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Merge pull request #31 from fmgjcoppens/add/slagel_to_ma3

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Adding Slagel-splitting to Maponi algorithm 3
This commit is contained in:
François Coppens 2021-05-05 12:22:39 +02:00 committed by GitHub
commit ff1f5655e5
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GPG Key ID: 4AEE18F83AFDEB23
13 changed files with 197 additions and 86 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++

32
datasets/small/dataset.dat
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@ -1,5 +1,5 @@
#START_PACKET
#CYCLE_ID: 13
#CYCLE_ID: 1
#SLATER_MATRIX_DIM: 21
#NUPDATES: 3
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
@ -513,7 +513,7 @@
#END_PACKET
#START_PACKET
#CYCLE_ID: 8169
#CYCLE_ID: 2
#SLATER_MATRIX_DIM: 4
#NUPDATES: 2
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
@ -544,3 +544,31 @@
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_COMP_(04): -1.000000000000000E+00
#END_PACKET
#START_PACKET
#CYCLE_ID: 3
#SLATER_MATRIX_DIM: 3
#NUPDATES: 3
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
(01,01) 1.000000000000000E+00 1.000000000000000E+00
(01,02) 0.000000000000000E+00 0.000000000000000E+00
(01,03) 0.000000000000000E+00 0.000000000000000E+00
(02,01) 0.000000000000000E+00 0.000000000000000E+00
(02,02) 1.000000000000000E+00 1.000000000000000E+00
(02,03) 0.000000000000000E+00 0.000000000000000E+00
(03,01) 0.000000000000000E+00 0.000000000000000E+00
(03,02) 0.000000000000000E+00 0.000000000000000E+00
(03,03) -1.000000000000000E+00 -1.000000000000000E+00
#COL_UPDATE_INDEX: 1
#COL_UPDATE_COMP_(01): 1.000000000000000E+00
#COL_UPDATE_COMP_(02): 1.000000000000000E+00
#COL_UPDATE_COMP_(03): -1.000000000000000E+00
#COL_UPDATE_INDEX: 2
#COL_UPDATE_COMP_(01): 1.000000000000000E+00
#COL_UPDATE_COMP_(02): 1.000000000000000E+00
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
#COL_UPDATE_INDEX: 3
#COL_UPDATE_COMP_(01): 1.000000000000000E+00
#COL_UPDATE_COMP_(02): 0.000000000000000E+00
#COL_UPDATE_COMP_(03): -1.000000000000000E+00
#END_PACKET

BIN
datasets/small/dataset.hdf5
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17
src/SM_MaponiA3.cpp
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@ -79,6 +79,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
if (fabs(beta) < threshold()) {
std::cerr << "Break-down occured." << std::endl;
}
double ibeta = 1.0 / beta;
// Compute intermediate update to Slater_inv
#ifdef DEBUG
@ -93,7 +94,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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;
(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
}
}
matMul(Al, last, next, Dim);
@ -106,7 +107,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// 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;
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;
@ -129,13 +130,13 @@ 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" {
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);
}
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);
}
}

105
src/SM_MaponiA3S.cpp
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@ -11,7 +11,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
/*
DECLARE AND INITIALISE ARRAYS
*/
showVector(Updates_index, Dim, "Updates_index");
unsigned int k, l, i, j, component;
unsigned int *p = new unsigned int[N_updates + 1]{0};
double alpha, beta;
@ -19,6 +19,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *next = new double[Dim * Dim]{0};
double *last = Slater_inv, *tmp;
double later_updates[Dim * N_updates];
unsigned int later_index[N_updates];
unsigned int later = 0;
// Populate update-order vector
for (i = 0; i < N_updates; i++) {
p[i + 1] = i + 1;
@ -36,13 +40,14 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
/*
START ALGORITHM
*/
showMatrix(Slater_inv, Dim, "S^{-1}");
// Calculate the {y_{0,k}}
// Calculate the y_{0,k} = S_0^{-1} u_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;
std::cerr << "Compute y0k: " << std::endl;
std::cerr << "ylk[0][" << k << "][:]";
std::cerr << std::endl;
#endif
for (i = 1; i < Dim + 1; i++) {
for (j = 1; j < Dim + 1; j++) {
@ -51,15 +56,15 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
}
}
#ifdef DEBUG
showVector(ylk[0][k], Dim, "");
showVector(ylk[0][k], Dim+1, "");
#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;
std::cerr << "In outer compute-ylk-loop: l = " << l << std::endl;
std::cerr << std::endl;
#endif
// For given l select intermediate update with largest break-down val
@ -69,64 +74,68 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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
std::cerr << "p[l+1] = " << p[l + 1] << std::endl;
std::cerr << "component = " << component << std::endl;
std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
<< "] = " << beta << std::endl;
std::cout << std::endl;
std::cerr << std::endl;
#endif
if (fabs(beta) < threshold()) {
std::cerr << "Breakdown condition triggered at " << component
#ifdef DEBUG
std::cerr << "Breakdown condition triggered at l = " << l << " and component "<< component
<< std::endl;
// for (unsigned int i = 0; i < Dim; i++) {
// later_updates[later * Dim + i] = Updates[l * Dim + i] / 2.0;
// ylk[l][p[l + 1]][i] /= 2.0;
// }
// later_index[later] = Updates_index[l];
// later++;
// den = 1 + C[Updates_index[l] - 1];
// }
// double iden = 1 / den;
#endif
for (unsigned int i = 1; i < Dim + 1; i++) {
std::cout << "Let's split..." << std::endl;
ylk[l][p[l + 1]][i] *= 0.5;
// later_updates[later * Dim + i - 1] = ylk[l][p[l + 1]][i]; // Updates[l * Dim + i] * 0.5;
later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5;
}
later_index[later] = Updates_index[p[l + 1] - 1];
std::cout << "Later = " << later << std::endl;
later++;
std::cout << "Later = " << later << std::endl;
beta = 1 + ylk[l][p[l + 1]][component];
std::cout << "New beta is: " << beta << std::endl;
}
double ibeta = 1.0 / beta;
showVector(ylk[l][p[l + 1]], Dim+1, "");
showVector(later_updates+(Dim*0), Dim, "later_updateds");
// 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::cerr << "Compute intermediate update to Slater_inv" << std::endl;
std::cerr << "component = " << component << std::endl;
std::cerr << "beta = 1 + ylk[" << l << "][" << p[l + 1] << "][" << component
<< "]" << std::endl;
std::cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
std::cerr << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l + 1] << "][:]"
<< std::endl;
std::cout << std::endl;
std::cerr << 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;
(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
}
}
matMul(Al, last, next, Dim);
tmp = next;
next = last;
last = tmp;
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;
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;
std::cerr << "Inside k-loop: k = " << k << std::endl;
std::cerr << "ylk[" << l + 1 << "][" << p[k] << "][:]";
std::cerr << 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];
}
showVector(ylk[l + 1][p[k]], Dim+1, "");
}
}
memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
@ -141,13 +150,19 @@ 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::cerr << "Entering recursive loop with " << later << " updates" << std::endl;
std::cout << later_index[0] << std::endl;
MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
}
}
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);
}
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);
}
}

