/usr/include/chemps2/Molden.h is in libchemps2-dev 1.8.3-2.
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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 | /*
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2016 Sebastian Wouters
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 2 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, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
#ifndef MOLDEN_CHEMPS2_H
#define MOLDEN_CHEMPS2_H
#include <string>
#include "Irreps.h"
using std::string;
namespace CheMPS2{
/** Molden class.
\author Sebastian Wouters <sebastianwouters@gmail.com>
\date March 24, 2016
This class allows to rotate an molpro and psi4 molden files to a new molden file based on a CheMPS2 unitary. */
class Molden{
public:
//! Constructor
/** \param L The number of primitives
\param group The psi4 group number
\param irrep_sizes The number of orbitals per irrep */
Molden( const int L, const int group, int * irrep_sizes );
//! Destructor
~Molden();
//! Read a molden file
/** \param filename Filename of the original molden file */
void read_molden( const string filename );
//! Read a unitary matrix
/** \param filename Filename of the unitary rotation */
void read_unitary( const string filename );
//! Multiply and print the new molden file
/** \param original Filename of the original molden file
\param output Filename of the new (rotated) molden file */
void print( const string original, const string output );
private:
// Symmetry information
Irreps SymmInfo;
// Number of primitives
int L;
// Number of orbitals per irrep
int num_irreps;
// Irrep sizes
int * Isizes;
// molden[ irrep ][ gausnr + L * mo_orb ]
double ** molden;
// unitary[ irrep ][ cas_orb + Isizes[ irrep ] * mo_orb ]
double ** unitary;
// product[ irrep ][ gausnr + L * cas_orb ]
double ** product;
};
}
#endif
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