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https://github.com/TREX-CoE/Sherman-Morrison.git
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Merge pull request #8 from fmgjcoppens/dataset
Merge pull request #8 from fmgjcoppens/dataset
This commit is contained in:
commit
2fc4c259dc
9
.gitignore
vendored
9
.gitignore
vendored
@ -1,7 +1,10 @@
|
|||||||
*.o
|
*.o
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||||||
*.mod
|
*.mod
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||||||
.vscode
|
.vscode
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||||||
cMaponiA3_test
|
cMaponiA3_test*
|
||||||
fMaponiA3_test
|
fMaponiA3_test*
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||||||
QMCChem_dataset_test
|
QMCChem_dataset_test
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||||||
|
Slater*
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||||||
|
Updates*
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||||||
|
tests/test
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||||||
|
datasets.hdf5
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21
Helpers.hpp
21
Helpers.hpp
@ -37,9 +37,14 @@ template<typename T>
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void showMatrix(T *matrix, unsigned int M, string name) {
|
void showMatrix(T *matrix, unsigned int M, string name) {
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cout << name << " = " << endl;
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < M; i++) {
|
for (unsigned int i = 0; i < M; i++) {
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cout << "[ ";
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cout << "[";
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for (unsigned int j = 0; j < M; j++) {
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for (unsigned int j = 0; j < M; j++) {
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cout << matrix[i*M+j] << " ";
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if (matrix[i*M+j] >= 0) {
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|
cout << " " << matrix[i*M+j];
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|
}
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|
else {
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|
cout << " " << matrix[i*M+j];
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|
}
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}
|
}
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cout << " ]" << endl;
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cout << " ]" << endl;
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}
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}
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@ -59,6 +64,17 @@ void showMatrixT(T **matrix, unsigned int size, string name) {
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cout << endl;
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cout << endl;
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||||||
}
|
}
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|
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|
template<typename T>
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|
T *transpose(T *A, unsigned int M) {
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|
T *B = new T[M*M];
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|
for (unsigned int i = 0; i < M; i++) {
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|
for (unsigned int j = 0; j < M; j++) {
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|
B[i*M + j] = A[i + j*M];
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||||||
|
}
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|
}
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return B;
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|
}
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|
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template<typename T>
|
template<typename T>
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T *matMul(T *A, T *B, unsigned int M) {
|
T *matMul(T *A, T *B, unsigned int M) {
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T *C = new T[M*M];
|
T *C = new T[M*M];
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||||||
@ -72,7 +88,6 @@ T *matMul(T *A, T *B, unsigned int M) {
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return C;
|
return C;
|
||||||
}
|
}
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|
|
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|
|
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template<typename T1, typename T2>
|
template<typename T1, typename T2>
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||||||
T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
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T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
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T1 *C = new T1[M*M];
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T1 *C = new T1[M*M];
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||||||
|
67
Makefile
67
Makefile
@ -1,56 +1,67 @@
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|
# ARCH = -xCORE-AVX2
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|
|
||||||
## Used compilers
|
## Used compilers
|
||||||
H5CXX = h5c++
|
H5CXX = h5c++
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||||||
CXX = clang++
|
CXX = clang++
|
||||||
FC = flang
|
FC = flang
|
||||||
|
|
||||||
## Compiler flags
|
## Compiler flags & common obs & libs
|
||||||
CXXFLAGS = -O0
|
CXXFLAGS = -O0 #-debug full -traceback
|
||||||
FFLAGS = -O0
|
FFLAGS = -O0 #-debug full -traceback
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||||||
|
FLIBS = -lstdc++
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||||||
|
OBJS = SM_MaponiA3.o
|
||||||
|
|
||||||
## Deps & objs for C++ cMaponiA3_test
|
## Deps & objs for C++ cMaponiA3_test_3x3_3
|
||||||
cMaponiA3_testDEP = cMaponiA3_test.cpp SM_MaponiA3.cpp SM_MaponiA3.hpp Helpers.hpp
|
cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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cMaponiA3_testOBJ = cMaponiA3_test.o SM_MaponiA3.o
|
fMaponiA3_test_3x3_3OBJ = SM_MaponiA3_mod.o fMaponiA3_test_3x3_3.o
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|
fMaponiA3_test_4x4_2OBJ = SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
|
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|
QMCChem_dataset_testOBJ = Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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|
|
||||||
## Deps & objs for Fortran fMaponiA3_test
|
|
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fMaponiA3_testDEP = fMaponiA3_test.f90 SM_MaponiA3_mod.f90
|
|
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fMaponiA3_testOBJ = SM_MaponiA3.o SM_MaponiA3_mod.o fMaponiA3_test.o
|
|
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fMaponiA3_testLIB = -lstdc++
|
|
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|
|
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## Deps & objs for Fortran QMCChem_dataset_test
|
## Default build target: build everything
|
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QMCChem_dataset_testDEP = QMCChem_dataset_test.f90 SM_MaponiA3_mod.f90 Utils_mod.f90
|
all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_dataset_test tests/test
|
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QMCChem_dataset_testOBJ = SM_MaponiA3.o Utils_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
|
|
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QMCChem_dataset_testLIB = -lstdc++
|
|
||||||
|
|
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## Compile recipes for C++ cMaponiA3_test
|
|
||||||
%.o: %.cpp $(cMaponiA3_testDEP)
|
## Compile recipes for C++
|
||||||
|
%.o: %.cpp
|
||||||
$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
|
$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
|
||||||
|
|
||||||
## Compile recepies for Fortran fMaponiA3_test
|
## Compile recepies for Fortran
|
||||||
%.o: %.f90 $(fMaponiA3_testDEP)
|
%.o: %.f90
|
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$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
|
$(FC) $(ARCH) $(FFLAGS) -c -o $@ $<
|
||||||
|
|
||||||
|
## Explicit recipe to trigger rebuild and relinking when headerfile is changed
|
||||||
|
SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp
|
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|
$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
|
||||||
|
|
||||||
|
|
||||||
## Build tagets
|
## Build tagets
|
||||||
.PHONY: all clean distclean
|
.PHONY: all clean distclean
|
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|
|
||||||
all: cMaponiA3_test fMaponiA3_test QMCChem_dataset_test tests/test
|
|
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|
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clean:
|
clean:
|
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@rm -vf *.o *.mod
|
@rm -vf *.o *.mod
|
||||||
|
|
||||||
distclean: clean
|
distclean: clean
|
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@rm -vf cMaponiA3_test fMaponiA3_test QMCChem_dataset_test
|
@rm -vf cMaponiA3_test_3x3_3 \
|
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|
fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 \
|
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|
QMCChem_dataset_test \
|
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|
Slater* Updates.dat \
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||||||
|
tests/test
|
||||||
|
|
||||||
|
|
||||||
## Linking the C++ example program
|
## Linking the C++ example program
|
||||||
cMaponiA3_test: $(cMaponiA3_testOBJ)
|
cMaponiA3_test_3x3_3: $(cMaponiA3_test_3x3_3OBJ) $(OBJS)
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||||||
$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
|
$(CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
|
||||||
|
|
||||||
## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
|
## Linking Fortran example program calling the C++ function
|
||||||
fMaponiA3_test: $(fMaponiA3_testOBJ)
|
fMaponiA3_test_3x3_3: $(fMaponiA3_test_3x3_3OBJ) $(OBJS)
|
||||||
$(FC) $(ARCH) $(FFLAGS) $(fMaponiA3_testLIB) -o $@ $^
|
$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
|
||||||
|
|
||||||
## Linking Fortran example program calling the C++ function 'Sherman_Morrison()'
|
fMaponiA3_test_4x4_2: $(fMaponiA3_test_4x4_2OBJ) $(OBJS)
|
||||||
QMCChem_dataset_test: $(QMCChem_dataset_testOBJ)
|
$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
|
||||||
$(FC) $(ARCH) $(FFLAGS) $(QMCChem_dataset_testLIB) -o $@ $^
|
|
||||||
|
QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS)
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||||||
|
$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
|
||||||
|
|
||||||
tests/test: tests/test.cpp SM_MaponiA3.o
|
tests/test: tests/test.cpp SM_MaponiA3.o
|
||||||
$(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
|
$(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
|
||||||
|
@ -2,12 +2,12 @@
|
|||||||
## p. 283, doi:10.1016/j.laa.2006.07.007
|
## p. 283, doi:10.1016/j.laa.2006.07.007
|
||||||
clc ## Clear the screen
|
clc ## Clear the screen
|
||||||
|
|
||||||
## Define the matrix to be inverted. This is example 8 from the paper
|
### Define the matrix to be inverted. This is example 8 from the paper
|
||||||
## In the future this matrix needs to be read from the function call arguments
|
### In the future this matrix needs to be read from the function call arguments
|
||||||
A=[1,1,-1; ...
|
#A=[1,1,-1; ...
|
||||||
1,1,0; ...
|
# 1,1,0; ...
|
||||||
-1,0,-1];
|
# -1,0,-1];
|
||||||
A0=diag(diag(A)); ## The diagonal part of A
|
#A0=diag(diag(A)); ## The diagonal part of A
|
||||||
|
|
||||||
### The modified example that gives all singular updates at some point
|
### The modified example that gives all singular updates at some point
|
||||||
#A=[1,1,1; ...
|
#A=[1,1,1; ...
