ergo
hermite_conversion_explicit.h
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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
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* and Anastasia Kruchinina.
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*
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* This program is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*
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* Primary academic reference:
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* Ergo: An open-source program for linear-scaling electronic structure
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* calculations,
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* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
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* Kruchinina,
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* SoftwareX 7, 107 (2018),
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* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
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*
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* For further information about Ergo, see <http://www.ergoscf.org>.
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*/
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#ifndef HERMITE_CONVERSION_EXPLICIT_HEADER
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#define HERMITE_CONVERSION_EXPLICIT_HEADER
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#include "
realtype.h
"
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#include "
monomial_info.h
"
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int
get_hermite_conversion_matrix
(
const
monomial_info_struct
* monomial_info,
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int
nmax,
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int
inverseFlag,
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ergo_real
exponent,
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ergo_real
* result);
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#endif
get_hermite_conversion_matrix
int get_hermite_conversion_matrix(const monomial_info_struct *monomial_info, int nmax, int inverseFlag, ergo_real exponent, ergo_real *result)
Definition
hermite_conversion_explicit.cc:47
monomial_info.h
Code used to organize monomials; contributions like x, y, z, xy, xz etc.
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
ergo_real
double ergo_real
Definition
realtype.h:69
monomial_info_struct
Definition
monomial_info.h:58
source
integrals
hermite_conversion_explicit.h
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