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

23
src/SM_Standard.cpp
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@ -162,7 +162,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
// If all the updates have failed, exit early with an error
if (later == N_updates) {
std::cerr << "SM3 cannot invert this matrix" << std::endl;
std::cerr << "SM3 cannot invert matrix." << std::endl;
showMatrix(Slater_inv, Dim, "Slater_inverse");
return;
}
// If some have failed, make a recursive call
@ -170,3 +171,23 @@ 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")

7
tests/run_test.sh
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@ -12,6 +12,7 @@ ALGO=$1
START=$2
STOP=$3
BLOCKSIZE=329
TOLERANCE=1e-3
BLOCKS=$((STOP / BLOCKSIZE))
LEFT=$((STOP % BLOCKSIZE))
@ -25,17 +26,17 @@ then
do
BSTART=$(((i-1)*BLOCKSIZE+1))
BSTOP=$((i*BLOCKSIZE-1))
$TEST $ALGO $BSTART $BSTOP
$TEST $ALGO $BSTART $BSTOP $TOLERANCE
LAST=$i
done
LSTART=$((LAST*BLOCKSIZE+1))
LSTOP=$((LSTART+LEFT-1))
$TEST $ALGO $LSTART $LSTOP
$TEST $ALGO $LSTART $LSTOP $TOLERANCE
else
for ((i=1; i<=$BLOCKS; i++))
do
BSTART=$(((i-1)*BLOCKSIZE+1))
BSTOP=$((i*BLOCKSIZE-1))
$TEST $ALGO $BSTART $BSTOP
$TEST $ALGO $BSTART $BSTOP $TOLERANCE
done
fi

29
tests/test_h5.cpp
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@ -7,7 +7,7 @@
#include "SM_Helpers.hpp"
using namespace H5;
// #define DEBUG
#define DEBUG
const H5std_string FILE_NAME( "dataset.hdf5" );
@ -46,7 +46,7 @@ void read_double(H5File file, std::string key, double * data) {
ds.close();
}
int test_cycle(H5File file, int cycle, std::string version) {
int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
/* Read the data */
@ -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);
@ -72,14 +71,11 @@ int test_cycle(H5File file, int cycle, std::string version) {
double * u = new double[nupdates*dim];
/* Test */
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
#endif
#ifdef DEBUG
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];
@ -88,6 +84,16 @@ int test_cycle(H5File file, int cycle, std::string version) {
}
}
#ifdef DEBUG
showMatrix(slater_matrix, dim, "OLD Slater");
#endif
#ifdef DEBUG
showMatrix(u, dim, "Updates");
#endif
if (version == "maponia3") {
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
} else if (version == "maponia3s") {
@ -113,7 +119,7 @@ int test_cycle(H5File file, int cycle, std::string version) {
double * res = new double[dim*dim] {0};
matMul(slater_matrix, slater_inverse, res, dim);
bool ok = is_identity(res, dim, 1e-3);
bool ok = is_identity(res, dim, tolerance);
double res_max = residual_max(res, dim);
double res2 = residual2(res, dim);
@ -130,19 +136,20 @@ int test_cycle(H5File file, int cycle, std::string version) {
}
int main(int argc, char **argv) {
if (argc != 4) {
if (argc != 5) {
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle>" << std::endl;
std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>" << std::endl;
return 1;
}
std::string version(argv[1]);
int start_cycle = std::stoi(argv[2]);
int stop_cycle = std::stoi(argv[3]);
double tolerance = std::stod(argv[4]);
H5File file(FILE_NAME, H5F_ACC_RDONLY);
bool ok;
for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) {
ok = test_cycle(file, cycle, version);
ok = test_cycle(file, cycle, version, tolerance);
if (ok) {
std::cerr << "ok -- cycle " << std::to_string(cycle)
<< std::endl;

10
todo.txt Normal file
View File

@ -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