ergo
integrals_1el.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 INTEGRALS_1EL_HEADER
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#define INTEGRALS_1EL_HEADER
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#include "
basisinfo.h
"
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int
compute_h_core_matrix_full
(
const
IntegralInfo
& integralInfo,
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const
BasisInfoStruct
& basisInfo,
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int
nAtoms,
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const
Atom
* atomList,
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ergo_real
* result,
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ergo_real
threshold);
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#endif
basisinfo.h
Code for setting up basis functions starting from shells.
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition
integral_info.h:94
compute_h_core_matrix_full
int compute_h_core_matrix_full(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold)
Definition
integrals_1el.cc:59
ergo_real
double ergo_real
Definition
realtype.h:69
Atom
Simple atom representation by its charge and cartesian coordinates.
Definition
molecule.h:51
BasisInfoStruct
Definition
basisinfo.h:112
source
integrals
integrals_1el.h
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