|
||||||
@ -17,10 +17,18 @@ A0=diag(diag(A)); ## The diagonal part of A
|
|||||||
|
|
||||||
### A square uniform distributed random integer matrix with entries in [-1,1]
|
### A square uniform distributed random integer matrix with entries in [-1,1]
|
||||||
#do
|
#do
|
||||||
# A=randi([-1,1],3,3);
|
# A=randi([-1,1],4,4);
|
||||||
# A0=diag(diag(A)); ## The diagonal part of A
|
# A0=diag(diag(A)); ## The diagonal part of A
|
||||||
#until (det(A)!=0 && det(A0)!=0) ## We need both matrices to be simultaniously non-singular
|
#until (det(A)!=0 && det(A0)!=0) ## We need both matrices to be simultaniously non-singular
|
||||||
|
|
||||||
|
## Define the matrix to be inverted. This is example 8 from the paper
|
||||||
|
## In the future this matrix needs to be read from the function call arguments
|
||||||
|
A=[1,0, 1,-1; ...
|
||||||
|
0, 1, 1, 0; ...
|
||||||
|
-1,0,-1, 0; ...
|
||||||
|
1,1, 1, 1];
|
||||||
|
A0=diag(diag(A)); ## The diagonal part of A
|
||||||
|
|
||||||
### A square uniform distributed random float matrix with entries in (0,1)
|
### A square uniform distributed random float matrix with entries in (0,1)
|
||||||
#do
|
#do
|
||||||
# A=rand(5);
|
# A=rand(5);
|
||||||
@ -35,6 +43,7 @@ Ainv=zeros(nCols,nCols);
|
|||||||
ylk=zeros(nCols,nCols,nCols);
|
ylk=zeros(nCols,nCols,nCols);
|
||||||
p=zeros(nCols,1);
|
p=zeros(nCols,1);
|
||||||
breakdown=zeros(nCols,1);
|
breakdown=zeros(nCols,1);
|
||||||
|
cutOff=1e-10
|
||||||
|
|
||||||
A,A0
|
A,A0
|
||||||
printf("Determinant of A is: %d\n",det(A))
|
printf("Determinant of A is: %d\n",det(A))
|
||||||
|
@ -7,9 +7,10 @@ program QMCChem_dataset_test
|
|||||||
integer :: i, j, col !! Iterators
|
integer :: i, j, col !! Iterators
|
||||||
integer :: cycle_id, dim, n_updates
|
integer :: cycle_id, dim, n_updates
|
||||||
integer(c_int), dimension(:), allocatable :: Updates_index
|
integer(c_int), dimension(:), allocatable :: Updates_index
|
||||||
real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates
|
real(c_double), dimension(:,:), allocatable :: Updates
|
||||||
|
real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_trans
|
||||||
|
|
||||||
call Read_dataset("test.dataset.dat", &
|
call Read_dataset("dataset.dat", &
|
||||||
cycle_id, &
|
cycle_id, &
|
||||||
dim, &
|
dim, &
|
||||||
n_updates, &
|
n_updates, &
|
||||||
@ -20,7 +21,7 @@ program QMCChem_dataset_test
|
|||||||
|
|
||||||
!! Write current S and S_inv to file for check in Octave
|
!! Write current S and S_inv to file for check in Octave
|
||||||
open(unit = 2000, file = "Slater_old.dat")
|
open(unit = 2000, file = "Slater_old.dat")
|
||||||
open(unit = 3000, file = "Slater_inv_old.dat")
|
open(unit = 3000, file = "Slater_old_inv.dat")
|
||||||
do i=1,dim
|
do i=1,dim
|
||||||
do j=1,dim
|
do j=1,dim
|
||||||
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
||||||
@ -29,38 +30,43 @@ program QMCChem_dataset_test
|
|||||||
write(2000,*)
|
write(2000,*)
|
||||||
write(3000,*)
|
write(3000,*)
|
||||||
end do
|
end do
|
||||||
call flush(2000)
|
|
||||||
call flush(3000)
|
|
||||||
close(2000)
|
close(2000)
|
||||||
close(3000)
|
close(3000)
|
||||||
|
|
||||||
!! Send S, S_inv and Updates to MaponiA3 algo
|
!! Write Updates to file to check
|
||||||
call MaponiA3(S, S_inv, dim, n_updates, Updates, Updates_index)
|
open(unit = 2000, file = "Updates.dat")
|
||||||
|
do i=1,dim
|
||||||
|
do j=1,n_updates
|
||||||
|
write(2000,"(E23.15, 1X)", advance="no") Updates(i,j)
|
||||||
|
end do
|
||||||
|
write(2000,*)
|
||||||
|
end do
|
||||||
|
close(2000)
|
||||||
|
|
||||||
!! Update S itself
|
!! Update S
|
||||||
do j=1,n_updates
|
do j=1,n_updates
|
||||||
do i=1,dim
|
do i=1,dim
|
||||||
col = Updates_index(j)
|
col = Updates_index(j)
|
||||||
S(i,col) = S(i,col) + Updates(i,col)
|
S(i,col) = S(i,col) + Updates(i,j)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
|
!! Update S_inv
|
||||||
|
call MaponiA3(S_inv, dim, n_updates, Updates, Updates_index)
|
||||||
|
|
||||||
!! Write new S and S_inv to file for check in Octave
|
!! Write new S and S_inv to file for check in Octave
|
||||||
open(unit = 2000, file = "Slater_new.dat")
|
open(unit = 4000, file = "Slater.dat")
|
||||||
open(unit = 3000, file = "Slater_inv_new.dat")
|
open(unit = 5000, file = "Slater_inv.dat")
|
||||||
do i=1,dim
|
do i=1,dim
|
||||||
do j=1,dim
|
do j=1,dim
|
||||||
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
write(4000,"(E23.15, 1X)", advance="no") S(i,j)
|
||||||
write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
||||||
end do
|
end do
|
||||||
write(2000,*)
|
write(4000,*)
|
||||||
write(3000,*)
|
write(5000,*)
|
||||||
end do
|
end do
|
||||||
call flush(2000)
|
close(4000)
|
||||||
call flush(3000)
|
close(5000)
|
||||||
|
|
||||||
close(2000)
|
|
||||||
close(3000)
|
|
||||||
|
|
||||||
deallocate(S, S_inv, Updates, Updates_index)
|
deallocate(S, S_inv, Updates, Updates_index)
|
||||||
end program
|
end program
|
||||||
|
20
QMCChem_dataset_test.m
Normal file
20
QMCChem_dataset_test.m
Normal file
@ -0,0 +1,20 @@
|
|||||||
|
Sold = dlmread('Slater_old.dat');
|
||||||
|
Sold_inv = dlmread('Slater_old_inv.dat');
|
||||||
|
S = dlmread('Slater.dat');
|
||||||
|
S_inv = dlmread('Slater_inv.dat');
|
||||||
|
|
||||||
|
printf("\n")
|
||||||
|
printf("======================================\n")
|
||||||
|
printf("OLD Slater-matrix and inverse\n")
|
||||||
|
printf("--------------------------------------\n")
|
||||||
|
printf("Determinant of S x S_inv : %f\n", det(Sold*Sold_inv))
|
||||||
|
printf("Trace of S x S_inv : %f\n", trace(Sold*Sold_inv))
|
||||||
|
printf("Norm of S x S_inv : %f\n", norm(Sold*Sold_inv))
|
||||||
|
|
||||||
|
printf("\n")
|
||||||
|
printf("NEW Slater-matrix and inverse\n")
|
||||||
|
printf("--------------------------------------\n")
|
||||||
|
printf("Determinant of S x S_inv : %f\n", det(S*S_inv))
|
||||||
|
printf("Trace of S x S_inv : %f\n", trace(S*S_inv))
|
||||||
|
printf("Norm of S x S_inv : %f\n", norm(S*S_inv))
|
||||||
|
printf("======================================\n")
|
@ -4,54 +4,62 @@
|
|||||||
#include "SM_MaponiA3.hpp"
|
#include "SM_MaponiA3.hpp"
|
||||||
#include "Helpers.hpp"
|
#include "Helpers.hpp"
|
||||||
|
|
||||||
void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
|
void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||||
unsigned int N_updates, double *Updates,
|
double *Updates, unsigned int *Updates_index) {
|
||||||
unsigned int *Updates_index) {
|
|
||||||
|
|
||||||
unsigned int k, l, lbar, i, j, tmp = M;
|
unsigned int k, l, lbar, i, j, tmp, component;
|
||||||
unsigned int *p = new unsigned int[M + 1];
|
unsigned int *p = new unsigned int[N_updates + 1];
|
||||||
double alpha, beta;
|
double alpha, beta;
|
||||||
double *breakdown = new double[M + 1];
|
double *breakdown = new double[N_updates + 1];
|
||||||
double *Al = new double[M * M];
|
double *Al = new double[Dim * Dim];
|
||||||
p[0] = 0;
|
p[0] = 0;
|
||||||
for (i = 0; i < M; i++) {
|
for (i = 0; i < N_updates; i++) {
|
||||||
p[i + 1] = i + 1;
|
p[i + 1] = i + 1;
|
||||||
}
|
}
|
||||||
|
