#include <stdio.h>
#include <memory>
#include "Matrix.h"
#include "SCF_restricted.h"
#include "basisinfo.h"
#include "density_description_file_2.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 [] |
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[] | |||
) |
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"