mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
Merge pull request #4 from fmgjcoppens/feature/c-from-fort
Calling C++ function MaponiA3 from Fortran
This commit is contained in:
commit
de00fbadff
5
.gitignore
vendored
5
.gitignore
vendored
@ -1,4 +1,5 @@
|
||||
*.o
|
||||
SM-MaponiA3
|
||||
Sherman-Morrison
|
||||
*.mod
|
||||
cppSherman-Morrison
|
||||
fSherman-Morrison
|
||||
.vscode
|
17
Helpers.hpp
17
Helpers.hpp
@ -75,6 +75,23 @@ T **matMul(T **A, T **B, unsigned int size) {
|
||||
return C;
|
||||
}
|
||||
|
||||
template<typename T>
|
||||
T **matMul2(T **A, T (*B)[], unsigned int size) {
|
||||
T **C = new T*[size];
|
||||
for (unsigned int i = 0; i < size; i++) {
|
||||
C[i] = new T[size];
|
||||
}
|
||||
for (unsigned int i = 0; i < size; i++) {
|
||||
for (unsigned int j = 0; j < size; j++) {
|
||||
for (unsigned int k = 0; k < size; k++) {
|
||||
C[i][j] += A[i][k] * B[k][j];
|
||||
}
|
||||
}
|
||||
}
|
||||
return C;
|
||||
}
|
||||
|
||||
|
||||
template<typename T1, typename T2>
|
||||
T1 **outProd(T1 *vec1, T2 *vec2, unsigned int size) {
|
||||
T1 **C = new T1*[size];
|
||||
|
45
Makefile
45
Makefile
@ -1,17 +1,44 @@
|
||||
CC=icc
|
||||
## Used compilers
|
||||
CXX = icpc
|
||||
CFLAGS=-O0 -debug full
|
||||
FC = ifort
|
||||
|
||||
## Compiler flags
|
||||
CXXFLAGS = -O0 -debug full -traceback
|
||||
FFLAGS = -O0 -debug full -traceback
|
||||
# ARCH = -xCORE-AVX2
|
||||
|
||||
DEPS = SM-MaponiA3.cpp
|
||||
OBJ = SM-MaponiA3.o main.o
|
||||
## Deps & objs for the C++ stuff
|
||||
cppDEPS = cppmain.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
|
||||
cppOBJ = cppmain.o SM_MaponiA3.o
|
||||
|
||||
%.o: %.cpp $(DEPS)
|
||||
$(CXX) $(ARCH) -c -o $@ $< $(CFLAGS)
|
||||
## Deps & objs for the Fortran stuff
|
||||
fDEPS = fmain.f90 SM_MaponiA3_mod.f90
|
||||
fOBJ = SM_MaponiA3_f.o SM_MaponiA3_mod.o fmain.o
|
||||
fLIBS = -lstdc++
|
||||
|
||||
Sherman-Morrison: $(OBJ)
|
||||
$(CXX) $(ARCH) -o $@ $^ $(CFLAGS)
|
||||
## Compile recipes for C++ stuff
|
||||
%.o: %.cpp $(cppDEPS)
|
||||
$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
|
||||
|
||||
## Compile recepies for Fortran stuff
|
||||
%.o: %.f90 $(fDEPS)
|
||||
$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
|
||||
|
||||
## Build tagets
|
||||
.PHONY: all clean distclean
|
||||
|
||||
all: cppSherman-Morrison fSherman-Morrison
|
||||
|
||||
clean:
|
||||
@rm -vf *.o
|
||||
@rm -vf *.o *.mod
|
||||
|
||||
distclean: clean
|
||||
@rm -vf cppSherman-Morrison fSherman-Morrison
|
||||
|
||||
## Linking the C++ example program
|
||||
cppSherman-Morrison: $(cppOBJ)
|
||||
$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
|
||||
|
||||
## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
|
||||
fSherman-Morrison: $(fOBJ)
|
||||
$(FC) $(ARCH) $(FFLAGS) $(fLIBS) -o $@ $^
|
||||
|
@ -1,7 +1,7 @@
|
||||
// SM-MaponiA3.cpp
|
||||
// Algorithm 3 from P. Maponi,
|
||||
// p. 283, doi:10.1016/j.laa.2006.07.007
|
||||
#include "SM-MaponiA3.hpp"
|
||||
#include "SM_MaponiA3.hpp"
|
||||
#include "Helpers.hpp"
|
||||
|
||||
void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index) {
|
@ -1,3 +1,2 @@
|
||||
// SM-MaponiA3.hpp
|
||||
|
||||
void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index);
|
144
SM_MaponiA3_f.cpp
Normal file
144
SM_MaponiA3_f.cpp
Normal file
@ -0,0 +1,144 @@
|
||||
// SM-MaponiA3_f.cpp
|
||||
// Algorithm 3 from P. Maponi,
|
||||
// p. 283, doi:10.1016/j.laa.2006.07.007
|
||||
#include "SM_MaponiA3_f.hpp"
|
||||
#include "Helpers.hpp"
|
||||
|
||||
void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, int **linUpdates, unsigned int *Updates_index) {
|
||||
|
||||
// Define new 2D arrays and copy the elements of the
|
||||
// linear passed Fortran arrays. This block needs to
|
||||
// be replaced with a suitable casting mechanism to
|
||||
// avoid copying of memory.
