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https://github.com/TREX-CoE/Sherman-Morrison.git
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Merge pull request #9 from fmgjcoppens/fix/cpp_interface
Fix/cpp interface
This commit is contained in:
François Coppens
GitHub
commit
a5e8ab82e9
3
.gitignore
vendored
3
.gitignore
vendored
@ -7,4 +7,5 @@ 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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datasets/datasets.*
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22
Helpers.hpp
22
Helpers.hpp
@ -7,9 +7,9 @@ using namespace std;
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template<typename T>
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unsigned int getMaxIndex(T *vector, unsigned int size) {
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unsigned int i;
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unsigned int max = vector[0];
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unsigned int maxi = 0;
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unsigned int i = 0;
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unsigned int maxi = i;
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unsigned int max = vector[maxi];
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for (i = 1; i < size; i++) {
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if (vector[i] > max) {
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max = vector[i];
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@ -51,19 +51,6 @@ void showMatrix(T *matrix, unsigned int M, string name) {
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cout << endl;
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}
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template<typename T>
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void showMatrixT(T **matrix, unsigned int size, string name) {
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cout << name << " = " << endl;
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for (unsigned int i = 0; i < size; i++) {
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cout << "[ ";
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for (unsigned int j = 0; j < size; j++) {
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cout << matrix[j][i] << " ";
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}
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cout << " ]" << endl;
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}
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cout << endl;
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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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@ -77,7 +64,7 @@ T *transpose(T *A, unsigned int M) {
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template<typename T>
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T *matMul(T *A, T *B, unsigned int M) {
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T *C = new T[M*M];
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T *C = new T[M*M] {0};
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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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for (unsigned int k = 0; k < M; k++) {
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@ -135,7 +122,6 @@ T matDet(T **A, unsigned int M) {
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delete [] temp;
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}
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template<typename T>
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bool is_identity(T *A, unsigned int M, double tolerance) {
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for (unsigned int i = 0; i < M; i++) {
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@ -1,4 +1,4 @@
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module Utils
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module Helpers
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implicit none
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contains
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subroutine Read_dataset(filename, &
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@ -53,4 +53,19 @@ module Utils
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!! End of reading the dataset from file
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close(1000)
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end subroutine Read_dataset
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end module Utils
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subroutine Transpose(S_inv, S_inv_transpose, dim)
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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implicit none
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integer, intent(in) :: dim
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real(c_double), allocatable, intent(in) :: S_inv(:,:)
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real(c_double), allocatable, intent(inout) :: S_inv_transpose(:,:)
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integer :: i, j
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do i=1,dim
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do j=1,dim
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S_inv_transpose(i,j) = S_inv(j,i)
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end do
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end do
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end subroutine Transpose
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end module Helpers
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17
Makefile
17
Makefile
@ -2,20 +2,21 @@
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## Used compilers
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H5CXX = h5c++
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CXX = clang++
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FC = flang
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CXX = icpc
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FC = ifort
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## Compiler flags & common obs & libs
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CXXFLAGS = -O0 #-debug full -traceback
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FFLAGS = -O0 #-debug full -traceback
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H5CXXFLAGS = -O0 -g
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CXXFLAGS = -O0 -g -traceback
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FFLAGS = -O0 -g -traceback
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FLIBS = -lstdc++
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OBJS = SM_MaponiA3.o
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## Deps & objs for C++ cMaponiA3_test_3x3_3
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cMaponiA3_test_3x3_3OBJ = cMaponiA3_test_3x3_3.o
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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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fMaponiA3_test_4x4_2OBJ = Helpers_mod.o SM_MaponiA3_mod.o fMaponiA3_test_4x4_2.o
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QMCChem_dataset_testOBJ = Helpers_mod.o SM_MaponiA3_mod.o QMCChem_dataset_test.o
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## Default build target: build everything
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@ -32,7 +33,7 @@ all: cMaponiA3_test_3x3_3 fMaponiA3_test_3x3_3 fMaponiA3_test_4x4_2 QMCChem_data
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## Explicit recipe to trigger rebuild and relinking when headerfile is changed
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SM_MaponiA3.o: SM_MaponiA3.cpp Helpers.hpp
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$(CXX) $(ARCH) $(CXXFLAGS) -c -o $@ $<
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$(CXX) $(ARCH) $(CXXFLAGS) -fPIC -c -o $@ $<
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## Build tagets
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@ -64,4 +65,4 @@ QMCChem_dataset_test: $(QMCChem_dataset_testOBJ) $(OBJS)
