TREX/Sherman-Morrison
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Prepared the example matrix of Example 8 of the paper and its

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decomposition in the Fortran code and made a basic call to the
subroutine MYSUBROUTINE, which is bound to the C++ void function
'Sherman-Morrison();. For now compilation fails with lots of undefined
references.'
This commit is contained in:
François Coppens 2021-02-04 13:12:34 +01:00
parent 090847247d
commit 84fffdb7fa
5 changed files with 43 additions and 17 deletions
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23
Makefile
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@ -7,24 +7,33 @@ FFLAGS=-O0 -debug full -traceback
## Deps & objs for the C++ stuff
cppDEPS = cppmain.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
cppOBJ = cppmain.o SM_MaponiA3.o
## Deps & objs for the Fortran stuff
fDEPS = fmain.f90 SM_MaponiA3_mod.f90
fOBJ = SM_MaponiA3_mod.o fmain.o
fOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fmain.o
## 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 $@ $<
.PHONY: all clean distclean
all: cppSherman-Morrison fSherman-Morrison
cppSherman-Morrison: $(cppOBJ)
$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
fSherman-Morrison: $(fOBJ)
$(FC) $(ARCH) $(FFLAGS) -o $@ $^
clean:
@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) -o $@ $^

2
SM_MaponiA3.cpp
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@ -4,7 +4,7 @@
#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) {
void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index) {
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];

4
SM_MaponiA3.hpp
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@ -1,5 +1,5 @@
// SM-MaponiA3.hpp
extern "C" {
void Sherman_Morrison_(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index);
void Sherman_Morrison(int **Slater0, double **Slater_inv, unsigned int *Dim, unsigned int *N_updates, int **Updates, unsigned int *Updates_index);
}

2
cppmain.cpp
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@ -65,7 +65,7 @@ int main() {
// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
unsigned int *dim = new unsigned int(M);
unsigned int *n_updates = new unsigned int(M);
Sherman_Morrison_(A0, A0_inv, dim, n_updates, Ar, Ar_index);
Sherman_Morrison(A0, A0_inv, dim, n_updates, Ar, Ar_index);
showMatrix(A0_inv, M, "A0_inv");
// Deallocate all vectors and matrices

25
fmain.f90
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@ -24,12 +24,29 @@ program Interface_test
A(3,2) = 0
A(3,3) = -1
do i=1,3
do j=1,3
write(*,"(I)", advance="no") A(i,j)
!! 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
write(*,*)
end do
! do i=1,dim
! do j=1,dim
! write(*,"(I)", advance="no") Ar_index(i)
! end do
! write(*,*)
! end do
call MYSUBROUTINE(A0, A0_inv, dim, n_updates, Ar, Ar_index)
deallocate(Ar_index, A, A0, Ar, A0_inv)
end program