TREX/Sherman-Morrison
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* Added SM{1,2,3} algorithms to Fortran module

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* Deleted final ylk array in MaponiA3(S)
* Output of Valgrind seem to suggest there are no major memory problems.
This commit is contained in:
Francois Coppens 2021-04-20 16:08:09 +02:00
parent fb3ed9ce0c
commit e3815267fb
10 changed files with 83 additions and 25 deletions
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2
Makefile
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@ -34,7 +34,7 @@ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
$(OBJ_DIR)/SM_Standard.o \
$(OBJ_DIR)/SM_Helpers.o
DEPS_F = $(DEPS_CXX) \
$(OBJ_DIR)/SM_MaponiA3_mod.o \
$(OBJ_DIR)/SM_mod.o \
$(OBJ_DIR)/Helpers_mod.o
## Directory structure

2
Makefile.verificarlo
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@ -21,7 +21,7 @@ DEPS_CXX = $(OBJ_DIR)/SM_MaponiA3.o \
$(OBJ_DIR)/SM_Standard.o \
$(OBJ_DIR)/SM_Helpers.o
DEPS_F = $(DEPS_CXX) \
$(OBJ_DIR)/SM_MaponiA3_mod.o \
$(OBJ_DIR)/SM_mod.o \
$(OBJ_DIR)/Helpers_mod.o
FLIBS = -lstdc++

2
src/SM_MaponiA3.cpp
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@ -130,7 +130,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
delete[] ylk[l];
}
delete[] Al, next, p;
delete[] Al, next, p, ylk;
}
extern "C" {

4
src/SM_MaponiA3S.cpp
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@ -4,7 +4,7 @@
#include "SM_MaponiA3S.hpp"
#include "SM_Helpers.hpp"
// #define DEBUG
#define DEBUG
void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *Updates, unsigned int *Updates_index) {
@ -139,7 +139,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
delete[] ylk[l];
}
delete[] Al, next, p;
delete[] Al, next, p, ylk;
if (later > 0) {
std::cout << "Entering recursive loop with " << l << " updates" << std::endl;

12
src/SM_MaponiA3_mod.f90
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@ -1,12 +0,0 @@
module Sherman_Morrison
use, intrinsic :: iso_c_binding, only : c_int, c_double
interface
subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
use, intrinsic :: iso_c_binding, only : c_int, c_double
integer(c_int), intent(in) :: dim, n_updates
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
end subroutine MaponiA3
end interface
end module Sherman_Morrison

20
src/SM_Standard.cpp
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@ -170,3 +170,23 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
SM3(Slater_inv, Dim, later, later_updates, later_index);
}
}
extern "C" {
void SM1_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
void SM2_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
void SM3_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) {
SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
}
}

40
src/SM_mod.f90 Normal file
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@ -0,0 +1,40 @@
module Sherman_Morrison
use, intrinsic :: iso_c_binding, only : c_int, c_double
interface
subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
use, intrinsic :: iso_c_binding, only : c_int, c_double
integer(c_int), intent(in) :: dim, n_updates
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
end subroutine MaponiA3
subroutine MaponiA3S(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3S_f")
use, intrinsic :: iso_c_binding, only : c_int, c_double
integer(c_int), intent(in) :: dim, n_updates
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
end subroutine MaponiA3S
subroutine SM1(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="SM1_f")
use, intrinsic :: iso_c_binding, only : c_int, c_double
integer(c_int), intent(in) :: dim, n_updates
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
end subroutine SM1
subroutine SM2(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="SM2_f")
use, intrinsic :: iso_c_binding, only : c_int, c_double
integer(c_int), intent(in) :: dim, n_updates
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
end subroutine SM2
subroutine SM3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="SM3_f")
use, intrinsic :: iso_c_binding, only : c_int, c_double
integer(c_int), intent(in) :: dim, n_updates
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
end subroutine SM3
end interface
end module Sherman_Morrison

4
tests/QMCChem_dataset_test.f90
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@ -57,12 +57,12 @@ program QMCChem_dataset_test
!! S_inv needs to be transposed first before it
!! goes to MaponiA3
call Transpose(S_inv, S_inv_t, dim)
call MaponiA3(S_inv_t, dim, n_updates, U, Updates_index)
! call MaponiA3S(S_inv_t, dim, n_updates, U, Updates_index)
call SM2(S_inv_t, dim, n_updates, U, Updates_index)
!! S_inv_t needs to be transposed back before it
!! can be multiplied with S to test unity
call Transpose(S_inv_t, S_inv, dim)
!! Write new S and S_inv to file for check in Octave
open(unit = 4000, file = "Slater.dat")
open(unit = 5000, file = "Slater_inv.dat")

2
tests/test_h5.cpp
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@ -61,7 +61,6 @@ int test_cycle(H5File file, int cycle, std::string version) {
double * slater_inverse = new double[dim*dim];
read_double(file, group + "/slater_inverse", slater_inverse);
//slater_inverse = transpose(slater_inverse, dim);
unsigned int * col_update_index = new unsigned int[nupdates];
read_int(file, group + "/col_update_index", col_update_index);
@ -80,6 +79,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
showMatrix(slater_inverse, dim, "OLD Inverse");
#endif
// Transform replacement updates in 'updates[]' into additive updates in 'u[]'
for (j = 0; j < nupdates; j++) {
for (i = 0; i < dim; i++) {
col = col_update_index[j];

10
todo.txt Normal file
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@ -0,0 +1,10 @@
-=={TODO}==-
* Looking at the eigenvalues of the intermediate matrix after a problematic update is
* plotting the ratio of the moduli of the maximum and the minimum eigenvalues of
* Use valgrind to find the problem with MaponiA3S
* Contact Claudia if she would be interested in sharing datasets from Champ to test with SM
* Make a representative selection of update cycles for presentatoin puroses