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$(FC) $(ARCH) $(FFLAGS) $(FLIBS) -o $@ $^
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tests/test: tests/test.cpp SM_MaponiA3.o
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$(H5CXX) $(ARCH) $(CXXFLAGS) -o $@ $^
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$(H5CXX) $(ARCH) $(H5CXXFLAGS) -o $@ $^
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@ -1,16 +1,15 @@
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program QMCChem_dataset_test
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use Sherman_Morrison, only : MaponiA3
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use Utils, only : Read_dataset
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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use Sherman_Morrison
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use Helpers
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implicit none
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integer :: i, j, col !! Iterators
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integer :: cycle_id, dim, n_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_trans
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("dataset.dat", &
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call Read_dataset("datasets/update_cycle_13.dat", &
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cycle_id, &
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dim, &
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n_updates, &
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@ -18,6 +17,7 @@ program QMCChem_dataset_test
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S_inv, &
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Updates_index, &
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Updates)
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allocate(S_inv_t(dim,dim))
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!! Write current S and S_inv to file for check in Octave
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open(unit = 2000, file = "Slater_old.dat")
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@ -52,7 +52,13 @@ program QMCChem_dataset_test
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end do
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!! Update S_inv
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call MaponiA3(S_inv, dim, n_updates, Updates, Updates_index)
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!! S_inv needs to be transposed first before it
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!! goes to MaponiA3
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call Transpose(S_inv, S_inv_t, dim)
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call MaponiA3(S_inv_t, dim, n_updates, Updates, Updates_index)
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!! S_inv_t needs to be transposed back before we
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!! can multiply it with S to test unity
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call Transpose(S_inv_t, S_inv, dim)
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!! Write new S and S_inv to file for check in Octave
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open(unit = 4000, file = "Slater.dat")
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@ -68,5 +74,5 @@ program QMCChem_dataset_test
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close(4000)
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close(5000)
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deallocate(S, S_inv, Updates, Updates_index)
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deallocate(S, S_inv, S_inv_t, Updates, Updates_index)
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end program
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@ -4,15 +4,17 @@
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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void MaponiA3(double *Slater_inv, unsigned int Dim,
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unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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unsigned int k, l, lbar, i, j, tmp, component;
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unsigned int *p = new unsigned int[N_updates + 1];
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unsigned int *p = new unsigned int[N_updates + 1] {0};
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double alpha, beta;
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double *breakdown = new double[N_updates + 1];
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double *breakdown = new double[N_updates + 1] {0};
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double *Al = new double[Dim * Dim];
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p[0] = 0;
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// Populate update-order vector
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for (i = 0; i < N_updates; i++) {
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p[i + 1] = i + 1;
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}
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@ -30,7 +32,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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for (k = 1; k < N_updates + 1; k++) {
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1) + (j-1)*Dim]
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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* Updates[(k-1)*Dim + (j-1)];
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}
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}
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@ -43,8 +45,8 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
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}
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lbar = getMaxIndex(breakdown, N_updates + 1);
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// Reset breakdown back to 0 for next round to avoid case where its
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// first element is always the largest
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// Reset breakdown back to 0 for next round to avoid case where
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// its first element is always the largest
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for (i = 0; i < N_updates + 1; i++) {
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breakdown[i] = 0;
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}
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@ -60,18 +62,18 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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for (k = l + 1; k < N_updates + 1; k++) {
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alpha = ylk[l - 1][p[k]][component] / beta;
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for (i = 1; i < Dim + 1; i++) {
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ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] - alpha * ylk[l - 1][p[l]][i];
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ylk[l][p[k]][i] = ylk[l - 1][p[k]][i]
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- alpha * ylk[l - 1][p[l]][i];
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}
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}
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}
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// Keep the memory location of the passed array 'Slater_inv' before
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// 'Slater_inv' gets reassigned by 'matMul(...)' in the next line, by creating
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// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
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// 'Slater_inv' gets reassigned by 'matMul(...)' in the next line,
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// by creating a new pointer 'copy' that points to whereever
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// 'Slater_inv' points to now.
