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#
# 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.
#
cimport ConvScheme
cimport Prob
cimport Corr
cimport TwoRDM
cimport ThreeRDM
from libcpp.string cimport string
from libcpp cimport bool
cdef extern from "chemps2/DMRG.h" namespace "CheMPS2":
cdef cppclass DMRG:
DMRG(const Prob.Problem *, const ConvScheme.ConvergenceScheme *, const bool makechkpt, const string tmpfolder) except +
double Solve()
void PreSolve()
void calc2DMandCorrelations()
void calc_rdms_and_correlations(const bool do_3rdm)
void Symm4RDM(double * output, const int ham_orb1, const int ham_orb2, const bool last_case)
TwoRDM.TwoDM * get2DM()
ThreeRDM.ThreeDM * get3DM()
Corr.Correlations * getCorrelations()
void deleteStoredMPS()
void deleteStoredOperators()
void activateExcitations(const int)
void newExcitation(const double)
double getFCIcoefficient(int *, int *)
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