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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file integrals_2el_util_funcs.cc
\brief Code for utility functions used by 2-electron integral
computation (i.e. computation of J and K matrices).
@author: Elias Rudberg <em>responsible</em>.
*/
#include "integrals_2el_util_funcs.h"
/* ELIAS NOTE 2014-05-29: The do_summedIntegralList_contribs_std
routine defined in this file is responsible for a large part of the
computational effort for both J and K matrix
construction. Therefore, this routine would be a good candidate for
further optimization attempts. */
/* This is the simple implementation, without unrolling. It turned
out that this could be optimized significantly by unrolling the
outer loop. */
/*
ELIAS NOTE 2014-07-13: Commented out this unused routine to silence compiler warning.
static void do_summedIntegralList_contribs_std_simple(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
int noOfMonomials_1, int noOfMonomials_2,
const ergo_real* primitiveIntegralList,
int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
ergo_real* summedIntegralList) {
for(int idx_i = 0; idx_i < conv_mat_1_sp_nnz; idx_i++) {
int idx_1 = conv_mat_1_sp[idx_i].i;
int ii = conv_mat_1_sp[idx_i].j;
ergo_real value_i = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr = &primitiveIntegralList[ii*noOfMonomials_2];
ergo_real* summedIntegralListPtr = &summedIntegralList[idx_1*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum += primitiveIntegralListPtr[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr[idx_2] += sum * value_i;
idx_j += nn;
}
}
}
*/
void do_summedIntegralList_contribs_std(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
int noOfMonomials_1, int noOfMonomials_2,
const ergo_real* primitiveIntegralList,
int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
ergo_real* summedIntegralList) {
int idx_i = 0;
while(idx_i < conv_mat_1_sp_nnz) {
if(idx_i == conv_mat_1_sp_nnz-1) {
// Only one left; treat in the old way
int idx_1 = conv_mat_1_sp[idx_i].i;
int ii = conv_mat_1_sp[idx_i].j;
ergo_real value_i = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr = &primitiveIntegralList[ii*noOfMonomials_2];
ergo_real* summedIntegralListPtr = &summedIntegralList[idx_1*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum += primitiveIntegralListPtr[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr[idx_2] += sum * value_i;
idx_j += nn;
}
idx_i++;
}
else if(idx_i == conv_mat_1_sp_nnz-2) {
// Unroll by 2
int idx_1_A = conv_mat_1_sp[idx_i].i;
int ii_A = conv_mat_1_sp[idx_i].j;
ergo_real value_i_A = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr_A = &primitiveIntegralList[ii_A*noOfMonomials_2];
ergo_real* summedIntegralListPtr_A = &summedIntegralList[idx_1_A*noOfBasisFuncPairs_2];
int idx_1_B = conv_mat_1_sp[idx_i+1].i;
int ii_B = conv_mat_1_sp[idx_i+1].j;
ergo_real value_i_B = conv_mat_1_sp[idx_i+1].value;
const ergo_real* primitiveIntegralListPtr_B = &primitiveIntegralList[ii_B*noOfMonomials_2];
ergo_real* summedIntegralListPtr_B = &summedIntegralList[idx_1_B*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum_A = 0;
ergo_real sum_B = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum_A += primitiveIntegralListPtr_A[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_B += primitiveIntegralListPtr_B[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr_A[idx_2] += sum_A * value_i_A;
