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densitymanager.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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#include "
basisinfo.h
"
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/*
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get_no_of_primitives_for_density is a helper function for
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get_density. Call get_no_of_primitives_for_density to find out
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how long the result list needs to be.
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A negative return value indicates failure.
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*/
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int
get_no_of_primitives_for_density
(
ergo_real
cutoff,
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const
ergo_real
*dmat,
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const
BasisInfoStruct
& basisInfo);
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/*
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get_density creates the list resultRho using information from
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basisInfo and dmat, using given threshold.
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A negative return value indicates failure.
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*/
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int
get_density
(
const
BasisInfoStruct
& basisInfo,
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const
ergo_real
* dmat,
/* density matrix */
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ergo_real
cutoff,
/* threshold */
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int
maxCountRho,
/* maxcount for result list */
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DistributionSpecStruct
* resultRho);
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ergo_real
integrate_density_in_box
(
int
nPrims,
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DistributionSpecStruct
* rho,
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ergo_real
mid_x,
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ergo_real
mid_y,
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ergo_real
mid_z,
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ergo_real
box_width);
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ergo_real
integrate_density_in_box_2
(
int
nPrims,
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DistributionSpecStruct
* rho,
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ergo_real
* minVect,
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ergo_real
* maxVect);
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source
utilities
densitymanager.h
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