ergo
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Tests the TDDFT interface. More...
#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"
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int | main (int argc, char *argv[]) |
Variables | |
static char | usage [] |
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"
int main | ( | int | argc, |
char * | argv[] | ||
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References BasisInfoStruct::addBasisfuncsForMolecule(), ddf_load_density(), dft_setfunc(), SCF_general::do_SCF_iterations(), ergo_free(), BasisInfoStruct::noOfBasisFuncs, SCF::MatOptions::prepare(), saveCoulomb(), saveDipole(), saveKinetic(), saveOverlap(), savePotential(), saveXC(), Molecule::setFromMoleculeFile(), usage, SCF::Options::use_dft, and writeMatlab().
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Referenced by main().