|
||||||
// Declare auxiliary solution matrix ylk
|
// Declare auxiliary solution matrix ylk
|
||||||
double ***ylk = new double **[M];
|
double ***ylk = new double **[N_updates];
|
||||||
for (l = 0; l < M; l++) {
|
for (l = 0; l < N_updates; l++) {
|
||||||
ylk[l] = new double *[M + 1];
|
ylk[l] = new double *[N_updates + 1];
|
||||||
for (k = 0; k < M + 1; k++) {
|
for (k = 0; k < N_updates + 1; k++) {
|
||||||
ylk[l][k] = new double[M + 1] {0};
|
ylk[l][k] = new double[Dim + 1] {0};
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
// Calculate all the y0k in M^2 multiplications instead of M^3
|
// Calculate the y0k
|
||||||
for (k = 1; k < N_updates + 1; k++) {
|
for (k = 1; k < N_updates + 1; k++) {
|
||||||
for (i = 1; i < M + 1; i++) {
|
for (i = 1; i < Dim + 1; i++) {
|
||||||
ylk[0][k][i] =
|
for (j = 1; j < Dim + 1; j++) {
|
||||||
Slater_inv[(i - 1) * M + (i - 1)] * Updates[(i - 1) * M + (k - 1)];
|
ylk[0][k][i] += Slater_inv[(i-1) + (j-1)*Dim]
|
||||||
|
* Updates[(k-1)*Dim + (j-1)];
|
||||||
|
}
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
// Calculate all the ylk from the y0k
|
// Calculate all the ylk from the y0k
|
||||||
for (l = 1; l < M; l++) {
|
for (l = 1; l < N_updates; l++) {
|
||||||
for (j = l; j < M + 1; j++) {
|
for (j = l; j < N_updates + 1; j++) {
|
||||||
breakdown[j] = abs(1 + ylk[l - 1][p[j]][p[j]]);
|
component = Updates_index[p[j] - 1];
|
||||||
|
breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
|
||||||
|
}
|
||||||
|
lbar = getMaxIndex(breakdown, N_updates + 1);
|
||||||
|
// Reset breakdown back to 0 for next round to avoid case where its
|
||||||
|
// first element is always the largest
|
||||||
|
for (i = 0; i < N_updates + 1; i++) {
|
||||||
|
breakdown[i] = 0;
|
||||||
}
|
}
|
||||||
lbar = getMaxIndex(breakdown, M + 1);
|
|
||||||
tmp = p[l];
|
tmp = p[l];
|
||||||
p[l] = p[lbar];
|
p[l] = p[lbar];
|
||||||
p[lbar] = tmp;
|
p[lbar] = tmp;
|
||||||
for (k = l + 1; k < M + 1; k++) {
|
component = Updates_index[p[l] - 1];
|
||||||
beta = 1 + ylk[l - 1][p[l]][p[l]];
|
beta = 1 + ylk[l - 1][p[l]][component];
|
||||||
if (beta == 0) {
|
if (beta == 0) {
|
||||||
cout << "Break-down condition occured. Exiting..." << endl;
|
cout << "Break-down occured. Exiting..." << endl;
|
||||||
exit;
|
exit;
|
||||||
}
|
}
|
||||||
for (i = 1; i < M + 1; i++) {
|
for (k = l + 1; k < N_updates + 1; k++) {
|
||||||
alpha = ylk[l - 1][p[k]][p[l]] / beta;
|
alpha = ylk[l - 1][p[k]][component] / beta;
|
||||||
|
for (i = 1; i < Dim + 1; i++) {
|
||||||
ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i];
|
ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i];
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
@ -62,27 +70,32 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
|
|||||||
// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
|
// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
|
||||||
double *copy = Slater_inv;
|
double *copy = Slater_inv;
|
||||||
|
|
||||||
|
Slater_inv = transpose(Slater_inv, Dim);
|
||||||
|
|
||||||
// Construct A-inverse from A0-inverse and the ylk
|
// Construct A-inverse from A0-inverse and the ylk
|
||||||
for (l = 0; l < M; l++) {
|
for (l = 0; l < N_updates; l++) { // l = 0, 1
|
||||||
k = l + 1;
|
k = l + 1; // k = 1, 2
|
||||||
beta = 1 + ylk[l][p[k]][p[k]];
|
component = Updates_index[p[k] - 1]; // comp = 2, 4
|
||||||
for (i = 0; i < M; i++) {
|
beta = 1 + ylk[l][p[k]][component];
|
||||||
for (j = 0; j < M; j++) {
|
for (i = 0; i < Dim; i++) {
|
||||||
Al[i * M + j] = (i == j) - (j == p[k]-1) * ylk[l][p[k]][i + 1] / beta;
|
for (j = 0; j < Dim; j++) {
|
||||||
|
Al[i * Dim + j] = (i == j) - (j == component - 1) * ylk[l][p[k]][i + 1] / beta;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
Slater_inv = matMul(Al, Slater_inv, M);
|
Slater_inv = matMul(Al, Slater_inv, Dim);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
Slater_inv = transpose(Slater_inv, Dim);
|
||||||
|
|
||||||
// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
|
// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
|
||||||
for (i = 0; i < M; i++) {
|
for (i = 0; i < Dim; i++) {
|
||||||
for (j = 0; j < M; j++) {
|
for (j = 0; j < Dim; j++) {
|
||||||
copy[i * M + j] = Slater_inv[i * M + j];
|
copy[i * Dim + j] = Slater_inv[i * Dim + j];
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
for (l = 0; l < M; l++) {
|
for (l = 0; l < N_updates; l++) {
|
||||||
for (k = 0; k < M + 1; k++) {
|
for (k = 0; k < N_updates + 1; k++) {
|
||||||
delete[] ylk[l][k];
|
delete[] ylk[l][k];
|
||||||
}
|
}
|
||||||
delete[] ylk[l];
|
delete[] ylk[l];
|
||||||
@ -92,10 +105,10 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
|
|||||||
}
|
}
|
||||||
|
|
||||||
extern "C" {
|
extern "C" {
|
||||||
void MaponiA3_f(double **linSlater0, double **linSlater_inv, unsigned int *Dim,
|
void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
|
||||||
unsigned int *N_updates, double **linUpdates,
|
unsigned int *N_updates, double **linUpdates,
|
||||||
unsigned int **Updates_index) {
|
unsigned int **Updates_index) {
|
||||||
MaponiA3(*linSlater0, *linSlater_inv, *Dim,
|
MaponiA3(*linSlater_inv, *Dim,
|
||||||
*N_updates, *linUpdates,
|
*N_updates, *linUpdates,
|
||||||
*Updates_index);
|
*Updates_index);
|
||||||
}
|
}
|
||||||
|
@ -1,3 +1,3 @@
|
|||||||
void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
|
void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||||
unsigned int N_updates, double *Updates,
|
unsigned int N_updates, double *Updates,
|
||||||
unsigned int *Updates_index);
|
unsigned int *Updates_index);
|
||||||
|
@ -1,10 +1,10 @@
|
|||||||
module Sherman_Morrison
|
module Sherman_Morrison
|
||||||
interface
|
interface
|
||||||
subroutine MaponiA3(Slater0, Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
|
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
|
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
||||||
integer(c_int), intent(in) :: dim, n_updates
|
integer(c_int), intent(in) :: dim, n_updates
|
||||||
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
|
integer(c_int), dimension(:), allocatable, intent(in) :: Updates_index
|
||||||
real(c_double), dimension(:,:), allocatable, intent(in) :: Slater0, Updates
|
real(c_double), dimension(:,:), allocatable, intent(in) :: Updates
|
||||||
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
|
real(c_double), dimension(:,:), allocatable, intent(in out) :: Slater_inv
|
||||||
end subroutine MaponiA3
|
end subroutine MaponiA3
|
||||||
end interface
|
end interface
|
||||||
|
@ -1,8 +1,14 @@
|
|||||||
module Utils
|
module Utils
|
||||||
implicit none
|
implicit none
|
||||||
contains
|
contains
|
||||||
subroutine Read_dataset(filename, cycle_id, dim, n_updates, &
|
subroutine Read_dataset(filename, &
|
||||||
S, S_inv, Updates_index, Updates)
|
cycle_id, &
|
||||||
|
dim, &
|
||||||
|
n_updates, &
|
||||||
|
S, &
|
||||||
|
S_inv, &
|
||||||
|
Updates_index, &
|
||||||
|
Updates)
|
||||||
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -14,34 +20,37 @@ module Utils
|
|||||||