|
||||
int **Slater0 = new int*[*Dim];
|
||||
int **Updates = new int*[*Dim];
|
||||
double **Slater_inv = new double*[*Dim];
|
||||
for (int i = 0; i < *Dim; i++) {
|
||||
Slater0[i] = new int[*Dim];
|
||||
Updates[i] = new int[*Dim];
|
||||
Slater_inv[i] = new double[*Dim];
|
||||
}
|
||||
for (unsigned int i = 0; i < *Dim; i++) {
|
||||
for (unsigned int j = 0; j < *Dim; j++) {
|
||||
Slater0[i][j] = linSlater0[0][i+*Dim*j];
|
||||
Slater_inv[i][j] = linSlater_inv[0][i+*Dim*j];
|
||||
Updates[i][j] = linUpdates[0][i+*Dim*j];
|
||||
}
|
||||
}
|
||||
// Possible casting candidates
|
||||
// int (*Slater0)[*Dim] = (int(*)[*Dim])linSlater0[0];
|
||||
// double (*Slater_inv)[*Dim] = (double(*)[*Dim])linSlater_inv[0];
|
||||
// int (*Updates)[*Dim] = (int(*)[*Dim])linUpdates[0];
|
||||
////////////////////////////////////////////////////////////////////////
|
||||
|
||||
unsigned int k, l, lbar, i, j, tmp, M = *Dim;
|
||||
unsigned int *p = new unsigned int[M+1];
|
||||
unsigned int **Id = new unsigned int*[M];
|
||||
double alpha, beta;
|
||||
double **U, *breakdown = new double[M+1];
|
||||
double **Al = new double*[M];
|
||||
p[0] = 0;
|
||||
for (i = 0; i < M; i++) {
|
||||
p[i+1] = i + 1;
|
||||
Id[i] = new unsigned int[M];
|
||||
Al[i] = new double[M];
|
||||
}
|
||||
|
||||
// Declare auxiliary solution matrix ylk
|
||||
double ***ylk = new double**[M];
|
||||
for (l = 0; l < M; l++) {
|
||||
ylk[l] = new double*[M+1];
|
||||
for (k = 0; k < M+1; k++) {
|
||||
ylk[l][k] = new double[M+1];
|
||||
}
|
||||
}
|
||||
|
||||
// Initialize identity matrix
|
||||
for (i = 0; i < M; i++) {
|
||||
for (j = 0; j < M; j++) {
|
||||
if (i != j) Id[i][j] = 0;
|
||||
else Id[i][j] = 1;
|
||||
}
|
||||
}
|
||||
|
||||
// Initialize ylk with zeros
|
||||
for (l = 0; l < M; l++) {
|
||||
for (k = 0; k < M+1; k++) {
|
||||
for (i = 0; i < M+1; i++) {
|
||||
ylk[l][k][i] = 0;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// Calculate all the y0k in M^2 multiplications instead of M^3
|
||||
for (k = 1; k < M+1; k++) {
|
||||
for (i = 1; i < M+1; i++) {
|
||||
ylk[0][k][i] = Slater_inv[i-1][i-1] * Updates[i-1][k-1];
|
||||
}
|
||||
}
|
||||
|
||||
// Calculate all the ylk from the y0k
|
||||
for (l = 1; l < M; l++) {
|
||||
for (j = l; j < M+1; j++) {
|
||||
breakdown[j] = abs( 1 + ylk[l-1][p[j]][p[j]] );
|
||||
}
|
||||
lbar = getMaxIndex(breakdown, M+1);
|
||||
for (i = 0; i < M; i++) {
|
||||
breakdown[i] = 0;
|
||||
}
|
||||
tmp = p[l];
|
||||
p[l] = p[lbar];
|
||||
p[lbar] = tmp;
|
||||
for (k = l+1; k < M+1; k++) {
|
||||
beta = 1 + ylk[l-1][p[l]][p[l]];
|
||||
if (beta == 0) {
|
||||
cout << "Break-down condition occured. Exiting..." << endl;
|
||||
exit;
|
||||
}
|
||||
for (i = 1; i < M+1; i++) {
|
||||
alpha = ylk[l-1][p[k]][p[l]] / beta;
|
||||
ylk[l][p[k]][i] = ylk[l-1][p[k]][i] - alpha * ylk[l-1][p[l]][i];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// Keep the memory location of the passed array 'Slater_inv' before 'Slater_inv'
|
||||
// gets reassigned by 'matMul(...)' in the next line, by creating a new
|
||||
// pointer 'copy' that points to whereever 'Slater_inv' points to now.