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double *copy = Slater_inv;
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Slater_inv = transpose(Slater_inv, Dim);
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// Construct A-inverse from A0-inverse and the ylk
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for (l = 0; l < N_updates; l++) { // l = 0, 1
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k = l + 1; // k = 1, 2
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@ -79,15 +81,15 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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beta = 1 + ylk[l][p[k]][component];
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i * Dim + j] = (i == j) - (j == component - 1) * ylk[l][p[k]][i + 1] / beta;
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Al[i*Dim + j] = (i == j) - (j == component-1)
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* ylk[l][p[k]][i + 1] / beta;
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}
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}
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Slater_inv = matMul(Al, Slater_inv, Dim);
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}
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Slater_inv = transpose(Slater_inv, Dim);
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// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
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// Assign the new values of 'Slater_inv' to the old values
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// in 'copy[][]'
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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copy[i * Dim + j] = Slater_inv[i * Dim + j];
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@ -1,4 +1,5 @@
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module Sherman_Morrison
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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interface
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subroutine MaponiA3(Slater_inv, dim, n_updates, Updates, Updates_index) bind(C, name="MaponiA3_f")
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use, intrinsic :: iso_c_binding, only : c_int, c_double
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@ -1,12 +1,9 @@
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// main.cpp
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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#include <cstdlib>
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#include <ctime>
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int main() {
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srand((unsigned) time(0));
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unsigned int M = 3; // Dimension of the Slater-matrix
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unsigned int i, j; // Indices for iterators
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@ -39,16 +36,14 @@ int main() {
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for (i = 0; i < M; i++) {
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A0[i*M + i] = A[i*M + i];
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A0_inv[i*M + i] = 1.0/A[i*M + i];
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Ar_index[i] = i;
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Ar_index[i] = i+1; // ! First column needs to start with 1 !
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for (j = 0; j < M; j++) {
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Ar[i*M + j] = A[i*M + j] - A0[i*M + j];
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}
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}
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// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
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unsigned int dim = M;
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unsigned int n_updates = M;
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MaponiA3(A0_inv, dim, n_updates, Ar, Ar_index);
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MaponiA3(A0_inv, M, M, Ar, Ar_index);
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showMatrix(A0_inv, M, "A0_inv");
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// Deallocate all vectors and matrices
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546
datasets/datasets.small.dat
Normal file
546
datasets/datasets.small.dat
Normal file
@ -0,0 +1,546 @@
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#START_PACKET
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#CYCLE_ID: 13
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#SLATER_MATRIX_DIM: 21
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#NUPDATES: 3
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(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
|
||||
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||||
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||||
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|
||||
#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
|
||||
|
||||
#START_PACKET
|
||||
#CYCLE_ID: 8169
|
||||
#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
|
||||
(01,01) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(01,02) 0.000000000000000E+00 0.100000000000000E+01
|
||||
(01,03) 0.100000000000000E+01 -0.100000000000000E+01
|
||||
(01,04) -0.100000000000000E+01 -0.100000000000000E+01
|
||||
(02,01) 0.000000000000000E+00 -0.100000000000000E+01
|
||||
(02,02) 0.100000000000000E+01 0.000000000000000E+00
|
||||
(02,03) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(02,04) 0.000000000000000E+00 0.000000000000000E+00
|
||||
(03,01) -0.100000000000000E+01 0.100000000000000E+01
|
||||
(03,02) 0.000000000000000E+00 0.200000000000000E+01
|
||||
(03,03) -0.100000000000000E+01 -0.200000000000000E+01
|
||||
(03,04) 0.000000000000000E+00 -0.100000000000000E+01
|
||||
(04,01) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(04,02) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(04,03) 0.100000000000000E+01 -0.100000000000000E+01
|
||||
(04,04) 0.100000000000000E+01 0.000000000000000E+00
|
||||
#COL_UPDATE_INDEX: 2
|
||||
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(02): -0.200000000000000E+01
|
||||
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
|
||||
#COL_UPDATE_INDEX: 4
|
||||
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(02): -0.100000000000000E+01
|
||||
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
|
||||
#END_PACKET
|
||||
BIN
datasets/datasets.small.hdf5
Normal file
BIN
datasets/datasets.small.hdf5
Normal file
Binary file not shown.
