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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 Ham
cimport ConvScheme
cimport DMRGSCFopt
from libcpp cimport bool
cdef extern from "chemps2/CASSCF.h" namespace "CheMPS2":
cdef cppclass CASSCF:
CASSCF( Ham.Hamiltonian *, int *, int *, int *, int *, int * ) except +
double solve( const int, const int, const int, ConvScheme.ConvergenceScheme *, const int, DMRGSCFopt.DMRGSCFoptions * )
double caspt2( const int, const int, const int, ConvScheme.ConvergenceScheme *, const int, DMRGSCFopt.DMRGSCFoptions *, const double, const double, const bool )
void deleteStoredUnitary()
void deleteStoredDIIS()
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