integer :: i, j
|
integer :: i, j
|
||||||
character (len = 32) :: ignore
|
character (len = 32) :: ignore
|
||||||
|
|
||||||
!! Start of reading the dataset from file
|
!! Start reading dataset from file
|
||||||
open(unit = 1000, file = filename)
|
open(unit = 1000, file = filename)
|
||||||
read(1000,*)
|
read(1000,*)
|
||||||
read(1000,*) ignore, cycle_id
|
read(1000,*) ignore, cycle_id
|
||||||
read(1000,*) ignore, dim
|
read(1000,*) ignore, dim
|
||||||
read(1000,*) ignore,n_updates
|
read(1000,*) ignore,n_updates
|
||||||
|
|
||||||
allocate(Updates_index(n_updates), S(dim,dim), &
|
!! Initialise the arrays
|
||||||
S_inv(dim,dim), Updates(dim,n_updates))
|
allocate(Updates_index(n_updates), &
|
||||||
|
S(dim,dim), &
|
||||||
|
S_inv(dim,dim), &
|
||||||
|
Updates(dim,n_updates))
|
||||||
|
|
||||||
!! Read S and S_inv
|
!! Read S and S_inv
|
||||||
read(1000,*)
|
read(1000,*)
|
||||||
do i=1,dim
|
do i=1,dim
|
||||||
do j=1,dim
|
do j=1,dim
|
||||||
read(1000,*) ignore, ignore, S(i,j), S_inv(i,j)
|
!! For some reason S_inv needs to be read transposed &
|
||||||
|
! for S*S_inv to give the identity matrix
|
||||||
|
read(1000,*) ignore, ignore, S(i,j), S_inv(j,i)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
!! Read the updates Updates and Updates_index
|
!! Read Updates and Updates_index
|
||||||
do j=1,n_updates
|
do j=1,n_updates
|
||||||
read(1000,*) ignore, Updates_index(j)
|
read(1000,*) ignore, Updates_index(j)
|
||||||
do i=1,dim
|
do i=1,dim
|
||||||
read(1000,*) ignore, Updates(i,j)
|
read(1000,*) ignore, Updates(i,j)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
read(1000,*) ignore
|
|
||||||
close(1000)
|
|
||||||
!! End of reading the dataset from file
|
!! End of reading the dataset from file
|
||||||
|
close(1000)
|
||||||
end subroutine Read_dataset
|
end subroutine Read_dataset
|
||||||
end module Utils
|
end module Utils
|
@ -48,7 +48,7 @@ int main() {
|
|||||||
// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
|
// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
|
||||||
unsigned int dim = M;
|
unsigned int dim = M;
|
||||||
unsigned int n_updates = M;
|
unsigned int n_updates = M;
|
||||||
MaponiA3(A0, A0_inv, dim, n_updates, Ar, Ar_index);
|
MaponiA3(A0_inv, dim, n_updates, Ar, Ar_index);
|
||||||
showMatrix(A0_inv, M, "A0_inv");
|
showMatrix(A0_inv, M, "A0_inv");
|
||||||
|
|
||||||
// Deallocate all vectors and matrices
|
// Deallocate all vectors and matrices
|
513
dataset.dat
Normal file
513
dataset.dat
Normal file
@ -0,0 +1,513 @@
|
|||||||
|
#START_PACKET
|
||||||
|
#CYCLE_ID: 13
|
||||||
|
#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
|
||||||
|
(01,01) -0.123240642249584E+00 0.311919238733319E+02
|
||||||
|
(01,02) 0.150952935218811E+00 0.391211616261786E+02
|
||||||
|
(01,03) 0.871514901518822E-01 0.230468185418855E+02
|
||||||
|
(01,04) -0.150895461440086E+00 0.385544395586345E+02
|
||||||
|
(01,05) -0.871202647686005E-01 0.233591113858616E+02
|
||||||
|
(01,06) -0.123183816671371E+00 -0.312005871898339E+02
|
||||||
|
(01,07) 0.100359566509724E+00 -0.751758654676229E+00
|
||||||
|
(01,08) -0.135056734085083E+00 -0.440356424219148E+01
|
||||||
|
(01,09) -0.744080543518066E-01 -0.157135293238612E+01
|
||||||
|
(01,10) -0.120210982859135E+00 0.311608268850865E+01
|
||||||
|
(01,11) -0.757721215486526E-01 0.269147143852639E+01
|
||||||
|
(01,12) 0.525853671133518E-01 -0.295675853033276E+01
|
||||||
|
(01,13) 0.102125488221645E+00 0.695722472661512E+01
|
||||||
|
(01,14) -0.307190138846636E-01 -0.656548036745546E+01
|
||||||
|
(01,15) 0.202103536576033E-01 0.357345834272637E+01
|
||||||
|
(01,16) -0.211704343557358E+00 -0.127226560851769E+00
|
||||||
|
(01,17) -0.152789223939180E-01 0.211510373691347E+01
|
||||||
|
(01,18) -0.396802611649036E-01 0.225402683839516E+01
|
||||||
|
(01,19) 0.156803593039513E+00 0.138095041843308E+00
|
||||||
|
(01,20) 0.273103892803192E+00 0.144755926374198E+00
|
||||||
|
(01,21) -0.666790679097176E-01 -0.129650521353452E+01
|
||||||
|
(02,01) -0.383377403020859E+00 0.748881862107261E+02
|
||||||
|
(02,02) 0.469519078731537E+00 0.913799202443389E+02
|
||||||
|
(02,03) -0.271040737628937E+00 0.511079244308798E+02
|
||||||
|
(02,04) 0.469401627779007E+00 0.908925159786654E+02
|
||||||
|
(02,05) -0.271042704582214E+00 0.524296869618370E+02
|
||||||
|
(02,06) 0.383267551660538E+00 -0.743781724291279E+02
|
||||||
|
(02,07) 0.116775326430798E+00 -0.308858192791382E+01
|
||||||
|
(02,08) -0.936452969908714E-01 -0.883914805747968E+01
|
||||||
|
(02,09) 0.369134694337845E-01 -0.251520306199258E+01
|
||||||
|
(02,10) -0.204805508255959E-01 0.120501905090525E+02
|
||||||
|
(02,11) -0.173394829034805E-01 0.968749784123027E+01
|
||||||
|
(02,12) -0.197960838675499E+00 -0.128360153025071E+02
|
||||||
|
(02,13) 0.962643101811409E-01 0.124602848636645E+02
|
||||||
|
(02,14) 0.274471193552017E+00 -0.108315097729706E+02
|
||||||
|
(02,15) 0.145023554563522E+00 0.538637730088244E+01
|
||||||
|
(02,16) -0.179225616157055E-01 -0.155954216668878E+01
|
||||||
|
(02,17) 0.136946782469749E+00 0.733071759611877E+01
|
||||||
|
(02,18) -0.174913182854652E+00 0.106785970043980E+02
|
||||||
|
(02,19) -0.128193218261003E-01 -0.526404570077434E+00
|
||||||
|
(02,20) 0.225567314773798E-01 0.126274276019119E+01
|
||||||
|
(02,21) -0.171542761381716E-02 -0.176385334707397E+01
|
||||||
|
(03,01) -0.109934650361538E+00 0.981074335673308E+01
|
||||||
|
(03,02) 0.393143796827644E-03 0.142283742204400E+02
|
||||||
|
(03,03) 0.155300989747047E+00 0.106061203769129E+02
|
||||||
|
(03,04) -0.378105294657871E-03 0.142205894966935E+02
|
||||||
|
(03,05) 0.154906913638115E+00 0.106658385090178E+02
|
||||||
|
(03,06) 0.109414055943489E+00 -0.999705856360834E+01
|
||||||
|
(03,07) 0.162110984325409E+00 -0.235530921594611E+01
|
||||||
|
(03,08) -0.104241691529751E+00 -0.397822961500586E+01
|
||||||
|
(03,09) -0.199010908603668E+00 -0.615755307417915E+00
|
||||||
|
(03,10) -0.178463548421860E+00 0.302954990045915E+01
|
||||||
|
(03,11) 0.115249522030354E+00 0.260774312202084E+01
|
||||||
|
(03,12) -0.751317143440247E-01 -0.324474908269315E+01
|
||||||
|
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|
||||||
|
(12,20) -0.138963768258691E-01 -0.693072145710399E+01
|
||||||
|
(12,21) 0.271552260965109E-01 -0.299148354256703E+01
|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
(13,17) 0.206030920147896E+00 0.612830413789551E+01
|
||||||
|
(13,18) 0.661853179335594E-01 -0.330426561798086E+01
|
||||||
|
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|
||||||
|
(13,20) 0.252219894900918E-02 -0.631641611962441E+01
|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
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|
||||||
|
(14,06) 0.320841209031641E-02 0.361682912515179E+02
|
||||||
|
(14,07) 0.167358413338661E+00 -0.106016872374744E+01
|
||||||
|
(14,08) 0.120894066989422E+00 -0.188238211287414E+01
|
||||||
|
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||||||
|
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||||||
|
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|
||||||