32
datasets/update_cycle_8169.dat
Normal file
32
datasets/update_cycle_8169.dat
Normal file
@ -0,0 +1,32 @@
|
||||
#START_PACKET
|
||||
#CYCLE_ID: 8169
|
||||
#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
|
||||
(01,01) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(01,02) 0.000000000000000E+00 0.100000000000000E+01
|
||||
(01,03) 0.100000000000000E+01 -0.100000000000000E+01
|
||||
(01,04) -0.100000000000000E+01 -0.100000000000000E+01
|
||||
(02,01) 0.000000000000000E+00 -0.100000000000000E+01
|
||||
(02,02) 0.100000000000000E+01 0.000000000000000E+00
|
||||
(02,03) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(02,04) 0.000000000000000E+00 0.000000000000000E+00
|
||||
(03,01) -0.100000000000000E+01 0.100000000000000E+01
|
||||
(03,02) 0.000000000000000E+00 0.200000000000000E+01
|
||||
(03,03) -0.100000000000000E+01 -0.200000000000000E+01
|
||||
(03,04) 0.000000000000000E+00 -0.100000000000000E+01
|
||||
(04,01) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(04,02) 0.100000000000000E+01 0.100000000000000E+01
|
||||
(04,03) 0.100000000000000E+01 -0.100000000000000E+01
|
||||
(04,04) 0.100000000000000E+01 0.000000000000000E+00
|
||||
#COL_UPDATE_INDEX: 2
|
||||
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(02): -0.200000000000000E+01
|
||||
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
|
||||
#COL_UPDATE_INDEX: 4
|
||||
#COL_UPDATE_COMP_(01): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(02): -0.100000000000000E+01
|
||||
#COL_UPDATE_COMP_(03): 0.000000000000000E+00
|
||||
#COL_UPDATE_COMP_(04): 0.000000000000000E+00
|
||||
#END_PACKET
|
||||
@ -1,6 +1,5 @@
|
||||
program Interface_test
|
||||
use Sherman_Morrison, only : MaponiA3
|
||||
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
||||
use Sherman_Morrison
|
||||
implicit none
|
||||
|
||||
integer i, j !! Iterators
|
||||
@ -24,6 +23,14 @@ program Interface_test
|
||||
A(3,2) = 0.0d0
|
||||
A(3,3) = -1.0d0
|
||||
|
||||
do i=1,Dim
|
||||
do j=1,Dim
|
||||
write(*,"(F3.0,3X)", advance="no") A(i,j)
|
||||
end do
|
||||
write(*,*)
|
||||
end do
|
||||
write(*,*)
|
||||
|
||||
!! Prepare the diagonal matrix S and the update matrix Updates
|
||||
do i=1,Dim
|
||||
Updates_index(i) = i
|
||||
|
||||
@ -1,17 +1,17 @@
|
||||
program Interface_test
|
||||
use Sherman_Morrison, only : MaponiA3
|
||||
use, intrinsic :: iso_c_binding, only : c_int, c_double
|
||||
use Sherman_Morrison
|
||||
use Helpers
|
||||
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
|
||||
real(c_double), dimension(:,:), allocatable :: S_inv, S_inv_t, A_inv
|
||||
|
||||
Dim = 4
|
||||
N_updates = 2
|
||||
allocate( S(Dim,Dim), S_inv(Dim,Dim), A(Dim,Dim), A_inv(Dim,Dim), &
|
||||
allocate( S(Dim,Dim), S_inv(Dim,Dim), S_inv_t(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
|
||||
@ -110,6 +110,16 @@ program Interface_test
|
||||
close(2000)
|
||||
close(3000)
|
||||
|
||||
!! Write Updates to file to check
|
||||
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
|
||||
do i=1,N_updates
|
||||
do j=1,Dim
|
||||
@ -119,7 +129,9 @@ program Interface_test
|
||||
end do
|
||||
|
||||
!! Update S_inv
|
||||
call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
|
||||
call Transpose(S_inv, S_inv_t, Dim)
|
||||
call MaponiA3(S_inv_t, Dim, N_updates, Updates, Updates_index)
|
||||
