libchemps2-dev 1.8.5-1 / usr / include / chemps2 / Hamiltonian.h

/*
   CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
   Copyright (C) 2013-2018 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 HAMILTONIAN_CHEMPS2_H
#define HAMILTONIAN_CHEMPS2_H

#include <string>

#include "Irreps.h"
#include "TwoIndex.h"
#include "FourIndex.h"
#include "Options.h"

using std::string;

namespace CheMPS2{
/** Hamiltonian class.
    \author Sebastian Wouters <sebastianwouters@gmail.com>
    \date February 8, 2013
    
    Container class for the Hamiltonian matrix elements.
    
    \section ham_info Specific Hamiltonian information
    
    Class containing all Hamiltonian information:\n
    - L: the number of orbitals
    - groupNumber (in SymmInfo): the number of the Abelian point group symmetry with real-valued character table (see Irreps.h)
    - orb2irrep: array with the irrep number for each orbital
    - Econst: nuclear repulsion energy; or any constant part of the energy not contained in the 1- or 2-particle matrix elements
    - Tmat: 1-particle matrix elements; Tmat\f$_{a,b}\f$ = 0 if \f$I_a\f$ is different from \f$I_b\f$
    - Vmat: 2-particle matrix elements; Vmat\f$_{a,b,c,d}\f$ = 0 if \f$I_a \otimes I_b\f$ is not equal to \f$I_c \otimes I_d\f$; the matrix elements are not antisymmetrized and are stored with the convention that both (a & c) and (b & d) have the same spatial variable for the nuclear repulsion integral (physics notation).
    
    The targeted spin, particle number and point group symmetry are not defined here. For convenience, the second quantized formulation of the Hamiltonian is given here: \n
    \f$ \hat{H} = E_{const} + \sum\limits_{ij\sigma} T_{ij} \delta_{I_i,I_j} \hat{a}_{i \sigma}^{\dagger} \hat{a}_{j \sigma} + \frac{1}{2} \sum\limits_{ijkl\sigma\tau} V_{ijkl} \delta_{I_i \otimes I_j \otimes I_k \otimes I_l, I_{trivial}} \hat{a}_{i \sigma}^{\dagger} \hat{a}_{j \tau}^{\dagger} \hat{a}_{l \tau} \hat{a}_{k \sigma} \f$\n
    where the latin letters denote site-indices and the greek letters spin projections. This Hamiltonian preserves spin, spin projection, particle number, and Abelian point group symmetry (if its character table is real at least).
 */
   class Hamiltonian{

      public:
      
         //! Constructor
         /** \param Norbitals The number of orbitals (L)
             \param nGroup The group number
             \param OrbIrreps Pointer to array containing the orbital irreps */
         Hamiltonian(const int Norbitals, const int nGroup, const int * OrbIrreps);
         
         //! Constructor which loads a FCIDUMP from disk
         /** \param filename The filename of the FCIDUMP (which can be generated with the plugin psi4plugins/fcidump.cc and has Molpro orbital symmetries!)
             \param psi4groupnumber The group number according to psi4's conventions */
         Hamiltonian(const string filename, const int psi4groupnumber);
         
         //! Constructor which loads a Hamiltonian from disk in HDF5 format. An HDF5 dump can be generated with the plugin psi4plugins/mointegrals.cc_SAVEHAM; or by (1) creating a Hamiltonian with one of the other constructors, (2) filling it with setEconst(), setTmat() and setVmat(), and (3) calling save().
         /** \param fileh5 If true, attempt to load a Hamiltonian in HDF5 format. All three filenames should be set then! The option false was deprecated.
             \param main_file The HDF5 Hamiltonian parent filename.
             \param file_tmat The HDF5 Hamiltonian Tmat filename
             \param file_vmat The HDF5 Hamiltonian Vmat filename */
         Hamiltonian(const bool fileh5, const string main_file=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName);
         
         //! Destructor
         virtual ~Hamiltonian();
         
         //! Get the number of orbitals
         /** \return The number of orbitals */
         int getL() const;

         //! Get the group number
         /** \return The group number */
         int getNGroup() const;