summedIntegralListPtr_B[idx_2] += sum_B * value_i_B;
idx_j += nn;
}
idx_i += 2;
}
else if(idx_i == conv_mat_1_sp_nnz-3) {
// Unroll by 3
int idx_1_A = conv_mat_1_sp[idx_i].i;
int ii_A = conv_mat_1_sp[idx_i].j;
ergo_real value_i_A = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr_A = &primitiveIntegralList[ii_A*noOfMonomials_2];
ergo_real* summedIntegralListPtr_A = &summedIntegralList[idx_1_A*noOfBasisFuncPairs_2];
int idx_1_B = conv_mat_1_sp[idx_i+1].i;
int ii_B = conv_mat_1_sp[idx_i+1].j;
ergo_real value_i_B = conv_mat_1_sp[idx_i+1].value;
const ergo_real* primitiveIntegralListPtr_B = &primitiveIntegralList[ii_B*noOfMonomials_2];
ergo_real* summedIntegralListPtr_B = &summedIntegralList[idx_1_B*noOfBasisFuncPairs_2];
int idx_1_C = conv_mat_1_sp[idx_i+2].i;
int ii_C = conv_mat_1_sp[idx_i+2].j;
ergo_real value_i_C = conv_mat_1_sp[idx_i+2].value;
const ergo_real* primitiveIntegralListPtr_C = &primitiveIntegralList[ii_C*noOfMonomials_2];
ergo_real* summedIntegralListPtr_C = &summedIntegralList[idx_1_C*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum_A = 0;
ergo_real sum_B = 0;
ergo_real sum_C = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum_A += primitiveIntegralListPtr_A[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_B += primitiveIntegralListPtr_B[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_C += primitiveIntegralListPtr_C[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr_A[idx_2] += sum_A * value_i_A;
summedIntegralListPtr_B[idx_2] += sum_B * value_i_B;
summedIntegralListPtr_C[idx_2] += sum_C * value_i_C;
idx_j += nn;
}
idx_i += 3;
}
else if(idx_i == conv_mat_1_sp_nnz-4) {
// Unroll by 4
int idx_1_A = conv_mat_1_sp[idx_i].i;
int ii_A = conv_mat_1_sp[idx_i].j;
ergo_real value_i_A = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr_A = &primitiveIntegralList[ii_A*noOfMonomials_2];
ergo_real* summedIntegralListPtr_A = &summedIntegralList[idx_1_A*noOfBasisFuncPairs_2];
int idx_1_B = conv_mat_1_sp[idx_i+1].i;
int ii_B = conv_mat_1_sp[idx_i+1].j;
ergo_real value_i_B = conv_mat_1_sp[idx_i+1].value;
const ergo_real* primitiveIntegralListPtr_B = &primitiveIntegralList[ii_B*noOfMonomials_2];
ergo_real* summedIntegralListPtr_B = &summedIntegralList[idx_1_B*noOfBasisFuncPairs_2];
int idx_1_C = conv_mat_1_sp[idx_i+2].i;
int ii_C = conv_mat_1_sp[idx_i+2].j;
ergo_real value_i_C = conv_mat_1_sp[idx_i+2].value;
const ergo_real* primitiveIntegralListPtr_C = &primitiveIntegralList[ii_C*noOfMonomials_2];
ergo_real* summedIntegralListPtr_C = &summedIntegralList[idx_1_C*noOfBasisFuncPairs_2];
int idx_1_D = conv_mat_1_sp[idx_i+3].i;
int ii_D = conv_mat_1_sp[idx_i+3].j;
ergo_real value_i_D = conv_mat_1_sp[idx_i+3].value;
const ergo_real* primitiveIntegralListPtr_D = &primitiveIntegralList[ii_D*noOfMonomials_2];
ergo_real* summedIntegralListPtr_D = &summedIntegralList[idx_1_D*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum_A = 0;
ergo_real sum_B = 0;
ergo_real sum_C = 0;
ergo_real sum_D = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum_A += primitiveIntegralListPtr_A[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_B += primitiveIntegralListPtr_B[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_C += primitiveIntegralListPtr_C[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_D += primitiveIntegralListPtr_D[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr_A[idx_2] += sum_A * value_i_A;