|
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||||||
|
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|
||||||
|
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|
||||||
|
(14,15) 0.150047942996025E+00 0.750051299535086E+00
|
||||||
|
(14,16) 0.104290992021561E+00 0.595419527031237E+00
|
||||||
|
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|
||||||
|
(14,18) 0.142482638359070E+00 0.187932831454260E+01
|
||||||
|
(14,19) 0.945448875427246E-01 0.525623994704737E+00
|
||||||
|
(14,20) 0.911889076232910E-01 0.178475542825685E+00
|
||||||
|
(14,21) 0.619743093848228E-01 -0.364538154174523E+00
|
||||||
|
(15,01) -0.218217610381544E-02 -0.310917736032053E+01
|
||||||
|
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|
||||||
|
(15,03) 0.152970384806395E-02 -0.184422147463024E+01
|
||||||
|
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|
||||||
|
(15,05) -0.152716226875782E-02 -0.209529573424705E+01
|
||||||
|
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|
||||||
|
(15,07) 0.769277736544609E-01 0.508196426964923E+00
|
||||||
|
(15,08) 0.140253871679306E+00 0.117105367866777E+01
|
||||||
|
(15,09) -0.757992193102837E-01 -0.908058618311773E-01
|
||||||
|
(15,10) 0.182921692728996E+00 0.164352591385766E+00
|
||||||
|
(15,11) -0.116774775087833E+00 -0.788766372658534E+00
|
||||||
|
(15,12) 0.197751015424728E+00 0.116885552810645E+01
|
||||||
|
(15,13) 0.239971160888672E+00 -0.215046535598994E+00
|
||||||
|
(15,14) 0.236179351806641E+00 0.144881662476397E+01
|
||||||
|
(15,15) 0.138329446315765E+00 0.178339724976908E+00
|
||||||
|
(15,16) -0.386442616581917E-02 -0.116071749607031E+00
|
||||||
|
(15,17) -0.119596652686596E+00 -0.909498295398762E+00
|
||||||
|
(15,18) 0.228947326540947E+00 0.610646926717143E-01
|
||||||
|
(15,19) 0.306998658925295E-02 -0.153530058087171E+00
|
||||||
|
(15,20) -0.562079949304461E-02 0.286291057924642E+00
|
||||||
|
(15,21) -0.900598522275686E-02 0.297948743912008E+00
|
||||||
|
(16,01) -0.428344011306763E-01 -0.149205064262646E+02
|
||||||
|
(16,02) -0.119414471555501E-03 -0.182142441709329E+02
|
||||||
|
(16,03) 0.605285130441189E-01 -0.974811729836851E+01
|
||||||
|
(16,04) 0.105399143649265E-03 -0.174196586571617E+02
|
||||||
|
(16,05) 0.603122040629387E-01 -0.983403637118013E+01
|
||||||
|
(16,06) 0.425829663872719E-01 0.148648771225544E+02
|
||||||
|
(16,07) 0.147546008229256E+00 -0.335646648007986E+00
|
||||||
|
(16,08) 0.401769354939461E-01 0.201470033855699E+01
|
||||||
|
(16,09) -0.189309567213058E+00 0.104369831287472E+01
|
||||||
|
(16,10) 0.683742910623550E-01 -0.121294114124208E+01
|
||||||
|
(16,11) 0.125439286231995E+00 -0.829328960956144E+00
|
||||||
|
(16,12) -0.422803349792957E-01 0.689052934581414E+00
|
||||||
|
(16,13) -0.458180941641331E-01 -0.383226269716630E+01
|
||||||
|
(16,14) -0.296942126005888E-01 0.373098537300082E+01
|
||||||
|
(16,15) -0.109751708805561E+00 -0.170586149813142E+01
|
||||||
|
(16,16) -0.193516850471497E+00 -0.193030177533155E+01
|
||||||
|
(16,17) -0.665694326162338E-01 -0.168714597279047E+01
|
||||||
|
(16,18) -0.817999318242073E-01 -0.547045141065854E+00
|
||||||
|
(16,19) 0.279022544622421E+00 0.178195066309647E+01
|
||||||
|
(16,20) -0.160081461071968E-01 0.313524660082812E+00
|
||||||
|
(16,21) 0.335453636944294E-01 0.541301151089991E+00
|
||||||
|
(17,01) -0.921052098274231E+00 -0.313781087163451E+02
|
||||||
|
(17,02) 0.112806463241577E+01 -0.378487347233482E+02
|
||||||
|
(17,03) -0.651386320590973E+00 -0.214243947749121E+02
|
||||||
|
(17,04) 0.112832391262054E+01 -0.376461131371173E+02
|
||||||
|
(17,05) -0.651349246501923E+00 -0.219732301247688E+02
|
||||||
|
(17,06) 0.921293020248413E+00 0.311686483844811E+02
|
||||||
|
(17,07) -0.129972562193871E+00 0.126800002733523E+01
|
||||||
|
(17,08) 0.182197511196136E+00 0.365548308626798E+01
|
||||||
|
(17,09) -0.253000296652317E-02 0.103660756397868E+01
|
||||||
|
(17,10) -0.357133313082159E-02 -0.498166767375460E+01
|
||||||
|
(17,11) 0.184675022959709E+00 -0.400092670381805E+01
|
||||||
|
(17,12) 0.551109127700329E-01 0.531406946549384E+01
|
||||||
|
(17,13) 0.231322161853313E-01 -0.514788968725777E+01
|
||||||
|
(17,14) -0.134687021374702E+00 0.447991231100838E+01
|
||||||
|
(17,15) -0.352683709934354E-02 -0.223730164941427E+01
|
||||||
|
(17,16) 0.955944135785103E-01 0.638760991508856E+00
|
||||||
|
(17,17) -0.204981788992882E+00 -0.302527057763186E+01
|
||||||
|
(17,18) -0.310501866042614E-01 -0.441444840698545E+01
|
||||||
|
(17,19) 0.732915475964546E-01 0.213306065587418E+00
|
||||||
|
(17,20) -0.121698610484600E+00 -0.520607531935427E+00
|
||||||
|
(17,21) 0.487866103649139E-01 0.730688376616387E+00
|
||||||
|
(18,01) 0.845294289320009E-05 0.369665247269374E+03
|
||||||
|
(18,02) 0.200470458366908E-04 0.451735937919445E+03
|
||||||
|
(18,03) -0.500704288697307E-06 0.258293555787007E+03
|
||||||
|
(18,04) -0.117598438009736E-04 0.455925831388285E+03
|
||||||
|
(18,05) 0.122016963359783E-04 0.265784280467111E+03
|
||||||
|
(18,06) 0.177297315531177E-04 -0.372418765344440E+03
|
||||||
|
(18,07) 0.166253838688135E-01 -0.225545830162084E+01
|
||||||
|
(18,08) -0.616515334695578E-02 0.124672280645443E+02
|
||||||
|
(18,09) -0.348300337791443E-01 0.112465777171278E+02
|
||||||
|
(18,10) -0.131978942081332E-01 -0.945248700625405E+00
|
||||||
|
(18,11) 0.483418852090836E-01 0.332314552507453E+01
|
||||||
|
(18,12) 0.501377508044243E-01 -0.139535378216261E+02
|
||||||
|
(18,13) -0.548814050853252E-01 -0.195743707104671E+02
|
||||||
|
(18,14) -0.183727266266942E-02 0.870092400349449E+01
|
||||||
|
(18,15) 0.718188360333443E-01 0.100152523582761E+02
|
||||||
|
(18,16) -0.103118065744638E-01 -0.171444008663923E+02
|
||||||
|
(18,17) 0.654948502779007E-01 -0.218953533683405E+02
|
||||||
|
(18,18) 0.109703140333295E-01 0.713189479375495E+01
|
||||||
|
(18,19) 0.177329909056425E-01 -0.119032365190316E+02
|
||||||
|
(18,20) 0.323858810588717E-02 0.251995942921836E+02
|
||||||
|
(18,21) 0.499825514853001E-01 0.312135303090508E+02
|
||||||
|
(19,01) -0.682211592793465E-01 0.765967706327448E+01
|
||||||
|
(19,02) -0.430850574048236E-03 0.877594356269220E+01
|
||||||
|
(19,03) 0.962435081601143E-01 0.415620530045576E+01
|
||||||
|
(19,04) 0.422304205130786E-03 0.850982221207004E+01
|
||||||
|
(19,05) 0.957677885890007E-01 0.445399360802617E+01
|
||||||
|
(19,06) 0.675818175077438E-01 -0.745326318445295E+01
|
||||||
|
(19,07) 0.202333241701126E+00 0.370654267814242E+01
|
||||||
|
(19,08) 0.746065378189087E-01 0.561632690325829E+01
|
||||||
|
(19,09) -0.223254755139351E+00 0.100203495234038E+01
|
||||||
|
(19,10) 0.119545228779316E+00 -0.408091666676030E+01
|
||||||
|
(19,11) 0.991457328200340E-01 -0.360166368714016E+01
|
||||||
|
(19,12) -0.162345185875893E+00 0.392121124117465E+01
|
||||||
|
(19,13) 0.185034181922674E-01 -0.644936945503097E+01
|
||||||
|
(19,14) -0.627368614077568E-01 0.453191069282601E+01
|
||||||
|
(19,15) -0.280645161867142E+00 -0.207986659450949E+01
|
||||||
|
(19,16) 0.505855195224285E-01 0.914629091127449E+00
|
||||||
|
(19,17) -0.182546600699425E+00 -0.370670813302335E+01
