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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 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:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/* -*-mode:c; c-style:k&r; c-basic-offset:4; indent-tabs-mode: nil -*- */
#ifndef BASISSET_HEADER
#define BASISSET_HEADER
#include <vector>
#include "realtype.h"
#include "polydegree.h"
#define MAX_NO_OF_ATOM_TYPES 100
#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_SHELLS_PER_ATOM 44
#else
#define MAX_NO_OF_SHELLS_PER_ATOM 88
#endif
#define MAX_NO_OF_CONTR 44
typedef struct
{
int type;
int contrCount;
int shell_ID;
ergo_real exponentList[MAX_NO_OF_CONTR];
ergo_real coeffList[MAX_NO_OF_CONTR];
} basisset_shell_struct;
typedef struct
{
int noOfShells;
basisset_shell_struct shells[MAX_NO_OF_SHELLS_PER_ATOM];
} basisset_atom_struct;
/* ELIAS NOTE 2014-08-02: FIXME: The basisset_struct struct is too
big, causing problems when used as a
chttl::Basic<basisset_struct>. The easiest fix may be to make the
list dynamically allocated, and implement a simple chunk type for
it instead of using chttl::Basic. */
struct basisset_info {
std::vector<basisset_atom_struct> atoms;
basisset_info();
void clear();
// Stuff needed for Chunks&Tasks usage
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);
};
int read_basisset_file(basisset_info & result,
const char* fileName,
int dirc,
const char *dirv[],
int print_raw);
#endif
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