#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_2el_explicit.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
#include "integrals_2el_single.h"
Classes | |
struct | abcd_struct |
Defines | |
#define | set_abcd_list_item_macro(i, A, B, C, D) list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D; |
Functions | |
ergo_real | do_2e_integral (int mu, int nu, int la, int si, const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo) |
int | compute_2e_matrix_simple (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real hf_weight, ergo_real *result, const ergo_real *dens) |
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way. | |
static int | compute_J_and_K_integraldriven (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real *J, ergo_real *K, ergo_real *dens) |
int | compute_2e_matrix_list_explicit (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real **resultList, ergo_real **densList, int noOfMatrices, ergo_real threshold) |
Variables | |
static int | globalCount = 0 |
#define set_abcd_list_item_macro | ( | i, | |||
A, | |||||
B, | |||||
C, | |||||
D | ) | list[i].a = A; list[i].b = B; list[i].c = C; list[i].d = D; |
int compute_2e_matrix_list_explicit | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real ** | resultList, | |||
ergo_real ** | densList, | |||
int | noOfMatrices, | |||
ergo_real | threshold | |||
) |
int compute_2e_matrix_simple | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real | hf_weight, | |||
ergo_real * | result, | |||
const ergo_real * | dens | |||
) |
compute_2e_matrix_simple computes the 2el matrix in the simplest possible way.
It assumes that the matrix is computed for closed shell. The weight of the HF exchange is controlled by
hf_weight | which is equal 1 for ordinary Hartree-Fock calculation. No assumption are made regarding symmetry of the density matrix | |
dens | . The computed two-electron part of the Fock matrix is returned in | |
result | . | |
basisInfo | info about the used basis set. | |
integralInfo | info needed for evaluation of integrals of Gaussian functions. |
static int compute_J_and_K_integraldriven | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real * | J, | |||
ergo_real * | K, | |||
ergo_real * | dens | |||
) | [static] |
ergo_real do_2e_integral | ( | int | mu, | |
int | nu, | |||
int | la, | |||
int | si, | |||
const BasisInfoStruct & | basisInfo, | |||
const IntegralInfo * | integralInfo | |||
) |
int globalCount = 0 [static] |