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Update Colvars library to version 2024-06-04

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This commit is contained in:
Giacomo Fiorin
2024-08-06 01:07:43 +02:00
parent 278accd9ea
commit 133dee9ac1
74 changed files with 7343 additions and 4676 deletions
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12
lib/colvars/colvar_neuralnetworkcompute.cpp
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@ -10,7 +10,6 @@
#include <iostream>
#include <fstream>
#if (__cplusplus >= 201103L)
#include "colvar_neuralnetworkcompute.h"
#include "colvarparse.h"
#include "colvarproxy.h"
@ -272,9 +271,12 @@ std::vector<std::vector<double>> neuralNetworkCompute::multiply_matrix(const std
const size_t t = B[0].size();
std::vector<std::vector<double>> C(m, std::vector<double>(t, 0.0));
for (size_t i = 0; i < m; ++i) {
for (size_t j = 0; j < t; ++j) {
for (size_t k = 0; k < n; ++k) {
C[i][j] += A[i][k] * B[k][j];
for (size_t k = 0; k < n; ++k) {
const auto tmp = A[i][k];
auto& C_i = C[i];
auto& B_k = B[k];
for (size_t j = 0; j < t; ++j) {
C_i[j] += tmp * B_k[j];
}
}
}
@ -306,5 +308,3 @@ void neuralNetworkCompute::compute() {
}
}
}
#endif