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")
|
||||
|
||||
@ -7,7 +7,7 @@ def rl(rf):
|
||||
|
||||
|
||||
with h5py.File('datasets.hdf5', 'w') as f:
|
||||
with open('dataset.dat', 'r') as rf:
|
||||
with open('datasets.short.dat', 'r') as rf:
|
||||
while(1):
|
||||
line = rl(rf)
|
||||
if not line or not line.startswith('#START_PACKET'):
|
||||
|
||||
@ -9,7 +9,7 @@
|
||||
using namespace H5;
|
||||
#define DEBUG 1
|
||||
|
||||
const H5std_string FILE_NAME( "datasets.hdf5" );
|
||||
const H5std_string FILE_NAME( "datasets.small.hdf5" );
|
||||
|
||||
void read_int(H5File file, std::string key, unsigned int * data) {
|
||||
DataSet ds = file.openDataSet(key);
|
||||
@ -23,14 +23,13 @@ void read_double(H5File file, std::string key, double * data) {
|
||||
ds.close();
|
||||
}
|
||||
|
||||
|
||||
int test_cycle(H5File file, int cycle) {
|
||||
|
||||
/* Read the data */
|
||||
|
||||
std::string group = "cycle_" + std::to_string(cycle);
|
||||
|
||||
unsigned int dim, nupdates;
|
||||
unsigned int dim, nupdates, col, i, j;
|
||||
read_int(file, group + "/slater_matrix_dim", &dim);
|
||||
read_int(file, group + "/nupdates", &nupdates);
|
||||
|
||||
@ -39,6 +38,7 @@ int test_cycle(H5File file, int cycle) {
|
||||
|
||||
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);
|
||||
@ -48,23 +48,39 @@ int test_cycle(H5File file, int cycle) {
|
||||
|
||||
/* Test */
|
||||
#ifdef DEBUG
|
||||
showMatrix(slater_matrix, dim, "Slater");
|
||||
showMatrix(slater_matrix, dim, "OLD Slater");
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG
|
||||
showMatrix(slater_inverse, dim, "OLD Inverse");
|
||||
#endif
|
||||
|
||||
for (j = 0; j < nupdates; j++) {
|
||||
for (i = 0; i < dim; i++) {
|
||||
col = col_update_index[j];
|
||||
slater_matrix[i*dim + (col - 1)] += updates[i + j*dim];
|
||||
}
|
||||
}
|
||||
|
||||
MaponiA3(slater_inverse, dim, nupdates, updates, col_update_index);
|
||||
|
||||
#ifdef DEBUG
|
||||
showMatrix(slater_inverse, dim, "Inverse");
|
||||
showMatrix(slater_matrix, dim, "NEW Slater");
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG
|
||||
showMatrix(slater_inverse, dim, "NEW Inverse");
|
||||
#endif
|
||||
|
||||
double * res = matMul(slater_matrix, slater_inverse, dim);
|
||||
bool ok = is_identity(res, dim, 1.0e-8);
|
||||
bool ok = is_identity(res, dim, 0.5e-4);
|
||||
|
||||
#ifdef DEBUG
|
||||
showMatrix(res, dim, "Result");
|
||||
#endif
|
||||
|
||||
delete [] res, updates, col_update_index, slater_matrix, slater_inverse;
|
||||
delete [] res, updates, col_update_index,
|
||||
slater_matrix, slater_inverse;
|
||||
|
||||
return ok;
|
||||
}
|
||||
@ -77,12 +93,15 @@ int main(int argc, char **argv) {
|
||||
int cycle = std::stoi(argv[1]);
|
||||
H5File file(FILE_NAME, H5F_ACC_RDONLY);
|
||||
|
||||
bool ok = test_cycle(file, 21);
|
||||
bool ok = test_cycle(file, cycle);
|
||||
|
||||
if (ok) {
|
||||
std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
|
||||
} else {
|
||||
std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
|
||||
std::cerr << "ok -- cycle " << std::to_string(cycle)
|
||||
<< std::endl;
|
||||
}
|
||||
else {
|
||||
std::cerr << "failed -- cycle " << std::to_string(cycle)
|
||||
<< std::endl;
|
||||
}
|
||||
return ok;
|
||||
}
|
||||
|
||||
Loading…
Reference in New Issue
Block a user