structure
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@ -21,7 +21,7 @@ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
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$(OBJ_DIR)/SM_Standard.o \
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$(OBJ_DIR)/SM_Helpers.o
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DEPS_F = $(DEPS_CXX) \
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$(OBJ_DIR)/SM_MaponiA3_mod.o \
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$(OBJ_DIR)/SM_mod.o \
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$(OBJ_DIR)/Helpers_mod.o
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FLIBS = -lstdc++
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@ -130,13 +130,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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delete[] ylk[l];
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}
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delete[] Al, next, p;
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delete[] Al, next, p, ylk;
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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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void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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}
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}
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@ -4,7 +4,7 @@
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#include "SM_MaponiA3S.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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double *Updates, unsigned int *Updates_index) {
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@ -139,7 +139,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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delete[] ylk[l];
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}
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delete[] Al, next, p;
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delete[] Al, next, p, ylk;
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if (later > 0) {
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std::cout << "Entering recursive loop with " << l << " updates" << std::endl;
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@ -1,12 +0,0 @@
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module Sherman_Morrison
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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interface
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subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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integer(c_int), intent(in) :: dim, n_updates
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integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
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real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
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real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
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end subroutine MaponiA3
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end interface
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end module Sherman_Morrison
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@ -170,3 +170,23 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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SM3(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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extern "C" {
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void SM1_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM2_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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}
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40
src/SM_mod.f90
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40
src/SM_mod.f90
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@ -0,0 +1,40 @@
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module Sherman_Morrison
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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interface
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subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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integer(c_int), intent(in) :: dim, n_updates
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integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
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real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
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real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
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end subroutine MaponiA3
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subroutine MaponiA3S(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3S_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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integer(c_int), intent(in) :: dim, n_updates
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integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
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real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
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real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
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end subroutine MaponiA3S
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subroutine SM1(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="SM1_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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integer(c_int), intent(in) :: dim, n_updates
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integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
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real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
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real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
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end subroutine SM1
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subroutine SM2(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="SM2_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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integer(c_int), intent(in) :: dim, n_updates
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integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
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real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
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real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
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end subroutine SM2
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subroutine SM3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="SM3_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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integer(c_int), intent(in) :: dim, n_updates
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integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
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real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
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real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
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end subroutine SM3
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end interface
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end module Sherman_Morrison
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@ -57,12 +57,12 @@ program QMCChem_dataset_test
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!! S_inv needs to be transposed first before it
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!! goes to MaponiA3
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call Transpose(S_inv, S_inv_t, dim)
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call MaponiA3(S_inv_t, dim, n_updates, U, Updates_index)
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! call MaponiA3S(S_inv_t, dim, n_updates, U, Updates_index)
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call SM2(S_inv_t, dim, n_updates, U, Updates_index)
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!! S_inv_t needs to be transposed back before it
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!! can be multiplied with S to test unity
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call Transpose(S_inv_t, S_inv, dim)
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!! Write new S and S_inv to file for check in Octave
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open(unit = 4000, file = "Slater.dat")
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open(unit = 5000, file = "Slater_inv.dat")
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@ -61,7 +61,6 @@ int test_cycle(H5File file, int cycle, std::string version) {
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double * slater_inverse = new double[dim*dim];
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read_double(file, group + "/slater_inverse", slater_inverse);
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//slater_inverse = transpose(slater_inverse, dim);
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unsigned int * col_update_index = new unsigned int[nupdates];
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read_int(file, group + "/col_update_index", col_update_index);
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@ -80,6 +79,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
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showMatrix(slater_inverse, dim, "OLD Inverse");
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#endif
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// Transform replacement updates in 'updates[]' into additive updates in 'u[]'
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for (j = 0; j < nupdates; j++) {
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for (i = 0; i < dim; i++) {
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col = col_update_index[j];
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10
todo.txt
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10
todo.txt
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-=={TODO}==-
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* Looking at the eigenvalues of the intermediate matrix after a problematic update is
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* plotting the ratio of the moduli of the maximum and the minimum eigenvalues of
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* Use valgrind to find the problem with MaponiA3S
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* Contact Claudia if she would be interested in sharing datasets from Champ to test with SM
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* Make a representative selection of update cycles for presentatoin puroses
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