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hermite_conversion_symb.h
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/* Ergo, version 3.3, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
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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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* KohnâSham Density Functional Theory Electronic Structure Calculations
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* with Linearly Scaling Computational Time and Memory Usage,
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* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
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* J. Chem. Theory Comput. 7, 340 (2011),
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* <http://dx.doi.org/10.1021/ct100611z>
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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_SYMB_HEADER
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#define HERMITE_CONVERSION_SYMB_HEADER
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#include "
integral_info.h
"
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#include "
realtype.h
"
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typedef
struct
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{
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int
ia
;
// power of a
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ergo_real
coeff
;
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}
symb_matrix_element
;
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int
get_hermite_conversion_matrix_symb
(
const
monomial_info_struct
* monomial_info,
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int
nmax,
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int
inverseFlag,
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symb_matrix_element
* result);
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#endif
monomial_info_struct
Definition:
monomial_info.h:46
ergo_real
double ergo_real
Definition:
realtype.h:53
symb_matrix_element
Definition:
hermite_conversion_symb.h:34
get_hermite_conversion_matrix_symb
int get_hermite_conversion_matrix_symb(const monomial_info_struct *monomial_info, int nmax, int inverseFlag, symb_matrix_element *result)
Definition:
hermite_conversion_symb.cc:206
realtype.h
symb_matrix_element::ia
int ia
Definition:
hermite_conversion_symb.h:36
integral_info.h
symb_matrix_element::coeff
ergo_real coeff
Definition:
hermite_conversion_symb.h:37
source
integrals
hermite_conversion_symb.h
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