         //! Get an orbital irrep number
         /** \param nOrb The orbital number
             \return The irrep of orbital nOrb */
         int getOrbitalIrrep(const int nOrb) const;
         
         //! Set the constant energy
         /** \param val The new constant energy */
         void setEconst(const double val);
         
         //! Set a Tmat element
         /** \param index1 The first index
             \param index2 The second index
             \param val The new Tmat element */
         void setTmat(const int index1, const int index2, const double val);
         
         //! Set a Vmat element
         /** \param index1 The first index
             \param index2 The second index
             \param index3 The third index
             \param index4 The fourth index
             \param val The new Vmat element */
         void setVmat(const int index1, const int index2, const int index3, const int index4, const double val);
         
         //! Add to Vmat element
         /** \param index1 The first index
             \param index2 The second index
             \param index3 The third index
             \param index4 The fourth index
             \param val The value which should be added */
         void addToVmat(const int index1, const int index2, const int index3, const int index4, const double val);
         
         //! Get the constant energy
         /** \return The constant part of the Hamiltonian (nuclear repulsion & condensed orbitals) */
         double getEconst() const;
         
         //! Get a Tmat element
         /** \param index1 The first index
             \param index2 The second index
             \return \f$T_{index1,index2}\f$ */
         double getTmat(const int index1, const int index2) const;
         
         //! Get a Vmat element
         /** \param index1 The first index
             \param index2 The second index
             \param index3 The third index
             \param index4 The fourth index
             \return \f$V_{index1,index2,index3,index4}\f$ */
         double getVmat(const int index1, const int index2, const int index3, const int index4) const;
         
         //! Get the pointer to the one-electron integrals
         /** \return The pointer to the one-electron integrals */
         const TwoIndex * getTmat();
         
         //! Get the pointer to the two-electron integrals
         /** \return The pointer to the two-electron integrals */
         FourIndex * getVmat();
         
         //! Save the Hamiltonian
         /** \param file_parent The HDF5 Hamiltonian parent filename
             \param file_tmat The HDF5 Hamiltonian Tmat filename
             \param file_vmat The HDF5 Hamiltonian Vmat filename */
         void save(const string file_parent=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName) const;
         
         //! Load the Hamiltonian
         /** \param file_parent The HDF5 Hamiltonian parent filename
             \param file_tmat The HDF5 Hamiltonian Tmat filename
             \param file_vmat The HDF5 Hamiltonian Vmat filename */
         void read(const string file_parent=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName);
         
         //! Write the Hamiltonian to a FCIDUMP file
         /** \param fcidumpfile The filename for the FCIDUMP file
             \param Nelec The number of electrons
             \param TwoS Two times the spin; multiplicity minus one
             \param TargetIrrep The target irrep (in psi4 numbering conventions) */
         void writeFCIDUMP( const string fcidumpfile, const int Nelec, const int TwoS, const int TargetIrrep ) const;
         
         //! Debug check certain elements and sums
         void debugcheck() const;

         //! Read in a FOCK file
         /** \param fockfile The FOCK file to read in
             \param fockmx The array to store the Fock matrix in
             \param printinfo Whether or not to print information regarding the read in values */
         void readfock( const string fockfile, double * fockmx, const bool printinfo ) const;

      private:
      
         //number of orbitals
         int L;
         
         //symmetry info
         Irreps SymmInfo;
         
         //irrep of each orbital
         int * orb2irrep;
         
         //number of orbitals per irrep
         int * irrep2num_orb;
         
         //index of an orbital within irrep block
         int * orb2indexSy;
         
         //1-particle matrix elements
         TwoIndex * Tmat;
         
         //2-particle matrix elements
         FourIndex * Vmat;
         
         //Constant part of the Hamiltonian
         double Econst;
         
         //If filename=="LOADH5" in Hamiltonian::Hamiltonian then the HDF5 Hamiltonian is loaded
         void CreateAndFillFromH5(const string file_parent, const string file_tmat, const string file_vmat);
         
         //Load the FCIDUMP Hamiltonian (with molpro irreps!)
         void CreateAndFillFromFCIDUMP( const string fcidumpfile );
         
   };
}

#endif