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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 integral_info.h
@brief Defines IntegralInfo object, providing the coefficients
needed for integral evaluation.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef BASISINFO_BASIC_HEADER
#define BASISINFO_BASIC_HEADER
#include "realtype.h"
#include "monomial_info.h"
#include "hermite_conversion_prep.h"
#include "boysfunction.h"
#include "multipole_prep.h"
#include "mm_limit_table.h"
#ifndef BASIS_FUNC_POLY_MAX_DEGREE
#error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
#endif
#if BASIS_FUNC_POLY_MAX_DEGREE<6
#define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY 12
#define MAX_NO_OF_POLY_12_TERMS 180
#define MAX_NO_OF_BASIS_FUNC_POLYS 50
#else
#define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY 16
#define MAX_NO_OF_POLY_12_TERMS 360
#define MAX_NO_OF_BASIS_FUNC_POLYS 100
#endif
typedef struct
{
ergo_real coeff;
char monomialInts[4]; /* nx, ny, nz */
int monomialID;
} basis_func_term_struct;
typedef struct
{
int noOfTerms;
basis_func_term_struct termList[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY];
ergo_real scaledSolidHarmonicPrefactor;
} basis_func_poly_struct;
typedef struct
{
int id_1;
int id_2;
ergo_real coeff;
} poly_12_term_struct;
typedef struct
{
int noOfTerms;
poly_12_term_struct termList[MAX_NO_OF_POLY_12_TERMS];
} poly_12_struct;
/** Contains coefficients needed for quick integral evaluation. This
object is quite large and should always be allocated with
new. Placing it on stack is a bad idea. */
class IntegralInfo
{
private:
BoysFunctionManager boysFunctionManager;
MultipolePrepManager multipolePrep;
MMLimitTable mmLimitTable;
hermite_conversion_info_struct hermite_conversion_info;
bool initialized;
IntegralInfo(); // This is to make it forbidden to create it without argument.
public:
basis_func_poly_struct basis_func_poly_list[MAX_NO_OF_BASIS_FUNC_POLYS];
int no_of_basis_func_polys;
monomial_info_struct monomial_info;
void init();
ergo_real BoysFunction(int n, ergo_real x) const;
ergo_real BoysFunction_expensive(int n, ergo_real x, int noOfIntegrationIntervals) const;
const MultipolePrepManager & GetMultipolePrep() const { return multipolePrep; }
const MMLimitTable & GetMMLimitTable() const { return mmLimitTable; }
int multiply_by_hermite_conversion_matrix_from_right(int n1max,
int n2max,
ergo_real a,
ergo_real* A,
ergo_real* result) const;
int multiply_by_hermite_conversion_matrix_from_left(int n1max,
int n2max,
ergo_real a,
ergo_real* A,
ergo_real* result) const;
int get_hermite_conversion_matrix_right(int nmax,
ergo_real a,
ergo_real* result) const;
int get_hermite_conversion_matrix_left(int nmax,
ergo_real a,
ergo_real* result) const;
int get_hermite_conversion_matrix_right_sparse(int nmax,
ergo_real a,
i_j_val_struct* result) const;
IntegralInfo(bool initialize);
~IntegralInfo();
// Stuff needed for Chunks&Tasks usage
IntegralInfo(const IntegralInfo & ii);
void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
size_t get_size() const;
void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
};
namespace JK {
/* Struct ExchWeights holds parameters for CAM-style range-separated HF
exchange. We use the following short-long range split
(alpha+beta*erf(mu*r))*HF_exchange.
*/
struct ExchWeights
{
ergo_real alpha;
ergo_real beta;
ergo_real mu;
int computeRangeSeparatedExchange; /**< shortcut for |beta| != 0 */
ExchWeights() :
alpha(0),
beta(0),
mu(0),
computeRangeSeparatedExchange(0)
{}
};
}
int get_poly_info_from_shell_type(int* polyid_start, int* poly_count, int shellType);
int get_no_of_basis_func_polys_used_from_no_of_shell_types(int no_of_shell_types);
int get_shell_type_from_basis_func_poly_id(int basfuncpolyid);
#endif
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