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https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
Rewrote matMul function so it doesn't declare memory inside.
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8
Makefile
8
Makefile
@ -1,8 +1,8 @@
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## Compilers
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ARCH =
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H5CXX = h5c++
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CXX = clang++
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FC = flang
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H5CXX = h5c++ -std=gnu++11
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CXX = g++
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FC = gfortran
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## Compiler flags
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H5CXXFLAGS = -O0 -g
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@ -55,7 +55,7 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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## Fortran modules
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
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$(FC) $(FFLAGS) $(ARCH) -J$(OBJ_DIR)/ -c -o $@ $<
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## Fortran objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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@ -3,6 +3,7 @@
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#include <iostream>
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#include <cmath>
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#include <string>
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#include <cstring>
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using namespace std;
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template<typename T>
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@ -76,6 +77,18 @@ T *matMul(T *A, T *B, unsigned int M) {
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return C;
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}
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template<typename T>
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void matMul2(T *A, T *B, T *C, unsigned int M) {
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memset(C,0,M*M*sizeof(T));
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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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C[i*M+j] += A[i*M+k] * B[k*M+j];
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}
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}
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}
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}
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template<typename T1, typename T2>
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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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@ -68,16 +68,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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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,
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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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double *next = new double[Dim*Dim] {0};
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double *last;
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last = Slater_inv;
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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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component = Updates_index[p[k] - 1]; // comp = 2, 4
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for (l = 0; l < N_updates; l++) {
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k = l + 1;
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component = Updates_index[p[k] - 1];
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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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@ -85,16 +82,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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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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// 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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}
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matMul2(Al, last, next, Dim);
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double *tmp = next;
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next = last;
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last = tmp;
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}
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memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
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for (l = 0; l < N_updates; l++) {
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for (k = 0; k < N_updates + 1; k++) {
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@ -102,7 +96,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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delete[] ylk[l];
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}
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delete[] Al;
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delete[] Al, next;
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delete[] p, breakdown;
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}
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("datasets/update_cycle_13.dat", &
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call Read_dataset("datasets/update_cycle_8169.dat", &
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cycle_id, &
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dim, &
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n_updates, &
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