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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 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 stream_test.cc Tests the streaming grid generator.
*/
#include <stdio.h>
#include <stdlib.h>
#include <unistd.h>
#include "grid_reader.h"
#include "grid_stream.h"
class MyMolInfo : public GridGenMolInfo {
public:
MyMolInfo(int a, int b, int s) : GridGenMolInfo(a, b, s) {}
void getAtom(int icent, int *cnt, real (*coor)[3],
int *charge, int *mult) const
{
*cnt = 1;
coor[0][0] = 0;
coor[0][1] = 0;
coor[0][2] = icent*100;
*charge = 1;
*mult = 1;
}
void setShellRadii(real *shellRadii) const
{
for(int i=0; i<noOfShells; i++)
shellRadii[i] = 5.0;
}
void getBlocks(const real *center, real cellsz,
const real *rshell,
int *nblcnt, int (*iblcks)[2]) const
{
*nblcnt = 1;
iblcks[0][0] = 0;
iblcks[0][1] = noOfShells;
}
void getExps(int *maxl, int **bascnt, real (**aa)[2]) const
{
static const int lda = 1;
*maxl = 1;
*bascnt = (int*)calloc(lda*noOfAtoms, sizeof(int));
*aa = (real(*)[2])calloc(2*lda*noOfShells, sizeof(real));
for(int i=0; i<noOfAtoms; ++i) {
(*bascnt)[0 + i*lda] = 1; /* 1 s function */
/* Range of exponents */
(*aa)[i][0] = 0.5;
(*aa)[i][1] = 0.5;
}
}
};
int main(int argc, char *argv[])
{
int nAtoms;
if(argc<=1 || (nAtoms = atoi(argv[1])) <1)
nAtoms = 3;
MyMolInfo mmi(nAtoms,0,3*nAtoms);
static const Dft::GridParams ggs(1e-11, 9, 35);
try {
const char fName[] = "TST.grid";
ErgoGridStream *egs = grid_stream_new(ggs, mmi);
const char *str = getenv("OMP_NUM_THREADS");
grid_stream_generate(egs, fName,
str ? strtol(str, NULL, 10) : 1)
&& unlink(fName);
grid_stream_free(egs);
} catch(const char *s){
printf("%s\n", s);
}
return 0;
}
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