def pt(self):
newsolver = self
newsolver.twopdm = False
newsolver.scheduleSweeps = [0, 2, 6]
newsolver.scheduleMaxMs = [self.maxM, self.maxM, self.maxM]
newsolver.scheduleTols = [1e-5, 1e-5, 1e-7]
newsolver.scheduleNoises = [1e-4, 5e-5, 0.0]
newsolver.twodot_to_onedot = 0
newsolver.maxIter = 12
newsolver.block_extra_keyword.append('response')
newsolver.block_extra_keyword.append('baseStates %d' % self.state)
newsolver.block_extra_keyword.append('projectorStates %d' % self.state)
newsolver.block_extra_keyword.append('GuessState %d' %
(self.state + 1000))
newsolver.block_extra_keyword.append('targetState %d' %
(self.state + 2000))
newsolver.block_extra_keyword.append('occ 9999')
newsolver.block_extra_keyword.append('twodot')
newsolver.configFile = "pdmrg.conf"
newsolver.outputFile = "pdmrg.out"
newsolver.integralFile = self.H0_file + ' ' + self.H1_file
dmrgci.writeDMRGConfFile(newsolver,
newsolver.nelec,
Restart=False,
with_2pdm=False)
dmrgci.executeBLOCK(newsolver)
def compress(self):
newsolver = self
newsolver.scheduleSweeps
newsolver.scheduleSweeps = [0, 1, 2]
newsolver.scheduleMaxMs = [self.maxM, self.maxM, self.maxM]
newsolver.scheduleTols = [0.0001, 1e-7, 1e-7]
newsolver.scheduleNoises = [0.0001, 0.0001, 0.0]
newsolver.twodot_to_onedot = 2
newsolver.maxIter = 6
newsolver.twopdm = False
newsolver.block_extra_keyword.append('compress %d'%self.state)
newsolver.block_extra_keyword.append('targetState %d'%(self.state+1000))
newsolver.configFile = "compress.conf"
newsolver.outputFile = "compress.out"
newsolver.integralFile = self.H1_file
dmrgci.writeDMRGConfFile(newsolver,newsolver.nelec,Restart=False,with_2pdm=False)
dmrgci.executeBLOCK(newsolver)
def pt(self):
newsolver = self
newsolver.twopdm = False
newsolver.scheduleSweeps = [0, 2, 6]
newsolver.scheduleMaxMs = [self.maxM, self.maxM, self.maxM]
newsolver.scheduleTols = [1e-5, 1e-5, 1e-7]
newsolver.scheduleNoises = [1e-4, 5e-5, 0.0]
newsolver.twodot_to_onedot = 0
newsolver.maxIter = 12
newsolver.block_extra_keyword.append('response')
newsolver.block_extra_keyword.append('baseStates %d'%self.state)
newsolver.block_extra_keyword.append('projectorStates %d'%self.state)
newsolver.block_extra_keyword.append('GuessState %d'%(self.state+1000))
newsolver.block_extra_keyword.append('targetState %d'%(self.state+2000))
newsolver.block_extra_keyword.append('occ 9999')
newsolver.block_extra_keyword.append('twodot')
newsolver.configFile = "pdmrg.conf"
newsolver.outputFile = "pdmrg.out"
newsolver.integralFile = self.H0_file+' '+self.H1_file
dmrgci.writeDMRGConfFile(newsolver,newsolver.nelec,Restart=False,with_2pdm=False)
dmrgci.executeBLOCK(newsolver)