|
||||
// double **copy = Slater_inv;
|
||||
|
||||
// Construct A-inverse from A0-inverse and the ylk
|
||||
for (l = 0; l < M; l++) {
|
||||
k = l+1;
|
||||
U = outProd(ylk[l][p[k]], Id[p[k]-1], M);
|
||||
beta = 1 + ylk[l][p[k]][p[k]];
|
||||
for (i = 0; i < M; i++) {
|
||||
for (j = 0; j < M; j++) {
|
||||
Al[i][j] = Id[i][j] - U[i][j] / beta;
|
||||
}
|
||||
}
|
||||
Slater_inv = matMul(Al, Slater_inv, M);
|
||||
}
|
||||
|
||||
// Overwrite the old values in 'copy' with the new ones in Slater_inv
|
||||
// for (i = 0; i < M; i++) {
|
||||
// for (j = 0; j < M; j++) {
|
||||
// copy[i][j] = Slater_inv[i][j];
|
||||
// }
|
||||
// }
|
||||
|
||||
// Overwrite the old values in 'linSlater_inv' with the new values in Slater_inv
|
||||
for (i = 0; i < M; i++) {
|
||||
for (j = 0; j < M; j++) {
|
||||
linSlater_inv[0][i+*Dim*j] = Slater_inv[i][j];
|
||||
}
|
||||
}
|
||||
|
||||
for (l = 0; l < M; l++) {
|
||||
for (k = 0; k < M+1; k++) {
|
||||
delete [] ylk[l][k];
|
||||
}
|
||||
delete [] ylk[l], Id[l], U[l], Al[l], Slater_inv[l];
|
||||
}
|
||||
delete [] p, breakdown;
|
||||
}
|
4
SM_MaponiA3_f.hpp
Normal file
4
SM_MaponiA3_f.hpp
Normal file
@ -0,0 +1,4 @@
|
||||
// SM-MaponiA3_f.hpp
|
||||
extern "C" {
|
||||
void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates, int **linUpdates, unsigned int *Updates_index);
|
||||
}
|
11
SM_MaponiA3_mod.f90
Normal file
11
SM_MaponiA3_mod.f90
Normal file
@ -0,0 +1,11 @@
|
||||
module Sherman_Morrison
|
||||
interface
|
||||
subroutine MaponiA3(Slater0, Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3")
|
||||
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
|
||||
integer(c_int), dimension(:,:), allocatable, intent(in) :: Slater0, Updates
|
||||
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
|
||||
end subroutine MaponiA3
|
||||
end interface
|
||||
end module Sherman_Morrison
|
@ -1,5 +1,5 @@
|
||||
// main.cpp
|
||||
#include "SM-MaponiA3.hpp"
|
||||
#include "SM_MaponiA3.hpp"
|
||||
#include "Helpers.hpp"
|
||||
#include <cstdlib>
|
||||
#include <ctime>
|
52
fmain.f90
Normal file
52
fmain.f90
Normal file
@ -0,0 +1,52 @@
|
||||
program Interface_test
|
||||
use Sherman_Morrison, only : MaponiA3
|
||||
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
||||
implicit none
|
||||
|
||||
integer i, j !! Iterators
|
||||
integer(c_int) :: dim, N_updates
|
||||
integer(c_int), dimension(:), allocatable :: Ar_index
|
||||
integer(c_int), dimension(:,:), allocatable :: A, A0, Ar
|
||||
real(c_double), dimension(:,:), allocatable :: A0_inv
|
||||
|
||||
dim = 3
|
||||
N_updates = dim
|
||||
