tddft_test.cc File Reference

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"

Functions
int	main (int argc, char *argv[])

Variables
static char	usage []

Detailed Description

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"

Function Documentation

int main	(	int	argc,
		char *	argv[]
	)

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().

Variable Documentation

char usage[]

static

Initial value:

=
  "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"

Referenced by main().