integrals_2el_explicit.cc File Reference

#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

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Define Documentation

#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;

Referenced by compute_J_and_K_integraldriven().

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Function Documentation

int compute_2e_matrix_list_explicit	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		ergo_real **	resultList,
		ergo_real **	densList,
		int	noOfMatrices,
		ergo_real	threshold
	)

References do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, BasisInfoStruct::noOfBasisFuncs, ergo_malloc(), compute_J_and_K_integraldriven(), LOG_CAT_ERROR, and ergo_free().

Referenced by get_2e_matrix_and_energy_sparse().

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

Parameters:

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.

References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, and do_2e_integral().

Referenced by ErgoE2Evaluator::transform().

static int compute_J_and_K_integraldriven	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		ergo_real *	J,
		ergo_real *	K,
		ergo_real *	dens
	)		[static]

References do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, BasisInfoStruct::noOfBasisFuncs, do_2e_integral(), set_abcd_list_item_macro, abcd_struct::a, abcd_struct::b, abcd_struct::c, and abcd_struct::d.

Referenced by compute_2e_matrix_list_explicit().

ergo_real do_2e_integral	(	int	mu,
		int	nu,
		int	la,
		int	si,
		const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo
	)

References get_product_simple_primitives(), do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, globalCount, and do_2e_integral_using_symb_info().

Referenced by do_CI(), compute_2e_matrix_simple(), compute_J_and_K_integraldriven(), saveCoulomb(), try_integral_diffs(), and main().

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Variable Documentation

int globalCount = 0 [static]

Referenced by do_2e_integral().