#include <string.h>
#include "integrals_2el_utils.h"
#include "integrals_hermite.h"
#include "template_blas_common.h"
#include "basis_func_extent.h"
#include "integrals_2el_repeating.h"
#include "integrals_general.h"
Functions | |
ergo_real | get_max_abs_vector_element (int n, const ergo_real *vector) |
void | allocate_buffers_needed_by_integral_code (const IntegralInfo *integralInfo, int maxNoOfMonomials, int basisFuncListCount_max, JK_contribs_buffer_struct *bufferStruct) |
void | free_buffers_needed_by_integral_code (JK_contribs_buffer_struct *bufferStruct) |
int | get_related_integrals_h (const IntegralInfo *b, const JK::ExchWeights &CAM_params, int n1max, int noOfMonomials_1, int n2max, int noOfMonomials_2, ergo_real dx0, ergo_real dx1, ergo_real dx2, ergo_real alpha1, ergo_real alpha2, ergo_real alpha0, ergo_real *primitiveIntegralList, ergo_real *primitiveIntegralList_work, ergo_real resultPreFactor) |
static ergo_real | erfc_inverse (ergo_real x, ergo_real requested_accuracy) |
void | compute_extent_for_list_of_distributions (int n, DistributionSpecStructLabeled *distrList, ergo_real threshold, ergo_real maxLimitingFactor, ergo_real maxabsDmatelement) |
int | get_list_of_labeled_distrs_maxLimitingFactor (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real threshold, ergo_real *resultMaxLimitingFactor, ergo_real maxDensityMatrixElement) |
int | get_list_of_labeled_distrs (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, ergo_real threshold, DistributionSpecStructLabeled *resultList, int maxCountDistrs, ergo_real maxLimitingFactor, const ergo_real *dens, ergo_real maxDensityMatrixElement) |
static void | create_item_list_from_list_of_distributions (int n, const DistributionSpecStructLabeled *distrList, box_item_struct *itemList) |
int | create_box_system_and_reorder_distrs (int distrCount, DistributionSpecStructLabeled *distrList, ergo_real toplevelBoxSize, BoxSystem &boxSystem) |
void allocate_buffers_needed_by_integral_code | ( | const IntegralInfo * | integralInfo, | |
int | maxNoOfMonomials, | |||
int | basisFuncListCount_max, | |||
JK_contribs_buffer_struct * | bufferStruct | |||
) |
void compute_extent_for_list_of_distributions | ( | int | n, | |
DistributionSpecStructLabeled * | distrList, | |||
ergo_real | threshold, | |||
ergo_real | maxLimitingFactor, | |||
ergo_real | maxabsDmatelement | |||
) |
int create_box_system_and_reorder_distrs | ( | int | distrCount, | |
DistributionSpecStructLabeled * | distrList, | |||
ergo_real | toplevelBoxSize, | |||
BoxSystem & | boxSystem | |||
) |
static void create_item_list_from_list_of_distributions | ( | int | n, | |
const DistributionSpecStructLabeled * | distrList, | |||
box_item_struct * | itemList | |||
) | [static] |
void free_buffers_needed_by_integral_code | ( | JK_contribs_buffer_struct * | bufferStruct | ) |
int get_list_of_labeled_distrs | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real | threshold, | |||
DistributionSpecStructLabeled * | resultList, | |||
int | maxCountDistrs, | |||
ergo_real | maxLimitingFactor, | |||
const ergo_real * | dens, | |||
ergo_real | maxDensityMatrixElement | |||
) |
int get_list_of_labeled_distrs_maxLimitingFactor | ( | const BasisInfoStruct & | basisInfo, | |
const IntegralInfo * | integralInfo, | |||
ergo_real | threshold, | |||
ergo_real * | resultMaxLimitingFactor, | |||
ergo_real | maxDensityMatrixElement | |||
) |
int get_related_integrals_h | ( | const IntegralInfo * | b, | |
const JK::ExchWeights & | CAM_params, | |||
int | n1max, | |||
int | noOfMonomials_1, | |||
int | n2max, | |||
int | noOfMonomials_2, | |||
ergo_real | dx0, | |||
ergo_real | dx1, | |||
ergo_real | dx2, | |||
ergo_real | alpha1, | |||
ergo_real | alpha2, | |||
ergo_real | alpha0, | |||
ergo_real * | primitiveIntegralList, | |||
ergo_real * | primitiveIntegralList_work, | |||
ergo_real | resultPreFactor | |||
) |