|
||||||
|
(19,18) -0.147651746869087E+00 -0.476882671010381E+01
|
||||||
|
(19,19) -0.701333060860634E-01 -0.148427101363476E+01
|
||||||
|
(19,20) 0.668072421103716E-02 0.220237913196195E+01
|
||||||
|
(19,21) 0.869733467698097E-02 0.117938679293896E+01
|
||||||
|
(20,01) -0.449361046776175E-02 0.902376000084666E+00
|
||||||
|
(20,02) 0.220308941788971E-02 -0.801193767960690E+00
|
||||||
|
(20,03) 0.513966614380479E-02 -0.307272834790146E+01
|
||||||
|
(20,04) -0.225867680273950E-02 -0.110857606565975E+01
|
||||||
|
(20,05) 0.263794837519526E-02 -0.320007272165156E+01
|
||||||
|
(20,06) 0.947628752328455E-03 -0.121510907580541E+01
|
||||||
|
(20,07) 0.152274832129478E+00 -0.703746631901387E-01
|
||||||
|
(20,08) -0.117567442357540E+00 -0.221727238903005E+01
|
||||||
|
(20,09) -0.206277355551720E+00 -0.190035138613005E+01
|
||||||
|
(20,10) -0.207551613450050E+00 0.118705706035607E+01
|
||||||
|
(20,11) 0.124761372804642E+00 0.218395870949059E+01
|
||||||
|
(20,12) 0.863072555512190E-02 -0.225848673886085E+01
|
||||||
|
(20,13) -0.714888703078032E-02 0.183569641575782E+01
|
||||||
|
(20,14) 0.456247404217720E-01 -0.103488813996630E+01
|
||||||
|
(20,15) -0.708496421575546E-01 -0.190399084333949E+00
|
||||||
|
(20,16) 0.107937427237630E-01 -0.149848769988273E+00
|
||||||
|
(20,17) -0.103561900556087E+00 0.263149954374569E+00
|
||||||
|
(20,18) 0.195673510432243E+00 0.226312056314707E+01
|
||||||
|
(20,19) -0.138991530984640E-01 -0.215379472713573E+00
|
||||||
|
(20,20) -0.738288741558790E-02 -0.717177684354636E+00
|
||||||
|
(20,21) 0.119809703901410E-01 0.395015106415659E+00
|
||||||
|
(21,01) -0.111714076995850E+01 -0.157006272972466E+01
|
||||||
|
(21,02) 0.136832118034363E+01 -0.165695410559176E+01
|
||||||
|
(21,03) 0.789960503578186E+00 -0.102464959222303E+01
|
||||||
|
(21,04) -0.136850726604462E+01 -0.197490477262258E+01
|
||||||
|
(21,05) -0.790138483047485E+00 -0.123963009795365E+01
|
||||||
|
(21,06) -0.111746346950531E+01 0.127940329351346E+01
|
||||||
|
(21,07) -0.158849164843559E+00 -0.115726516828563E-01
|
||||||
|
(21,08) 0.157852247357368E+00 0.278837130191972E+00
|
||||||
|
(21,09) 0.170709997415543E+00 0.100161817596371E+00
|
||||||
|
(21,10) 0.214689865708351E+00 -0.726523579353106E-01
|
||||||
|
(21,11) -0.167143829166889E-01 -0.678547976954667E-01
|
||||||
|
(21,12) -0.241510886698961E-01 0.377502144275716E-01
|
||||||
|
(21,13) -0.105082295835018E+00 -0.447407742013355E+00
|
||||||
|
(21,14) 0.101131219416857E-01 0.419175912148910E+00
|
||||||
|
(21,15) 0.525299832224846E-01 -0.233384037060628E+00
|
||||||
|
(21,16) -0.143686249852180E+00 -0.418753822037995E-02
|
||||||
|
(21,17) 0.132168933749199E+00 -0.856999606537821E-01
|
||||||
|
(21,18) -0.693865939974785E-01 -0.714580334063162E-02
|
||||||
|
(21,19) 0.104032047092915E+00 -0.161645225161624E-01
|
||||||
|
(21,20) 0.185707733035088E+00 -0.856160510487734E-02
|
||||||
|
(21,21) -0.296475943177938E-01 0.957054267749156E-01
|
||||||
|
#COL_UPDATE_INDEX: 12
|
||||||
|
#COL_UPDATE_COMP_(01): 0.102125488221645E+00
|
||||||
|
#COL_UPDATE_COMP_(02): 0.962643101811409E-01
|
||||||
|
#COL_UPDATE_COMP_(03): -0.180085301399231E-01
|
||||||
|
#COL_UPDATE_COMP_(04): -0.116052091121674E+00
|
||||||
|
#COL_UPDATE_COMP_(05): 0.100100971758366E-01
|
||||||
|
#COL_UPDATE_COMP_(06): 0.168905649334192E-01
|
||||||
|
#COL_UPDATE_COMP_(07): -0.168554261326790E-01
|
||||||
|
#COL_UPDATE_COMP_(08): 0.334977582097054E-01
|
||||||
|
#COL_UPDATE_COMP_(09): 0.775983557105064E-01
|
||||||
|
#COL_UPDATE_COMP_(10): -0.509594380855560E-01
|
||||||
|
#COL_UPDATE_COMP_(11): -0.110948169603944E-01
|
||||||
|
#COL_UPDATE_COMP_(12): -0.301160980015993E-01
|
||||||
|
#COL_UPDATE_COMP_(13): -0.210931494832039E+00
|
||||||
|
#COL_UPDATE_COMP_(14): -0.409047538414598E-02
|
||||||
|
#COL_UPDATE_COMP_(15): 0.239971160888672E+00
|
||||||
|
#COL_UPDATE_COMP_(16): -0.458180941641331E-01
|
||||||
|
#COL_UPDATE_COMP_(17): 0.231322161853313E-01
|
||||||
|
#COL_UPDATE_COMP_(18): -0.548814050853252E-01
|
||||||
|
#COL_UPDATE_COMP_(19): 0.185034181922674E-01
|
||||||
|
#COL_UPDATE_COMP_(20): -0.714888703078032E-02
|
||||||
|
#COL_UPDATE_COMP_(21): -0.105082295835018E+00
|
||||||
|
#COL_UPDATE_INDEX: 13
|
||||||
|
#COL_UPDATE_COMP_(01): -0.727039668709040E-02
|
||||||
|
#COL_UPDATE_COMP_(02): -0.329451821744442E-01
|
||||||
|
#COL_UPDATE_COMP_(03): 0.230633586645126E+00
|
||||||
|
#COL_UPDATE_COMP_(04): 0.322856456041336E-01
|
||||||
|
#COL_UPDATE_COMP_(05): 0.188164815306664E+00
|
||||||
|
#COL_UPDATE_COMP_(06): 0.976034477353096E-01
|
||||||
|
#COL_UPDATE_COMP_(07): 0.124376058578491E+00
|
||||||
|
#COL_UPDATE_COMP_(08): -0.241902604699135E+00
|
||||||
|
#COL_UPDATE_COMP_(09): -0.214029267430305E+00
|
||||||
|
#COL_UPDATE_COMP_(10): -0.164923388510942E-01
|
||||||
|
#COL_UPDATE_COMP_(11): -0.796175077557564E-01
|
||||||
|
#COL_UPDATE_COMP_(12): 0.552074126899242E-01
|
||||||
|
#COL_UPDATE_COMP_(13): 0.794003605842590E-01
|
||||||
|
#COL_UPDATE_COMP_(14): -0.999749153852463E-01
|
||||||
|
#COL_UPDATE_COMP_(15): 0.135955372825265E-01
|
||||||
|
#COL_UPDATE_COMP_(16): -0.876737236976624E-01
|
||||||
|
#COL_UPDATE_COMP_(17): 0.210409909486771E+00
|
||||||
|
#COL_UPDATE_COMP_(18): 0.177621953189373E-01
|
||||||
|
#COL_UPDATE_COMP_(19): -0.151124328374863E+00
|
||||||
|
#COL_UPDATE_COMP_(20): 0.247122272849083E+00
|
||||||
|
#COL_UPDATE_COMP_(21): -0.161797225475311E+00
|
||||||
|
#COL_UPDATE_INDEX: 21
|
||||||
|
#COL_UPDATE_COMP_(01): -0.817385390400887E-01
|
||||||
|
#COL_UPDATE_COMP_(02): 0.108162150718272E-02
|
||||||
|
#COL_UPDATE_COMP_(03): 0.693925749510527E-02
|
||||||
|
#COL_UPDATE_COMP_(04): 0.493063451722264E-02
|
||||||
|
#COL_UPDATE_COMP_(05): -0.334013439714909E-01
|
||||||
|
#COL_UPDATE_COMP_(06): 0.323923602700233E-01
|
||||||
|
#COL_UPDATE_COMP_(07): 0.120032556355000E+00
|
||||||
|
#COL_UPDATE_COMP_(08): -0.119067849591374E-01
|
||||||
|
#COL_UPDATE_COMP_(09): -0.334841385483742E-01
|
||||||
|
#COL_UPDATE_COMP_(10): 0.125436363741755E-01
|
||||||
|
#COL_UPDATE_COMP_(11): -0.145120620727539E+00
|
||||||
|
#COL_UPDATE_COMP_(12): -0.101416520774364E-01
|
||||||
|
#COL_UPDATE_COMP_(13): -0.723919421434402E-01
|
||||||
|
#COL_UPDATE_COMP_(14): 0.134314149618149E+00
|
||||||
|
#COL_UPDATE_COMP_(15): -0.125767393037677E-01
|
||||||
|
#COL_UPDATE_COMP_(16): 0.361425074515864E-03
|
||||||
|
#COL_UPDATE_COMP_(17): -0.351854860782623E-01
|
||||||
|
#COL_UPDATE_COMP_(18): -0.506495498120785E-01
|
||||||
|
#COL_UPDATE_COMP_(19): -0.291761625558138E-01
|
||||||
|
#COL_UPDATE_COMP_(20): -0.932136957999319E-03
|
||||||
|
#COL_UPDATE_COMP_(21): -0.500183776021004E-01
|
||||||
|
#END_PACKET
|
@ -1,52 +0,0 @@
|
|||||||
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
|
|
||||||
real(c_double), dimension(:,:), allocatable :: A, A0, Ar
|
|
||||||
real(c_double), dimension(:,:), allocatable :: A0_inv
|
|
||||||
|
|
||||||
dim = 3
|
|
||||||
N_updates = 3
|
|
||||||
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) = 1.0d0
|
|
||||||
A(1,2) = 1.0d0
|
|
||||||
A(1,3) = -1.0d0
|
|
||||||
A(2,1) = 1.0d0
|
|
||||||
A(2,2) = 1.0d0