allocate(Ar_index(dim), A(dim,dim), A0(dim,dim), Ar(dim,dim), A0_inv(dim,dim))
|
||||
|
||||
!! Initialize A with M=3 and fill acc. to Eq. (17) from paper
|
||||
A(1,1) = 1
|
||||
A(1,2) = 1
|
||||
A(1,3) = -1
|
||||
A(2,1) = 1
|
||||
A(2,2) = 1
|
||||
A(2,3) = 0
|
||||
A(3,1) = -1
|
||||
A(3,2) = 0
|
||||
A(3,3) = -1
|
||||
|
||||
!! Prepare the diagonal matrix A0 and the update matrix Ar
|
||||
do i=1,dim
|
||||
Ar_index(i) = i
|
||||
do j=1,dim
|
||||
if (i == j) then
|
||||
A0(i,j) = A(i,j)
|
||||
A0_inv(i,j) = 1.0d0 / A0(i,j)
|
||||
else
|
||||
A0(i,j) = 0
|
||||
A0_inv(i,j) = 0.0d0
|
||||
end if
|
||||
Ar(i,j) = A(i,j) - A0(i,j)
|
||||
end do
|
||||
end do
|
||||
|
||||
call MaponiA3(A0, A0_inv, dim, n_updates, Ar, Ar_index)
|
||||
|
||||
do i=1,dim
|
||||
do j=1,dim
|
||||
write(*,"(F3.0,3X)", advance="no") A0_inv(i,j)
|
||||
end do
|
||||
write(*,*)
|
||||
end do
|
||||
|
||||
deallocate(Ar_index, A, A0, Ar, A0_inv)
|
||||
end program
|
1
mwe/compile.sh
Executable file
1
mwe/compile.sh
Executable file
@ -0,0 +1 @@
|
||||
icpc -c worker.cpp && ifort -c main.f90 && ifort -lstdc++ worker.o main.o -o test
|
23
mwe/main.cpp
Normal file
23
mwe/main.cpp
Normal file
@ -0,0 +1,23 @@
|
||||
#include <iostream>
|
||||
|
||||
|
||||
int main()
|
||||
{
|
||||
|
||||
typedef int (*to2D)[3]; //pint2 is a pointer to an array of 2 ints
|
||||
int linArray[9] = {0,1,2,3,4,5,6,7,8};
|
||||
|
||||
to2D dArray = (to2D)linArray;
|
||||
|
||||
std::cout << dArray[0][0] << std::endl;
|
||||
std::cout << dArray[0][1] << std::endl;
|
||||
std::cout << dArray[0][2] << std::endl;
|
||||
std::cout << dArray[1][0] << std::endl;
|
||||
std::cout << dArray[1][1] << std::endl;
|
||||
std::cout << dArray[1][2] << std::endl;
|
||||
std::cout << dArray[2][0] << std::endl;
|
||||
std::cout << dArray[2][1] << std::endl;
|
||||
std::cout << dArray[2][2] << std::endl;
|
||||
|
||||
return 0;
|
||||
}
|
12
mwe/main.f90
Normal file
12
mwe/main.f90
Normal file
@ -0,0 +1,12 @@
|
||||
program test
|
||||
use iso_c_binding
|
||||
implicit none
|
||||
|
||||
interface
|
||||
subroutine hello() bind(C, name="worker")
|
||||
end subroutine
|
||||
end interface
|
||||
|
||||
call hello()
|
||||
|
||||
end program test
|
7
mwe/worker.cpp
Normal file
7
mwe/worker.cpp
Normal file
@ -0,0 +1,7 @@
|
||||
#include "worker.h"
|
||||
|
||||
void worker()
|
||||
{
|
||||
std::cout << "Hello, World!" << std::endl;
|
||||
}
|
||||
|
6
mwe/worker.h
Normal file
6
mwe/worker.h
Normal file
@ -0,0 +1,6 @@
|
||||
#include <iostream>
|
||||
|
||||
extern "C"
|
||||
{
|
||||
void worker();
|
||||
}
|
Loading…
Reference in New Issue
Block a user