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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 kmat_test.cc Tests the sparse exchange matrix construction. */
#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include <vector>
#include "matrix_utilities.h"
#include "integral_matrix_wrappers.h"
int main(int argc, char *argv[])
{
int defThreads;
const char *env = getenv("OMP_NUM_THREADS");
if ( !(env && (defThreads=atoi(env)) > 0) ) {
defThreads = 1;
}
#ifdef _OPENMP
mat::Params::setNProcs(defThreads);
mat::Params::setMatrixParallelLevel(2);
std::cout<<"OpenMP is used, number of threads set to "
<<mat::Params::getNProcs()<<". Matrix parallel level: "
<<mat::Params::getMatrixParallelLevel()<<"."<<std::endl;
#endif
IntegralInfo integralInfo(true);
BasisInfoStruct bis;
Molecule m;
int nx, ny, nz;
if(getenv("RUN_BENCHMARK"))
{
nx = 5;
ny = 4;
nz = 4;
}
else
{
nx = 2;
ny = 2;
nz = 2;
}
const ergo_real space = 8.0;
int atomCount = 0;
for(int ix = 0; ix < nx; ix++)
for(int iy = 0; iy < ny; iy++)
for(int iz = 0; iz < nz; iz++)
{
ergo_real x = ix*space + 0.4*std::cos((ix+iy+iz)*0.2+0.0)*space;
ergo_real y = iy*space + 0.4*std::cos((ix+iy+iz)*0.2+0.3)*space;
ergo_real z = iz*space + 0.4*std::cos((ix+iy+iz)*0.2+0.6)*space;
/* Use a mix of charges: H, C, Zn.
It is good to have some Zn there so we check also usage
of basis functions of f type. */
int charge = 1;
if(atomCount%3 == 0)
charge = 6;
if(atomCount%9 == 0)
charge = 30;
m.addAtom(charge, x, y, z);
atomCount++;
}
if(bis.addBasisfuncsForMolecule(m, ERGO_SPREFIX "/basis/6-31Gss",
0, NULL, integralInfo, 0, 0, 0) != 0) {
printf("bis.addBasisfuncsForMolecule failed.\n");
return 1;
}
mat::SizesAndBlocks matrix_size_block_info =
prepareMatrixSizesAndBlocks(bis.noOfBasisFuncs,
20, 8, 8, 8);
std::vector<int> permutationHML(bis.noOfBasisFuncs);
std::vector<int> inversePermutationHML(bis.noOfBasisFuncs);
getMatrixPermutation(bis, 20, 8, 8, 8,
permutationHML,
inversePermutationHML);
symmMatrix D;
D.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
symmMatrix K_1;
K_1.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
symmMatrix K_2;
K_2.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
symmMatrix K_diff;
K_diff.resetSizesAndBlocks(matrix_size_block_info,
matrix_size_block_info);
{
/* Add values to density matrix diagonal and one step
next to diagonal. */
const int nvalues1 = bis.noOfBasisFuncs;
std::vector<int> idxrow(nvalues1);
std::vector<int> idxcol(nvalues1);
std::vector<ergo_real> values(nvalues1);
for(int i=0; i<nvalues1; i++) {
idxrow[i] = i;
idxcol[i] = i;
values[i] = 1.0;
}
D.add_values(idxrow, idxcol, values,
permutationHML,
permutationHML);
const int nvalues2 = bis.noOfBasisFuncs-1;
for(int i=0; i<nvalues2; i++) {
idxrow[i] = i;
idxcol[i] = i+1;
values[i] = 0.3;
}
idxrow.resize(nvalues2);
idxcol.resize(nvalues2);
values.resize(nvalues2);
D.add_values(idxrow, idxcol, values,
permutationHML,
permutationHML);
}
JK::Params J_K_params;
J_K_params. noOfThreads_K = defThreads;
static const ergo_real EPS = mat::getMachineEpsilon<ergo_real>();
J_K_params.threshold_K = template_blas_sqrt(EPS);
JK::ExchWeights CAM_params_not_used;
J_K_params.exchange_box_size = 10;
if(compute_K_by_boxes_sparse(bis, integralInfo, CAM_params_not_used, J_K_params, K_1, D,
permutationHML,
inversePermutationHML) != 0)
{
printf("Error in compute_K_by_boxes_sparse\n");
return -1;
}
J_K_params.exchange_box_size = 4;
if(compute_K_by_boxes_sparse(bis, integralInfo, CAM_params_not_used, J_K_params, K_2, D,
permutationHML,
inversePermutationHML) != 0)
{
printf("Error in compute_K_by_boxes_sparse\n");
return -1;
}
K_diff = K_1;
K_diff += (ergo_real)(-1.0) * K_2;
ergo_real acc = template_blas_sqrt(EPS);
ergo_real diffNorm = K_diff.eucl(acc);
ergo_real requestedAcc;
if(getenv("RUN_BENCHMARK"))
requestedAcc = J_K_params.threshold_K*25*nx*ny*nz;
else
requestedAcc = J_K_params.threshold_K*25*nx*ny*nz;
if(diffNorm > requestedAcc)
{
printf("Error in K test: diff too large!\n");
printf("diffNorm = %8.4g\n", (double)diffNorm);
printf("requestedAcc = %8.4g\n", (double)requestedAcc);
return -1;
}
unlink("ergoscf.out");
printf("K test OK, diffNorm = %7.4g\n", (double)diffNorm);
return 0;
}
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