|
|
||||||
A(2,3) = 0.0d0
|
|
||||||
A(3,1) = -1.0d0
|
|
||||||
A(3,2) = 0.0d0
|
|
||||||
A(3,3) = -1.0d0
|
|
||||||
|
|
||||||
!! 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) = 0.0d0
|
|
||||||
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
|
|
52
fMaponiA3_test_3x3_3.f90
Normal file
52
fMaponiA3_test_3x3_3.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 :: Updates_index
|
||||||
|
real(c_double), dimension(:,:), allocatable :: A, S, Updates
|
||||||
|
real(c_double), dimension(:,:), allocatable :: S_inv
|
||||||
|
|
||||||
|
Dim = 3
|
||||||
|
N_updates = 3
|
||||||
|
allocate(Updates_index(Dim), A(Dim,Dim), S(Dim,Dim), Updates(Dim,Dim), S_inv(Dim,Dim))
|
||||||
|
|
||||||
|
!! Initialize A with M=3 and fill acc. to Eq. (17) from paper
|
||||||
|
A(1,1) = 1.0d0
|
||||||
|
A(1,2) = 1.0d0
|
||||||
|
A(1,3) = -1.0d0
|
||||||
|
A(2,1) = 1.0d0
|
||||||
|
A(2,2) = 1.0d0
|
||||||
|
A(2,3) = 0.0d0
|
||||||
|
A(3,1) = -1.0d0
|
||||||
|
A(3,2) = 0.0d0
|
||||||
|
A(3,3) = -1.0d0
|
||||||
|
|
||||||
|
!! Prepare the diagonal matrix S and the update matrix Updates
|
||||||
|
do i=1,Dim
|
||||||
|
Updates_index(i) = i
|
||||||
|
do j=1,Dim
|
||||||
|
if (i == j) then
|
||||||
|
S(i,j) = A(i,j)
|
||||||
|
S_inv(i,j) = 1.0d0 / S(i,j)
|
||||||
|
else
|
||||||
|
S(i,j) = 0.0d0
|
||||||
|
S_inv(i,j) = 0.0d0
|
||||||
|
end if
|
||||||
|
Updates(i,j) = A(i,j) - S(i,j)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
|
||||||
|
|
||||||
|
do i=1,Dim
|
||||||
|
do j=1,Dim
|
||||||
|
write(*,"(F3.0,3X)", advance="no") S_inv(i,j)
|
||||||
|
end do
|
||||||
|
write(*,*)
|
||||||
|
end do
|
||||||
|
|
||||||
|
deallocate(Updates_index, A, S, Updates, S_inv)
|
||||||
|
end program
|
139
fMaponiA3_test_4x4_2.f90
Normal file
139
fMaponiA3_test_4x4_2.f90
Normal file
@ -0,0 +1,139 @@
|
|||||||
|
program Interface_test
|
||||||
|
use Sherman_Morrison, only : MaponiA3
|
||||||
|
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer i, j, col !! Iterators
|
||||||
|
integer(c_int) :: Dim, N_updates
|
||||||
|
integer(c_int), dimension(:), allocatable :: Updates_index
|
||||||
|
real(c_double), dimension(:,:), allocatable :: S, A, Updates
|
||||||
|
real(c_double), dimension(:,:), allocatable :: S_inv, A_inv
|
||||||
|
|
||||||
|
Dim = 4
|
||||||
|
N_updates = 2
|
||||||
|
allocate( S(Dim,Dim), S_inv(Dim,Dim), A(Dim,Dim), A_inv(Dim,Dim), &
|
||||||
|
Updates(Dim,N_updates), Updates_index(N_updates))
|
||||||
|
|
||||||
|
!! Initialize S, S_inv, A and A_inv
|
||||||
|
S(1,1) = 1.0d0
|
||||||
|
S(1,2) = 0.0d0
|
||||||
|
S(1,3) = 1.0d0
|
||||||
|
S(1,4) = -1.0d0
|
||||||
|
S(2,1) = 0.0d0
|
||||||
|
S(2,2) = 1.0d0
|
||||||
|
S(2,3) = 1.0d0
|
||||||
|
S(2,4) = 0.0d0
|
||||||
|
S(3,1) = -1.0d0
|
||||||
|
S(3,2) = 0.0d0
|
||||||
|
S(3,3) = -1.0d0
|
||||||
|
S(3,4) = 0.0d0
|
||||||
|
S(4,1) = 1.0d0
|
||||||
|
S(4,2) = 1.0d0
|
||||||
|
S(4,3) = 1.0d0
|
||||||
|
S(4,4) = 1.0d0
|
||||||
|
|
||||||
|
S_inv(1,1) = 1.0d0
|
||||||
|
S_inv(1,2) = -1.0d0
|
||||||
|
S_inv(1,3) = 1.0d0
|
||||||
|
S_inv(1,4) = 1.0d0
|
||||||
|
S_inv(2,1) = 1.0d0
|
||||||
|
S_inv(2,2) = 0.0d0
|
||||||
|
S_inv(2,3) = 2.0d0
|
||||||
|
S_inv(2,4) = 1.0d0
|
||||||
|
S_inv(3,1) = -1.0d0
|
||||||
|
S_inv(3,2) = 1.0d0
|
||||||
|
S_inv(3,3) = -2.0d0
|
||||||
|
S_inv(3,4) = -1.0d0
|
||||||
|
S_inv(4,1) = -1.0d0
|
||||||
|
S_inv(4,2) = 0.0d0
|
||||||
|
S_inv(4,3) = -1.0d0
|
||||||
|
S_inv(4,4) = 0.0d0
|
||||||
|
|
||||||
|
A(1,1) = 1.0d0
|
||||||
|
A(1,2) = 0.0d0
|
||||||
|
A(1,3) = 1.0d0
|
||||||
|
A(1,4) = -1.0d0
|
||||||
|
A(2,1) = 0.0d0
|
||||||
|
A(2,2) = -1.0d0
|
||||||
|
A(2,3) = 1.0d0
|
||||||
|
A(2,4) = -1.0d0
|
||||||
|
A(3,1) = -1.0d0
|
||||||
|
A(3,2) = 0.0d0
|
||||||
|
A(3,3) = -1.0d0
|
||||||
|
A(3,4) = 0.0d0
|
||||||
|
A(4,1) = 1.0d0
|
||||||
|
A(4,2) = 1.0d0
|
||||||
|
A(4,3) = 1.0d0
|
||||||
|
A(4,4) = 1.0d0
|
||||||
|
|
||||||
|
A_inv(1,1) = 0.0d0
|
||||||
|
A_inv(1,2) = -1.0d0
|
||||||
|
A_inv(1,3) = -2.0d0
|
||||||
|
A_inv(1,4) = -1.0d0
|
||||||
|
A_inv(2,1) = 1.0d0
|
||||||
|
A_inv(2,2) = 0.0d0
|
||||||
|
A_inv(2,3) = 2.0d0
|
||||||
|
A_inv(2,4) = 1.0d0
|
||||||
|
A_inv(3,1) = 0.0d0
|
||||||
|
A_inv(3,2) = 1.0d0
|
||||||
|
A_inv(3,3) = 1.0d0
|
||||||
|
A_inv(3,4) = 1.0d0
|
||||||
|
A_inv(4,1) = -1.0d0
|
||||||
|
A_inv(4,2) = 0.0d0
|
||||||
|
A_inv(4,3) = -1.0d0
|
||||||
|
A_inv(4,4) = 0.0d0
|
||||||
|
|
||||||
|
!! Prepare Updates and Updates_index
|
||||||
|
Updates(1,1) = 0
|
||||||
|
Updates(1,2) = 0
|
||||||
|
Updates(2,1) = -2
|
||||||
|
Updates(2,2) = -1
|
||||||
|
Updates(3,1) = 0
|
||||||
|
Updates(3,2) = 0
|
||||||
|
Updates(4,1) = 0
|
||||||
|
Updates(4,2) = 0
|
||||||
|
|
||||||
|
Updates_index(1) = 2
|
||||||
|
Updates_index(2) = 4
|
||||||
|
|
||||||
|
!! Write current S and S_inv to file for check in Octave
|
||||||
|
open(unit = 2000, file = "Slater_old.dat")
|
||||||
|
open(unit = 3000, file = "Slater_old_inv.dat")
|
||||||
|
do i=1,dim
|
||||||
|
do j=1,dim
|
||||||
|
write(2000,"(E23.15, 1X)", advance="no") S(i,j)
|
||||||
|
write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
||||||
|
end do
|
||||||
|
write(2000,*)
|
||||||
|
write(3000,*)
|
||||||
|
end do
|
||||||
|
close(2000)
|
||||||
|
close(3000)
|
||||||
|
|
||||||
|
!! Update S
|
||||||
|
do i=1,N_updates
|
||||||
|
do j=1,Dim
|
||||||
|
col = Updates_index(i)
|
||||||
|
S(j,col) = S(j,col) + Updates(j,i)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
!! Update S_inv
|
||||||
|
call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
|
||||||
|
|
||||||
|
!! 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")
|
||||||
|
do i=1,dim
|
||||||
|
do j=1,dim
|
||||||
|
write(4000,"(E23.15, 1X)", advance="no") S(i,j)
|
||||||
|
write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
|
||||||
|
end do
|
||||||
|
write(4000,*)
|
||||||
|
write(5000,*)
|
||||||
|
end do
|
||||||
|
close(4000)
|
||||||
|
close(5000)
|
||||||
|
|
||||||
|
deallocate(Updates_index, A, A_inv, S, Updates, S_inv)
|
||||||
|
end program
|
513
test.dataset.dat
513
test.dataset.dat
@ -1,513 +0,0 @@
|
|||||||
#START_PACKET
|
|
||||||
#CYCLE_ID: 13
|
|
||||||
#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
|
|
||||||
(01,01) -0.123240642249584E+00 0.311919238733319E+02
|
|
||||||
(01,02) 0.150952935218811E+00 0.391211616261786E+02
|
|
||||||
(01,03) 0.871514901518822E-01 0.230468185418855E+02
|
|
||||||
(01,04) -0.150895461440086E+00 0.385544395586345E+02
|
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|
||||||
(19,17) -0.182546600699425E+00 -0.370670813302335E+01
|
|
||||||
(19,18) -0.147651746869087E+00 -0.476882671010381E+01
|
|
||||||
(19,19) -0.701333060860634E-01 -0.148427101363476E+01
|
|
||||||
(19,20) 0.668072421103716E-02 0.220237913196195E+01
|
|
||||||
(19,21) 0.869733467698097E-02 0.117938679293896E+01
|
|
||||||
(20,01) -0.449361046776175E-02 0.902376000084666E+00
|
|
||||||
(20,02) 0.220308941788971E-02 -0.801193767960690E+00
|
|
||||||
(20,03) 0.513966614380479E-02 -0.307272834790146E+01
|
|
||||||
(20,04) -0.225867680273950E-02 -0.110857606565975E+01
|
|
||||||
(20,05) 0.263794837519526E-02 -0.320007272165156E+01