summedIntegralListPtr_B[idx_2] += sum_B * value_i_B;
summedIntegralListPtr_C[idx_2] += sum_C * value_i_C;
summedIntegralListPtr_D[idx_2] += sum_D * value_i_D;
idx_j += nn;
}
idx_i += 4;
}
else if(idx_i == conv_mat_1_sp_nnz-5) {
// Unroll by 5
int idx_1_A = conv_mat_1_sp[idx_i].i;
int ii_A = conv_mat_1_sp[idx_i].j;
ergo_real value_i_A = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr_A = &primitiveIntegralList[ii_A*noOfMonomials_2];
ergo_real* summedIntegralListPtr_A = &summedIntegralList[idx_1_A*noOfBasisFuncPairs_2];
int idx_1_B = conv_mat_1_sp[idx_i+1].i;
int ii_B = conv_mat_1_sp[idx_i+1].j;
ergo_real value_i_B = conv_mat_1_sp[idx_i+1].value;
const ergo_real* primitiveIntegralListPtr_B = &primitiveIntegralList[ii_B*noOfMonomials_2];
ergo_real* summedIntegralListPtr_B = &summedIntegralList[idx_1_B*noOfBasisFuncPairs_2];
int idx_1_C = conv_mat_1_sp[idx_i+2].i;
int ii_C = conv_mat_1_sp[idx_i+2].j;
ergo_real value_i_C = conv_mat_1_sp[idx_i+2].value;
const ergo_real* primitiveIntegralListPtr_C = &primitiveIntegralList[ii_C*noOfMonomials_2];
ergo_real* summedIntegralListPtr_C = &summedIntegralList[idx_1_C*noOfBasisFuncPairs_2];
int idx_1_D = conv_mat_1_sp[idx_i+3].i;
int ii_D = conv_mat_1_sp[idx_i+3].j;
ergo_real value_i_D = conv_mat_1_sp[idx_i+3].value;
const ergo_real* primitiveIntegralListPtr_D = &primitiveIntegralList[ii_D*noOfMonomials_2];
ergo_real* summedIntegralListPtr_D = &summedIntegralList[idx_1_D*noOfBasisFuncPairs_2];
int idx_1_E = conv_mat_1_sp[idx_i+4].i;
int ii_E = conv_mat_1_sp[idx_i+4].j;
ergo_real value_i_E = conv_mat_1_sp[idx_i+4].value;
const ergo_real* primitiveIntegralListPtr_E = &primitiveIntegralList[ii_E*noOfMonomials_2];
ergo_real* summedIntegralListPtr_E = &summedIntegralList[idx_1_E*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum_A = 0;
ergo_real sum_B = 0;
ergo_real sum_C = 0;
ergo_real sum_D = 0;
ergo_real sum_E = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum_A += primitiveIntegralListPtr_A[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_B += primitiveIntegralListPtr_B[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_C += primitiveIntegralListPtr_C[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_D += primitiveIntegralListPtr_D[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_E += primitiveIntegralListPtr_E[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr_A[idx_2] += sum_A * value_i_A;
summedIntegralListPtr_B[idx_2] += sum_B * value_i_B;
summedIntegralListPtr_C[idx_2] += sum_C * value_i_C;
summedIntegralListPtr_D[idx_2] += sum_D * value_i_D;
summedIntegralListPtr_E[idx_2] += sum_E * value_i_E;
idx_j += nn;
}
idx_i += 5;
}
else {
// Unroll by 6
int idx_1_A = conv_mat_1_sp[idx_i].i;
int ii_A = conv_mat_1_sp[idx_i].j;
ergo_real value_i_A = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr_A = &primitiveIntegralList[ii_A*noOfMonomials_2];
ergo_real* summedIntegralListPtr_A = &summedIntegralList[idx_1_A*noOfBasisFuncPairs_2];
int idx_1_B = conv_mat_1_sp[idx_i+1].i;
int ii_B = conv_mat_1_sp[idx_i+1].j;
ergo_real value_i_B = conv_mat_1_sp[idx_i+1].value;
const ergo_real* primitiveIntegralListPtr_B = &primitiveIntegralList[ii_B*noOfMonomials_2];
ergo_real* summedIntegralListPtr_B = &summedIntegralList[idx_1_B*noOfBasisFuncPairs_2];
int idx_1_C = conv_mat_1_sp[idx_i+2].i;
int ii_C = conv_mat_1_sp[idx_i+2].j;
