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Rewrote matMul function so it doesn't declare memory inside.

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This commit is contained in:
François Coppens 2021-03-01 16:08:14 +01:00 committed by François Coppens
parent f352a09815
commit 983f87d504
4 changed files with 31 additions and 24 deletions
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8
Makefile
View File

@ -1,8 +1,8 @@
## Compilers
ARCH =
H5CXX = h5c++
CXX = clang++
FC = flang
H5CXX = h5c++ -std=gnu++11
CXX = g++
FC = gfortran
## Compiler flags
H5CXXFLAGS = -O0 -g
@ -55,7 +55,7 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
## Fortran modules
$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
$(FC) $(FFLAGS) $(ARCH) -J$(OBJ_DIR)/ -c -o $@ $<
## Fortran objects
$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)

13
include/Helpers.hpp
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@ -3,6 +3,7 @@
#include <iostream>
#include <cmath>
#include <string>
#include <cstring>
using namespace std;
template<typename T>
@ -76,6 +77,18 @@ T *matMul(T *A, T *B, unsigned int M) {
return C;
}
template<typename T>
void matMul2(T *A, T *B, T *C, unsigned int M) {
memset(C,0,M*M*sizeof(T));
for (unsigned int i = 0; i < M; i++) {
for (unsigned int j = 0; j < M; j++) {
for (unsigned int k = 0; k < M; k++) {
C[i*M+j] += A[i*M+k] * B[k*M+j];
}
}
}
}
template<typename T1, typename T2>
T1 *outProd(T1 *vec1, T2 *vec2, unsigned int M) {
T1 *C = new T1[M*M];

32
src/SM_MaponiA3.cpp
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@ -68,16 +68,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
}
// Keep the memory location of the passed array 'Slater_inv' before
// 'Slater_inv' gets reassigned by 'matMul(...)' in the next line,
// by creating a new pointer 'copy' that points to whereever
// 'Slater_inv' points to now.
double *copy = Slater_inv;
double *next = new double[Dim*Dim] {0};
double *last;
last = Slater_inv;
// Construct A-inverse from A0-inverse and the ylk
for (l = 0; l < N_updates; l++) { // l = 0, 1
k = l + 1; // k = 1, 2
component = Updates_index[p[k] - 1]; // comp = 2, 4
for (l = 0; l < N_updates; l++) {
k = l + 1;
component = Updates_index[p[k] - 1];
beta = 1 + ylk[l][p[k]][component];
for (i = 0; i < Dim; i++) {
for (j = 0; j < Dim; j++) {
@ -85,24 +82,21 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
* ylk[l][p[k]][i + 1] / beta;
}
}
Slater_inv = matMul(Al, Slater_inv, Dim);
}
// Assign the new values of 'Slater_inv' to the old values
// in 'copy[][]'
for (i = 0; i < Dim; i++) {
for (j = 0; j < Dim; j++) {
copy[i * Dim + j] = Slater_inv[i * Dim + j];
}
matMul2(Al, last, next, Dim);
double *tmp = next;
next = last;
last = tmp;
}
memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
for (l = 0; l < N_updates; l++) {
for (k = 0; k < N_updates + 1; k++) {
delete[] ylk[l][k];
}
delete[] ylk[l];
}
delete[] Al;
delete[] Al, next;
delete[] p, breakdown;
}

2
tests/QMCChem_dataset_test.f90
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
real(c_double), dimension(:,:), allocatable :: Updates
real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
call Read_dataset("datasets/update_cycle_13.dat", &
call Read_dataset("datasets/update_cycle_8169.dat", &
cycle_id, &
dim, &
n_updates, &