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integrals_1el_potential.h
Go to the documentation of this file.
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/* Ergo, version 3.2, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2012 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 INTEGRALS_1EL_POTENTIAL
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#define INTEGRALS_1EL_POTENTIAL
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#include "
basisinfo.h
"
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#include "
basis_func_pair_list_1el.h
"
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int
compute_V_matrix_full
(
const
BasisInfoStruct
& basisInfo,
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const
IntegralInfo
& integralInfo,
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int
nAtoms,
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const
Atom
* atomList,
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ergo_real
threshold,
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ergo_real
* result);
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int
compute_V_linear
(
const
BasisInfoStruct
& basisInfo,
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const
IntegralInfo
& integralInfo,
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const
Molecule
& molecule,
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ergo_real
threshold,
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ergo_real
boxSize,
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const
basis_func_index_pair_struct_1el
* basisFuncIndexPairList,
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ergo_real
* V_list,
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int
noOfBasisFuncIndexPairs);
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#endif
source
integrals
integrals_1el_potential.h
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