|
|
||||||
(20,06) 0.947628752328455E-03 -0.121510907580541E+01
|
|
||||||
(20,07) 0.152274832129478E+00 -0.703746631901387E-01
|
|
||||||
(20,08) -0.117567442357540E+00 -0.221727238903005E+01
|
|
||||||
(20,09) -0.206277355551720E+00 -0.190035138613005E+01
|
|
||||||
(20,10) -0.207551613450050E+00 0.118705706035607E+01
|
|
||||||
(20,11) 0.124761372804642E+00 0.218395870949059E+01
|
|
||||||
(20,12) 0.863072555512190E-02 -0.225848673886085E+01
|
|
||||||
(20,13) -0.714888703078032E-02 0.183569641575782E+01
|
|
||||||
(20,14) 0.456247404217720E-01 -0.103488813996630E+01
|
|
||||||
(20,15) -0.708496421575546E-01 -0.190399084333949E+00
|
|
||||||
(20,16) 0.107937427237630E-01 -0.149848769988273E+00
|
|
||||||
(20,17) -0.103561900556087E+00 0.263149954374569E+00
|
|
||||||
(20,18) 0.195673510432243E+00 0.226312056314707E+01
|
|
||||||
(20,19) -0.138991530984640E-01 -0.215379472713573E+00
|
|
||||||
(20,20) -0.738288741558790E-02 -0.717177684354636E+00
|
|
||||||
(20,21) 0.119809703901410E-01 0.395015106415659E+00
|
|
||||||
(21,01) -0.111714076995850E+01 -0.157006272972466E+01
|
|
||||||
(21,02) 0.136832118034363E+01 -0.165695410559176E+01
|
|
||||||
(21,03) 0.789960503578186E+00 -0.102464959222303E+01
|
|
||||||
(21,04) -0.136850726604462E+01 -0.197490477262258E+01
|
|
||||||
(21,05) -0.790138483047485E+00 -0.123963009795365E+01
|
|
||||||
(21,06) -0.111746346950531E+01 0.127940329351346E+01
|
|
||||||
(21,07) -0.158849164843559E+00 -0.115726516828563E-01
|
|
||||||
(21,08) 0.157852247357368E+00 0.278837130191972E+00
|
|
||||||
(21,09) 0.170709997415543E+00 0.100161817596371E+00
|
|
||||||
(21,10) 0.214689865708351E+00 -0.726523579353106E-01
|
|
||||||
(21,11) -0.167143829166889E-01 -0.678547976954667E-01
|
|
||||||
(21,12) -0.241510886698961E-01 0.377502144275716E-01
|
|
||||||
(21,13) -0.105082295835018E+00 -0.447407742013355E+00
|
|
||||||
(21,14) 0.101131219416857E-01 0.419175912148910E+00
|
|
||||||
(21,15) 0.525299832224846E-01 -0.233384037060628E+00
|
|
||||||
(21,16) -0.143686249852180E+00 -0.418753822037995E-02
|
|
||||||
(21,17) 0.132168933749199E+00 -0.856999606537821E-01
|
|
||||||
(21,18) -0.693865939974785E-01 -0.714580334063162E-02
|
|
||||||
(21,19) 0.104032047092915E+00 -0.161645225161624E-01
|
|
||||||
(21,20) 0.185707733035088E+00 -0.856160510487734E-02
|
|
||||||
(21,21) -0.296475943177938E-01 0.957054267749156E-01
|
|
||||||
#COL_UPDATE_INDEX: 12
|
|
||||||
#COL_UPDATE_COMP_(01): 0.102125488221645E+00
|
|
||||||
#COL_UPDATE_COMP_(02): 0.962643101811409E-01
|
|
||||||
#COL_UPDATE_COMP_(03): -0.180085301399231E-01
|
|
||||||
#COL_UPDATE_COMP_(04): -0.116052091121674E+00
|
|
||||||
#COL_UPDATE_COMP_(05): 0.100100971758366E-01
|
|
||||||
#COL_UPDATE_COMP_(06): 0.168905649334192E-01
|
|
||||||
#COL_UPDATE_COMP_(07): -0.168554261326790E-01
|
|
||||||
#COL_UPDATE_COMP_(08): 0.334977582097054E-01
|
|
||||||
#COL_UPDATE_COMP_(09): 0.775983557105064E-01
|
|
||||||
#COL_UPDATE_COMP_(10): -0.509594380855560E-01
|
|
||||||
#COL_UPDATE_COMP_(11): -0.110948169603944E-01
|
|
||||||
#COL_UPDATE_COMP_(12): -0.301160980015993E-01
|
|
||||||
#COL_UPDATE_COMP_(13): -0.210931494832039E+00
|
|
||||||
#COL_UPDATE_COMP_(14): -0.409047538414598E-02
|
|
||||||
#COL_UPDATE_COMP_(15): 0.239971160888672E+00
|
|
||||||
#COL_UPDATE_COMP_(16): -0.458180941641331E-01
|
|
||||||
#COL_UPDATE_COMP_(17): 0.231322161853313E-01
|
|
||||||
#COL_UPDATE_COMP_(18): -0.548814050853252E-01
|
|
||||||
#COL_UPDATE_COMP_(19): 0.185034181922674E-01
|
|
||||||
#COL_UPDATE_COMP_(20): -0.714888703078032E-02
|
|
||||||
#COL_UPDATE_COMP_(21): -0.105082295835018E+00
|
|
||||||
#COL_UPDATE_INDEX: 13
|
|
||||||
#COL_UPDATE_COMP_(01): -0.727039668709040E-02
|
|
||||||
#COL_UPDATE_COMP_(02): -0.329451821744442E-01
|
|
||||||
#COL_UPDATE_COMP_(03): 0.230633586645126E+00
|
|
||||||
#COL_UPDATE_COMP_(04): 0.322856456041336E-01
|
|
||||||
#COL_UPDATE_COMP_(05): 0.188164815306664E+00
|
|
||||||
#COL_UPDATE_COMP_(06): 0.976034477353096E-01
|
|
||||||
#COL_UPDATE_COMP_(07): 0.124376058578491E+00
|
|
||||||
#COL_UPDATE_COMP_(08): -0.241902604699135E+00
|
|
||||||
#COL_UPDATE_COMP_(09): -0.214029267430305E+00
|
|
||||||
#COL_UPDATE_COMP_(10): -0.164923388510942E-01
|
|
||||||
#COL_UPDATE_COMP_(11): -0.796175077557564E-01
|
|
||||||
#COL_UPDATE_COMP_(12): 0.552074126899242E-01
|
|
||||||
#COL_UPDATE_COMP_(13): 0.794003605842590E-01
|
|
||||||
#COL_UPDATE_COMP_(14): -0.999749153852463E-01
|
|
||||||
#COL_UPDATE_COMP_(15): 0.135955372825265E-01
|
|
||||||
#COL_UPDATE_COMP_(16): -0.876737236976624E-01
|
|
||||||
#COL_UPDATE_COMP_(17): 0.210409909486771E+00
|
|
||||||
#COL_UPDATE_COMP_(18): 0.177621953189373E-01
|
|
||||||
#COL_UPDATE_COMP_(19): -0.151124328374863E+00
|
|
||||||
#COL_UPDATE_COMP_(20): 0.247122272849083E+00
|
|
||||||
#COL_UPDATE_COMP_(21): -0.161797225475311E+00
|
|
||||||
#COL_UPDATE_INDEX: 21
|
|
||||||
#COL_UPDATE_COMP_(01): -0.817385390400887E-01
|
|
||||||
#COL_UPDATE_COMP_(02): 0.108162150718272E-02
|
|
||||||
#COL_UPDATE_COMP_(03): 0.693925749510527E-02
|
|
||||||
#COL_UPDATE_COMP_(04): 0.493063451722264E-02
|
|
||||||
#COL_UPDATE_COMP_(05): -0.334013439714909E-01
|
|
||||||
#COL_UPDATE_COMP_(06): 0.323923602700233E-01
|
|
||||||
#COL_UPDATE_COMP_(07): 0.120032556355000E+00
|
|
||||||
#COL_UPDATE_COMP_(08): -0.119067849591374E-01
|
|
||||||
#COL_UPDATE_COMP_(09): -0.334841385483742E-01
|
|
||||||
#COL_UPDATE_COMP_(10): 0.125436363741755E-01
|
|
||||||
#COL_UPDATE_COMP_(11): -0.145120620727539E+00
|
|
||||||
#COL_UPDATE_COMP_(12): -0.101416520774364E-01
|
|
||||||
#COL_UPDATE_COMP_(13): -0.723919421434402E-01
|
|
||||||
#COL_UPDATE_COMP_(14): 0.134314149618149E+00
|
|
||||||
#COL_UPDATE_COMP_(15): -0.125767393037677E-01
|
|
||||||
#COL_UPDATE_COMP_(16): 0.361425074515864E-03
|
|
||||||
#COL_UPDATE_COMP_(17): -0.351854860782623E-01
|
|
||||||
#COL_UPDATE_COMP_(18): -0.506495498120785E-01
|
|
||||||
#COL_UPDATE_COMP_(19): -0.291761625558138E-01
|
|
||||||
#COL_UPDATE_COMP_(20): -0.932136957999319E-03
|
|
||||||
#COL_UPDATE_COMP_(21): -0.500183776021004E-01
|
|
||||||
#END_PACKET
|
|
@ -51,7 +51,7 @@ int test_cycle(H5File file, int cycle) {
|
|||||||
showMatrix(slater_matrix, dim, "Slater");
|
showMatrix(slater_matrix, dim, "Slater");
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
MaponiA3(slater_matrix, slater_inverse, dim, nupdates, updates, col_update_index);
|
MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
|
||||||
|
|
||||||
#ifdef DEBUG
|
#ifdef DEBUG
|
||||||
showMatrix(slater_inverse, dim, "Inverse");
|
showMatrix(slater_inverse, dim, "Inverse");
|
||||||
@ -71,7 +71,7 @@ int test_cycle(H5File file, int cycle) {
|
|||||||
|
|
||||||
int main(int argc, char **argv) {
|
int main(int argc, char **argv) {
|
||||||
if (argc != 2) {
|
if (argc != 2) {
|
||||||
std::cerr << "usage: ./test_dataset <cycle>" << std::endl;
|
std::cerr << "usage: ./test <cycle>" << std::endl;
|
||||||
return 1;
|
return 1;
|
||||||
}
|
}
|
||||||
int cycle = std::stoi(argv[1]);
|
int cycle = std::stoi(argv[1]);
|
||||||
|
Loading…
Reference in New Issue
Block a user