/usr/include/chemps2/Options.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.
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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 OPTIONS_CHEMPS2_H
#define OPTIONS_CHEMPS2_H
#include <stdlib.h>
#include <string>
using std::string;
namespace CheMPS2{
const int DMRGSCF_maxIterations = 100;
const double DMRGSCF_gradientNormThreshold = 1e-6;
const bool DMRGSCF_storeUnitary = true;
const string DMRGSCF_unitary_storage_name = "CheMPS2_CASSCF.h5";
const string DMRGSCF_eri_storage_name = "CheMPS2_eri_temp.h5";
const string DMRGSCF_f4rdm_name = "CheMPS2_f4rdm.h5";
const int DMRGSCF_max_mem_eri_tfo = 100 * 100 * 100 * 100; // Measured in number of doubles
const bool DMRGSCF_debugPrint = false;
const bool DMRGSCF_stateAveraged = true;
const int DMRGSCF_whichActiveSpace = 0;
const bool DMRGSCF_dumpCorrelations = false;
const bool DMRGSCF_startLocRandom = false;
const bool DMRGSCF_doDIIS = false;
const double DMRGSCF_DIISgradientBranch = 1e-2;
const int DMRGSCF_numDIISvecs = 7;
const bool DMRGSCF_storeDIIS = true;
const string DMRGSCF_diis_storage_name = "CheMPS2_DIIS.h5";
const double CASPT2_OVLP_CUTOFF = 1e-8;
const double CONJ_GRADIENT_RTOL = 1e-10;
const double CONJ_GRADIENT_PRECOND_CUTOFF = 1e-12;
const string defaultTMPpath = "/tmp";
const bool DMRG_storeRenormOptrOnDisk = true;
const bool DMRG_storeMpsOnDisk = false;
const string DMRG_MPS_storage_prefix = "CheMPS2_MPS";
const string DMRG_OPERATOR_storage_prefix = "CheMPS2_Operators_";
const bool HAMILTONIAN_debugPrint = false;
const string HAMILTONIAN_TmatStorageName = "CheMPS2_Ham_Tmat.h5";
const string HAMILTONIAN_VmatStorageName = "CheMPS2_Ham_Vmat.h5";
const string HAMILTONIAN_ParentStorageName = "CheMPS2_Ham_parent.h5";
const string TWO_RDM_storagename = "CheMPS2_2DM.h5";
const string THREE_RDM_storage_prefix = "CheMPS2_3DM_";
const bool HEFF_debugPrint = true;
const int DAVIDSON_NUM_VEC = 32;
const int DAVIDSON_NUM_VEC_KEEP = 3;
const double DAVIDSON_PRECOND_CUTOFF = 1e-12;
const double DAVIDSON_FCI_RTOL = 1e-10; // Base value for FCI and augmented Hessian diagonalization
const double DAVIDSON_DMRG_RTOL = 1e-5; // Block's Davidson tolerance would correspond to HEFF_DAVIDSON_DMRG_RTOL^2
const int SYBK_dimensionCutoff = 262144;
const double TENSORT_orthoComparison = 1e-13;
const bool CORRELATIONS_debugPrint = false;
const double CORRELATIONS_discardEig = 1e-100;
const double EDMISTONRUED_gradThreshold = 1e-8;
const int EDMISTONRUED_maxIter = 1000;
const int EDMISTONRUED_maxIterBackTfo = 15;
}
#endif
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