ergo_real value_i_C = conv_mat_1_sp[idx_i+2].value;
const ergo_real* primitiveIntegralListPtr_C = &primitiveIntegralList[ii_C*noOfMonomials_2];
ergo_real* summedIntegralListPtr_C = &summedIntegralList[idx_1_C*noOfBasisFuncPairs_2];
int idx_1_D = conv_mat_1_sp[idx_i+3].i;
int ii_D = conv_mat_1_sp[idx_i+3].j;
ergo_real value_i_D = conv_mat_1_sp[idx_i+3].value;
const ergo_real* primitiveIntegralListPtr_D = &primitiveIntegralList[ii_D*noOfMonomials_2];
ergo_real* summedIntegralListPtr_D = &summedIntegralList[idx_1_D*noOfBasisFuncPairs_2];
int idx_1_E = conv_mat_1_sp[idx_i+4].i;
int ii_E = conv_mat_1_sp[idx_i+4].j;
ergo_real value_i_E = conv_mat_1_sp[idx_i+4].value;
const ergo_real* primitiveIntegralListPtr_E = &primitiveIntegralList[ii_E*noOfMonomials_2];
ergo_real* summedIntegralListPtr_E = &summedIntegralList[idx_1_E*noOfBasisFuncPairs_2];
int idx_1_F = conv_mat_1_sp[idx_i+5].i;
int ii_F = conv_mat_1_sp[idx_i+5].j;
ergo_real value_i_F = conv_mat_1_sp[idx_i+5].value;
const ergo_real* primitiveIntegralListPtr_F = &primitiveIntegralList[ii_F*noOfMonomials_2];
ergo_real* summedIntegralListPtr_F = &summedIntegralList[idx_1_F*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum_A = 0;
ergo_real sum_B = 0;
ergo_real sum_C = 0;
ergo_real sum_D = 0;
ergo_real sum_E = 0;
ergo_real sum_F = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum_A += primitiveIntegralListPtr_A[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_B += primitiveIntegralListPtr_B[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_C += primitiveIntegralListPtr_C[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_D += primitiveIntegralListPtr_D[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_E += primitiveIntegralListPtr_E[jj] * conv_mat_2_sp[idx_j+kk].value;
sum_F += primitiveIntegralListPtr_F[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
summedIntegralListPtr_A[idx_2] += sum_A * value_i_A;
summedIntegralListPtr_B[idx_2] += sum_B * value_i_B;
summedIntegralListPtr_C[idx_2] += sum_C * value_i_C;
summedIntegralListPtr_D[idx_2] += sum_D * value_i_D;
summedIntegralListPtr_E[idx_2] += sum_E * value_i_E;
summedIntegralListPtr_F[idx_2] += sum_F * value_i_F;
idx_j += nn;
}
idx_i += 6;
}
}
}
void do_summedIntegralList_contribs_self(const i_j_val_struct* conv_mat_1_sp, int conv_mat_1_sp_nnz,
const i_j_val_struct* conv_mat_2_sp, int conv_mat_2_sp_nnz,
int noOfMonomials_1, int noOfMonomials_2,
const ergo_real* primitiveIntegralList,
int noOfBasisFuncPairs_1, int noOfBasisFuncPairs_2,
ergo_real* summedIntegralList) {
// Special interactionWithSelf case
for(int idx_i = 0; idx_i < conv_mat_1_sp_nnz; idx_i++) {
int idx_1 = conv_mat_1_sp[idx_i].i;
int ii = conv_mat_1_sp[idx_i].j;
ergo_real value_i = conv_mat_1_sp[idx_i].value;
const ergo_real* primitiveIntegralListPtr = &primitiveIntegralList[ii*noOfMonomials_2];
ergo_real* summedIntegralListPtr = &summedIntegralList[idx_1*noOfBasisFuncPairs_2];
int idx_j = 0;
while(idx_j < conv_mat_2_sp_nnz) {
int nn = conv_mat_2_sp[idx_j].same_i_count;
ergo_real sum = 0;
for(int kk = 0; kk < nn; kk++) {
int jj = conv_mat_2_sp[idx_j+kk].j;
sum += primitiveIntegralListPtr[jj] * conv_mat_2_sp[idx_j+kk].value;
}
int idx_2 = conv_mat_2_sp[idx_j].i;
if(idx_1 == idx_2)
summedIntegralListPtr[idx_2] += sum * value_i * 0.5;
else if(idx_1 > idx_2)
summedIntegralListPtr[idx_2] += sum * value_i;
idx_j += nn;
}
}
}
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