ergo
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#include <string.h>
#include "dft_common.h"
#include "integrator.h"
#include "integrals_1el_kinetic.h"
#include "integrals_1el_potential.h"
#include "integrals_2el_explicit.h"
#include "operator_matrix.h"
#include "tddft.h"
#include "grid_matrix.h"
Functions | |
BEGIN_NAMESPACE (TDDFT) | |
Interface from ERGO to TD-DFT routines. More... | |
int | writeMatlab (FILE *f, const ergo_real *mat, int n, const char *matName) |
Writes specified quadratic matrix to specified file in matlab format. More... | |
int | savePotential (const Molecule &m, const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f) |
Saves one-electron part of the KS matrix to given file. More... | |
int | saveKinetic (const BasisInfoStruct &bis, FILE *f) |
Saves the kinetic energy matrix. More... | |
int | saveOverlap (const BasisInfoStruct &bis, FILE *f) |
Saves the overlap matrix. More... | |
int | saveDipole (const BasisInfoStruct &bis, FILE *f) |
Saves the dipole matrix to specified file. More... | |
int | saveCoulomb (const BasisInfoStruct &bis, const IntegralInfo &ii, FILE *f) |
static void | hessianCb (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data) |
int | saveXC (const Molecule &molecule, const BasisInfoStruct &bis, const ergo_real *dMat, FILE *f) |
END_NAMESPACE (TDDFT) | |
Variables | |
static const ergo_real | THRESHOLD = 1e-15 |
BEGIN_NAMESPACE | ( | TDDFT | ) |
Interface from ERGO to TD-DFT routines.
END_NAMESPACE | ( | TDDFT | ) |
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static |
References DftIntegratorBl_::atv, DftIntegratorBl_::bas_bl_cnt, BASBLOCK, DftIntegratorBl_::curr_point, dftpot1_(), SecondDrv::fRR, DftIntegratorBl_::nbast, DftIntegratorBl_::r, DftIntegratorBl_::rho, FunDensProp_::rhoa, FunDensProp_::rhob, DftIntegratorBl_::weight, and ZEROI.
Referenced by saveXC().
int saveCoulomb | ( | const BasisInfoStruct & | bis, |
const IntegralInfo & | ii, | ||
FILE * | f | ||
) |
References do_2e_integral(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().
Referenced by main().
int saveDipole | ( | const BasisInfoStruct & | bis, |
FILE * | f | ||
) |
Saves the dipole matrix to specified file.
References compute_operator_matrix_full(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().
Referenced by main().
int saveKinetic | ( | const BasisInfoStruct & | bis, |
FILE * | f | ||
) |
Saves the kinetic energy matrix.
References compute_T_matrix_full(), BasisInfoStruct::noOfBasisFuncs, THRESHOLD, and writeMatlab().
Referenced by main().
int saveOverlap | ( | const BasisInfoStruct & | bis, |
FILE * | f | ||
) |
Saves the overlap matrix.
References compute_overlap_matrix(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().
Referenced by main().
int savePotential | ( | const Molecule & | m, |
const BasisInfoStruct & | bis, | ||
const IntegralInfo & | ii, | ||
FILE * | f | ||
) |
Saves one-electron part of the KS matrix to given file.
References compute_V_matrix_full(), Molecule::getAtomListPtr(), Molecule::getNoOfAtoms(), BasisInfoStruct::noOfBasisFuncs, THRESHOLD, and writeMatlab().
Referenced by main().
int saveXC | ( | const Molecule & | molecule, |
const BasisInfoStruct & | bis, | ||
const ergo_real * | dMat, | ||
FILE * | f | ||
) |
References hessianCb(), Dft::integrate(), BasisInfoStruct::noOfBasisFuncs, and writeMatlab().
Referenced by main().
int writeMatlab | ( | FILE * | f, |
const ergo_real * | mat, | ||
int | n, | ||
const char * | matName | ||
) |
Writes specified quadratic matrix to specified file in matlab format.
Returns 0 on success, -1 on failure.
Referenced by main(), saveCoulomb(), saveDipole(), saveKinetic(), saveOverlap(), savePotential(), and saveXC().
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static |
Referenced by saveKinetic(), and savePotential().