/usr/include/votca/tools/constants.h is in libvotca-tools-dev 1.4.1-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 | /*
* Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#ifndef __VOTCA_TOOLS_CONSTANTS_H
#define __VOTCA_TOOLS_CONSTANTS_H
#include <boost/math/constants/constants.hpp>
#include <cmath>
namespace votca { namespace tools {
namespace conv{
// mathematical constants
const double Pi = boost::math::constants::pi<double>();
const double rSqrtPi = 1.0/sqrt(Pi);
// natural constants
const double kB = 8.617332478E-5; // double eV/K
const double hbar = 6.5821192815E-16; // double eV*s
//length conversions
//votca xtp-uses for any conversions the following scheme unitA2unitB
const double bohr2nm =0.052917721092; // double 0.052917721092
const double nm2bohr =18.897259886; //double 18.897259886
const double ang2bohr = 1.8897259886; // double 1.8897259886
const double bohr2ang =1.0/1.8897259886; //double
const double nm2ang=10.0; //double 10.0
const double ang2nm=0.1; //double 0.1
const double ryd2hrt=0.5; //double 0.5
const double hrt2ryd=2; //double 2
const double ryd2ev= 13.60569253; //double 13.60569253
const double ev2ryd=1.0/13.60569253; //double
const double hrt2ev= 27.21138602; //double 27.21138602
const double ev2hrt=1.0/27.21138602; //double
//ewald internal to eV conversion
const double int2eV = 1/(4*Pi*8.854187817e-12) * 1.602176487e-19 / 1.000e-9;
const double int2V_m = 1/(4*Pi*8.854187817e-12) * 1.602176487e-19 / 1.000e-18;
const double int2V = 1/(4*Pi*8.854187817e-12) * 1.602176487e-19 / 1.000e-9;
// floats for gwbse
const float ryd2ev_f= 13.60569253; //float 13.60569253
}
}}
#endif /* CONVERSIONFACTORS */
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