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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file general.h
\brief Some general utilities used by other parts of the
hierarchical matrix library.
*/
#ifndef MAT_GENERAL
#define MAT_GENERAL
#include <cassert>
namespace mat {
template<class Treal>
static Treal maxdiff(const Treal* f1,const Treal* f2,int size) {
Treal diff = 0;
Treal tmpdiff;
for(int i = 0; i < size * size; i++) {
tmpdiff = template_blas_fabs(f1[i] - f2[i]);
if (tmpdiff > 0)
diff = (diff > tmpdiff ? diff : tmpdiff);
}
return diff;
}
template<class Treal>
static Treal maxdiff_tri(const Treal* f1,const Treal* f2,int size) {
Treal diff = 0;
Treal tmpdiff;
for (int col = 0; col < size; col++)
for (int row = 0; row < col + 1; row++) {
tmpdiff = template_blas_fabs(f1[col * size + row] - f2[col * size + row]);
diff = (diff > tmpdiff ? diff : tmpdiff);
}
return diff;
}
template<class Treal>
static Treal frobdiff(const Treal* f1,const Treal* f2,int size) {
Treal diff = 0;
Treal tmp;
for(int i = 0; i < size * size; i++) {
tmp = f1[i] - f2[i];
diff += tmp * tmp;
}
return template_blas_sqrt(diff);
}
#if 0
template<class T>
static void fileread(T *ptr,int size,FILE*) {
std::cout<<"error reading file"<<std::endl;
}
template<>
void fileread<double>(double *ptr,int size,FILE* file) {
fread(ptr,sizeof(double),size*size,file);
}
template<>
void fileread<float>(float *ptr,int size,FILE* file) {
double* tmpptr=new double [size*size];
fread(tmpptr,sizeof(double),size*size,file);
for (int i=0;i<size*size;i++)
{
ptr[i]=(float)tmpptr[i];
}
delete[] tmpptr;
}
#else
template<typename Treal, typename Trealonfile>
static void fileread(Treal *ptr, int size, FILE* file) {
if (sizeof(Trealonfile) == sizeof(Treal))
fread(ptr,sizeof(Treal),size,file);
else {
Trealonfile* tmpptr=new Trealonfile[size];
fread(tmpptr,sizeof(Trealonfile),size,file);
for (int i = 0; i < size; i++) {
ptr[i]=(Treal)tmpptr[i];
}
delete[] tmpptr;
}
}
#endif
template<typename Treal, typename Tmatrix>
static void read_matrix(Tmatrix& A,
char const * const matrixPath,
int const size) {
FILE* matrixfile=fopen(matrixPath,"rb");
if (!matrixfile) {
throw Failure("read_matrix: Cannot open inputfile");
}
Treal* matrixfull = new Treal [size*size];
fileread<Treal, double>(matrixfull, size*size, matrixfile);
/* A must already have built data structure */
A.assign_from_full(matrixfull, size, size);
delete[] matrixfull;
return;
}
template<typename Treal, typename Trealonfile, typename Tmatrix>
static void read_sparse_matrix(Tmatrix& A,
char const * const rowPath,
char const * const colPath,
char const * const valPath,
int const nval) {
FILE* rowfile=fopen(rowPath,"rb");
if (!rowfile) {
throw Failure("read_matrix: Cannot open inputfile rowfile");
}
FILE* colfile=fopen(colPath,"rb");
if (!colfile) {
throw Failure("read_matrix: Cannot open inputfile colfile");
}
FILE* valfile=fopen(valPath,"rb");
if (!valfile) {
throw Failure("read_matrix: Cannot open inputfile valfile");
}
int* row = new int[nval];
int* col = new int[nval];
Treal* val = new Treal[nval];
fileread<int, int>(row, nval, rowfile);
fileread<int, int>(col, nval, colfile);
fileread<Treal, Trealonfile>(val, nval, valfile);
/* A must already have built data structure */
A.assign_from_sparse(row, col, val, nval);
#if 0
Treal* compval = new Treal[nval];
A.get_values(row, col, compval, nval);
Treal maxdiff = 0;
Treal diff;
for (int i = 0; i < nval; i++) {
diff = template_blas_fabs(compval[i] - val[i]);
maxdiff = diff > maxdiff ? diff : maxdiff;
}
std::cout<<"Maxdiff: "<<maxdiff<<std::endl;
#endif
delete[] row;
delete[] col;
delete[] val;
return;
}
template<typename Treal>
static void read_xyz(Treal* x, Treal* y, Treal* z,
char * atomsPath,
int const natoms,
int const size) {
char* atomfile(atomsPath);
std::ifstream input(atomfile);
if (!input) {
throw Failure("read_xyz: Cannot open inputfile");
}
input >> std::setprecision(10);
Treal* xtmp = new Treal[natoms];
Treal* ytmp = new Treal[natoms];
Treal* ztmp = new Treal[natoms];
int* atomstart = new int[natoms+1];
for(int i = 0 ; i < natoms ; i++) {
input >> x[i];
input >> y[i];
input >> z[i];
input >> atomstart[i];
}
atomstart[natoms] = size;
for (int atom = 0; atom < natoms; atom++)
for (int bf = atomstart[atom]; bf < atomstart[atom + 1]; bf++) {
x[bf] = x[atom];
y[bf] = y[atom];
z[bf] = z[atom];
}
delete[] xtmp;
delete[] ytmp;
delete[] ztmp;
delete[] atomstart;
}
} /* end namespace mat */
#endif
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