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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 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:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file tddft_test.cc Tests the TDDFT interface.
It has to produce number of files for given molecule and basis set:
a. one electron integral matrix (T+V)
b. g_pqrs
c. V_pqrs^{xc}(rho0)
Example usage is:
source/tddft/tddft_test mol/h2.mol STO-3G "Combine hf=0"
*/
#include <stdio.h>
#include <memory>
#include "Matrix.h"
#include "SCF_restricted.h"
#include "basisinfo.h"
#include "density_description_file.h"
#include "dft_common.h"
#include "integral_info.h"
#include "integrals_2el.h"
#include "matrix_utilities.h"
#include "memorymanag.h"
#include "molecule.h"
#include "scf.h"
#include "tddft.h"
static char usage[] =
"Usage: tddft_test MOLFILE BASIS FUNCTIONAL\n"
"\n"
"Generates the relevant integrals for the TDDFT calculation.\n"
"The data is saved in output.m containing data in octave format.\n";
int
main(int argc, char *argv[])
{
if(argc<3) {
fputs(usage, stderr);
return 1;
}
Molecule molecule;
Molecule extraCharges; /* Not used in this test. */
if(molecule.setFromMoleculeFile(argv[1], 0, NULL)) {
fprintf(stderr, "Reading molecule from %s failed.\n", argv[1]);
return 1;
}
const char *basisFileName = argv[2];
IntegralInfo integralInfo(true);
BasisInfoStruct basisInfo;
if(basisInfo.addBasisfuncsForMolecule(molecule,
basisFileName,
0, NULL,
integralInfo,
false,
true, true) != 0) {
fprintf(stderr, "Error in BasisInfoStruct::add_basisfuncs_for_molecule "
"for main basis set, Basis='%s'",
basisFileName);
return -1;
}
SCF::Options scfOptions; /* Defaults */
scfOptions.use_dft = strcmp(argv[3], "HF") != 0;
if(scfOptions.use_dft) {
if(dft_setfunc(argv[3]) == 0) {
fprintf(stderr, "Error in functional definition '%s'.", argv[3]);
return 1;
}
}
try {
static const ergo_real THRESHOLD_1EL = 1e-12;
JK::Params jkOptions; /* Defaults */
SCF::MatOptions matOpts; /* Defaults */
matOpts.prepare(basisInfo);
BasisInfoStruct basisInfoDensFit;
Dft::GridParams gridParams;
SCF_restricted scf(molecule,
extraCharges,
basisInfo,
basisInfoDensFit,
integralInfo,
NULL,
jkOptions,
gridParams,
scfOptions,
matOpts,
THRESHOLD_1EL);
scf.do_SCF_iterations();
FILE *f = fopen("output.m", "wt");
TDDFT::saveOverlap(basisInfo, f);
TDDFT::saveDipole(basisInfo, f);
TDDFT::saveKinetic(basisInfo, f);
TDDFT::savePotential(molecule, basisInfo, integralInfo, f);
TDDFT::saveCoulomb(basisInfo, integralInfo, f);
{
ergo_real *densMatrix_full = NULL;
BasisInfoStruct *basis_read = NULL;
if(ddf_load_density("density.bin", 1, integralInfo,
&basis_read, &densMatrix_full) == 0) {
TDDFT::saveXC(molecule, basisInfo, densMatrix_full, f);
size_t n = basis_read->noOfBasisFuncs;
TDDFT::writeMatlab(f, densMatrix_full, n, "density");
} else
fprintf(stderr, "ERROR: Density file disappeared?\n");
ergo_free(densMatrix_full);
delete basis_read;
}
fclose(f);
} catch (const std::exception& e) {
fprintf(stderr, "Exception caught: %s\n", e.what());
return 1;
} catch (const char* s) {
fprintf(stderr, "Exception caught: %s\n", s);
return 1;
}
puts("\nTD-DFT data generation completed.");
return 0;
}
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