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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 monomial_info.cc
@brief Code used to organize monomials; contributions like x, y,
z, xy, xz etc. that can be used to describe e.g. basis functions
and basis function products.
@author: Elias Rudberg <em>responsible</em>
*/
#include "monomial_info.h"
#include <assert.h>
#include <stdexcept>
#include <cstdio>
void monomial_info_struct::init()
{
// first get count
int count = 0;
for(int n1 = 0; n1 <= MONOMIAL_N_MAX; n1++)
{
for(int n1x = 0; n1x <= n1; n1x++)
for(int n1y = 0; n1y <= n1; n1y++)
for(int n1z = 0; n1z <= n1; n1z++)
{
if(n1x+n1y+n1z != n1)
continue;
count++;
} /* END FOR n1x n1y n1z */
} /* END FOR n1 */
noOfMonomialsTot = count;
monomial_list = new monomial_struct[noOfMonomialsTot];
count = 0;
for(int n1 = 0; n1 <= MONOMIAL_N_MAX; n1++)
{
for(int n1x = 0; n1x <= n1; n1x++)
for(int n1y = 0; n1y <= n1; n1y++)
for(int n1z = 0; n1z <= n1; n1z++)
{
if(n1x+n1y+n1z != n1)
continue;
assert(count < noOfMonomialsTot);
monomial_list[count].ix = n1x;
monomial_list[count].iy = n1y;
monomial_list[count].iz = n1z;
monomial_index_list[n1x][n1y][n1z] = count;
count++;
} /* END FOR n1x n1y n1z */
no_of_monomials_list[n1] = count;
} /* END FOR n1 */
assert(count == noOfMonomialsTot);
}
monomial_info_struct::monomial_info_struct() : noOfMonomialsTot(0), monomial_list(0) {
for(int n1 = 0; n1 <= MONOMIAL_N_MAX; n1++)
no_of_monomials_list[n1] = 0;
for(int n1x = 0; n1x <= MONOMIAL_N_MAX; n1x++)
for(int n1y = 0; n1y <= MONOMIAL_N_MAX; n1y++)
for(int n1z = 0; n1z <= MONOMIAL_N_MAX; n1z++)
monomial_index_list[n1x][n1y][n1z] = -1;
}
monomial_info_struct::~monomial_info_struct()
{
delete []monomial_list;
}
/** Function needed for Chunks&Tasks usage. */
monomial_info_struct::monomial_info_struct(const monomial_info_struct & other)
: noOfMonomialsTot(other.noOfMonomialsTot)
{
monomial_list = new monomial_struct[noOfMonomialsTot];
memcpy(monomial_list, other.monomial_list, noOfMonomialsTot*sizeof(monomial_struct));
memcpy(no_of_monomials_list, other.no_of_monomials_list, sizeof(no_of_monomials_list));
memcpy(monomial_index_list, other.monomial_index_list, sizeof(monomial_index_list));
}
/** Function needed for Chunks&Tasks usage. */
void monomial_info_struct::write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const {
char* p = dataBuffer;
if(bufferSize < get_size())
throw std::runtime_error("Error in monomial_info_struct::write_to_buffer: bufferSize too small.");
// noOfMonomialsTot
memcpy(p, &noOfMonomialsTot, sizeof(int));
p += sizeof(int);
// monomial_list
memcpy(p, monomial_list, noOfMonomialsTot*sizeof(monomial_struct));
p += noOfMonomialsTot*sizeof(monomial_struct);
// no_of_monomials_list
memcpy(p, no_of_monomials_list, sizeof(no_of_monomials_list));
p += sizeof(no_of_monomials_list);
// monomial_index_list
memcpy(p, monomial_index_list, sizeof(monomial_index_list));
p += sizeof(monomial_index_list);
// DONE!
}
/** Function needed for Chunks&Tasks usage. */
size_t monomial_info_struct::get_size() const {
return sizeof(int)
+ noOfMonomialsTot*sizeof(monomial_struct)
+ sizeof(no_of_monomials_list)
+ sizeof(monomial_index_list);
}
/** Function needed for Chunks&Tasks usage. */
void monomial_info_struct::assign_from_buffer ( char const * dataBuffer, size_t const bufferSize) {
const char* p = dataBuffer;
// noOfMonomialsTot
memcpy(&noOfMonomialsTot, p, sizeof(int));
p += sizeof(int);
// monomial_list
monomial_list = new monomial_struct[noOfMonomialsTot];
memcpy(monomial_list, p, noOfMonomialsTot*sizeof(monomial_struct));
p += noOfMonomialsTot*sizeof(monomial_struct);
// no_of_monomials_list
memcpy(no_of_monomials_list, p, sizeof(no_of_monomials_list));
p += sizeof(no_of_monomials_list);
// monomial_index_list
memcpy(monomial_index_list, p, sizeof(monomial_index_list));
p += sizeof(monomial_index_list);
// DONE!
if(static_cast<size_t>(p-dataBuffer) > bufferSize)
throw std::runtime_error("Error: (p > bufferSize).");
}
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