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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.
#
import numpy as np
import math as m
import sys
import PyCheMPS2
import ctypes
import os
# Set the seed of the random number generator and cout.precision
Initializer = PyCheMPS2.PyInitialize()
Initializer.Init()
# Read in the FCIDUMP
psi4group = 7 # d2h: see chemps2/Irreps.h
filename = b'../../tests/matrixelements/O2.CCPVDZ.FCIDUMP'
orbirreps = np.array([-1, -1], dtype=ctypes.c_int) # CheMPS2 reads it in from FCIDUMP
Ham = PyCheMPS2.PyHamiltonian( -1, psi4group, orbirreps, filename )
L = Ham.getL()
# Dump the Hamiltonian HDF5 file
Ham.save()
# Create a second Hamiltonian to read it back in
groupNum = Ham.getNGroup()
orbirreps = np.zeros([L], dtype=ctypes.c_int)
for orb in range(0, L):
orbirreps[orb] = Ham.getOrbitalIrrep(orb)
HamLoad = PyCheMPS2.PyHamiltonian(L, groupNum, orbirreps)
# Read it back in
HamLoad.read()
# Compare both
RMSabs = 0.0
temp = Ham.getEconst()
RMSabs += temp * temp
RMS = 0.0
temp = Ham.getEconst() - HamLoad.getEconst()
RMS += temp * temp
for i1 in range(0,L):
for i2 in range(0,L):
temp = Ham.getTmat(i1,i2)
RMSabs += temp * temp
temp = Ham.getTmat(i1,i2) - HamLoad.getTmat(i1,i2)
RMS += temp * temp
for i3 in range(0,L):
for i4 in range(0,L):
temp = Ham.getVmat(i1,i2,i3,i4)
RMSabs += temp * temp
temp = Ham.getVmat(i1,i2,i3,i4) - HamLoad.getVmat(i1,i2,i3,i4)
RMS += temp * temp
RMS = m.sqrt(RMS)
RMSabs = m.sqrt(RMSabs)
print("The 2-norm of all Hamiltonian matrix elements is", RMSabs)
print("The RMS difference between Ham and HamLoad is", RMS)
# Clean-up
os.system('ls -alh CheMPS2_Ham*.h5')
os.system('rm CheMPS2_Ham*.h5')
os.system('ls -alh CheMPS2_Ham*.h5')
del HamLoad
del Ham
del Initializer
# Check whether the test succeeded
if (RMS < 1e-10):
print("================> Did test 7 succeed : yes")
else:
print("================> Did test 7 succeed : no")
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