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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 multipole_prep.cc
@brief This file contains preparatory stuff for computing
multipole moments and related things.
@author: Elias Rudberg <em>responsible</em>
*/
#include <memory.h>
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <stdexcept>
#include "multipole_prep.h"
#include "output.h"
#include "template_blas_common.h"
static ergo_real
slow_factorial(int n) {
if(n == 0)
return 1;
return n * slow_factorial(n-1);
}
static ergo_real
get_lm_factor_slow(int l, int m) {
return 1.0 / template_blas_sqrt(slow_factorial(l-m)*slow_factorial(l+m));
}
static void
get_l_m_from_index(int index, int* result_l, int* result_m) {
int l = 0;
int count = 0;
while(count < index) {
l++;
count += 2 * l + 1;
}
int m = l + index - count;
*result_l = l;
*result_m = m;
}
MultipolePrepManager::MultipolePrepManager() {
initialized_flag = 0;
memset(prepared_lm_factor_list, 0x00, sizeof(prepared_lm_factor_list));
memset(prepared_l_m_list, 0x00, sizeof(prepared_l_m_list));
}
void MultipolePrepManager::init() {
if(initialized_flag)
return;
for(int l = 0; l <= MAX_MULTIPOLE_DEGREE; l++)
for(int m = 0; m <= l; m++)
prepared_lm_factor_list[l][m] = get_lm_factor_slow(l, m);
// initialize prepared_l_m_list
for(int A = 0; A < MAX_NO_OF_MOMENTS_PER_MULTIPOLE; A++)
get_l_m_from_index(A, &prepared_l_m_list[A].l, &prepared_l_m_list[A].m);
initialized_flag = 1;
}
bool MultipolePrepManager::is_initialized() const {
if(initialized_flag == 1)
return true;
else
return false;
}
ergo_real MultipolePrepManager::get_lm_factor(int l, int m) const {
if(m >= 0)
return prepared_lm_factor_list[l][m];
else
return prepared_lm_factor_list[l][-m];
}
void MultipolePrepManager::write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const {
char* p = dataBuffer;
if(bufferSize < get_size())
throw std::runtime_error("Error in MultipolePrepManager::write_to_buffer: bufferSize too small.");
memcpy(p, this, sizeof(MultipolePrepManager));
}
size_t MultipolePrepManager::get_size() const {
return sizeof(MultipolePrepManager);
}
void MultipolePrepManager::assign_from_buffer ( char const * dataBuffer, size_t const bufferSize) {
const char* p = dataBuffer;
if(bufferSize < sizeof(MultipolePrepManager))
throw std::runtime_error("Error in MultipolePrepManager::assign_from_buffer: bufferSize too small.");
memcpy(this, p, sizeof(MultipolePrepManager));
}
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