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/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file densitymanager.h
@brief Functionality for working with the electron density as a
function of space, for a given basis set and density matrix.
@author: Elias Rudberg <em>responsible</em>
*/
#include "basisinfo.h"
/*
get_no_of_primitives_for_density is a helper function for
get_density. Call get_no_of_primitives_for_density to find out
how long the result list needs to be.
A negative return value indicates failure.
*/
int get_no_of_primitives_for_density(ergo_real cutoff,
const ergo_real *dmat,
const BasisInfoStruct & basisInfo);
/*
get_density creates the list resultRho using information from
basisInfo and dmat, using given threshold.
A negative return value indicates failure.
*/
int get_density(const BasisInfoStruct & basisInfo,
const ergo_real* dmat, /* density matrix */
ergo_real cutoff, /* threshold */
int maxCountRho, /* maxcount for result list */
DistributionSpecStruct* resultRho);
ergo_real integrate_density_in_box(int nPrims,
DistributionSpecStruct* rho,
ergo_real mid_x,
ergo_real mid_y,
ergo_real mid_z,
ergo_real box_width);
ergo_real integrate_density_in_box_2(int nPrims,
DistributionSpecStruct* rho,
ergo_real* minVect,
ergo_real* maxVect,
std::vector<int> monomialIntsAdd = std::vector<int>(3, 0));
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