def DMRG_MPS_NEVPT(mc, root=0, fcisolver=None,maxm = 500, tol =1e-6, parallel= True):
if (isinstance(mc, basestring)):
fh5 = h5py.File(mc,'r')
mol = eval(fh5['mol'].value)
ncas = fh5['mc/ncas'].value
ncore = fh5['mc/ncore'].value
nvirt = fh5['mc/nvirt'].value
nelecas = fh5['mc/nelecas'].value
fh5.close()
mc_chk = mc
else :
mol = mc.mol
ncas = mc.ncas
ncore = mc.ncore
nvirt = mc.mo_coeff.shape[1] - mc.ncas-mc.ncore
nelecas = mc.nelecas
mc_chk = 'mc_chkfile'
write_chk(mc,root,mc_chk)
if fcisolver is None:
fcisolver = DMRGCI(mol, maxm, tol)
fcisolver.twopdm = False
fcisolver.nroots = mc.fcisolver.nroots
scratch = fcisolver.scratchDirectory
fcisolver.scratchDirectory = ''
#if (not parallel):
# ci.extraline.append('restart_mps_nevpt %d %d %d'%(ncas,ncore, nvirt))
fcisolver.extraline.append('fullrestart')
fcisolver.extraline.append('nevpt_state_num %d'%root)
writeDMRGConfFile(nelecas[0], nelecas[1], False, fcisolver)
fcisolver.scratchDirectory = scratch
if fcisolver.verbose >= logger.DEBUG1:
inFile = fcisolver.configFile
#inFile = os.path.join(self.scratchDirectory,self.configFile)
logger.debug1(fcisolver, 'Block Input conf')
logger.debug1(fcisolver, open(inFile, 'r').read())
from subprocess import check_call
import os
full_path = os.path.realpath(__file__)
check_call('%s %s/nevpt_mpi.py %s %s %s %s %s'%(fcisolver.mpiprefix, os.path.dirname(full_path), mc_chk, fcisolver.executable, fcisolver.configFile,fcisolver.outputFile, fcisolver.scratchDirectory), shell=True)
def DMRG_MPS_NEVPT(mc, maxM = 500, root=0, nevptsolver=None, tol =1e-7):
import h5py
if (isinstance(mc, basestring)):
fh5 = h5py.File(mc,'r')
mol = eval(fh5['mol'].value)
ncas = fh5['mc/ncas'].value
ncore = fh5['mc/ncore'].value
nvirt = fh5['mc/nvirt'].value
nelecas = fh5['mc/nelecas'].value
nroots = fh5['mc/nroots'].value
wfnsym = fh5['mc/wfnsym'].value
fh5.close()
mc_chk = mc
else :
mol = mc.mol
ncas = mc.ncas
ncore = mc.ncore
nvirt = mc.mo_coeff.shape[1] - mc.ncas-mc.ncore
nelecas = mc.nelecas
nroots = mc.fcisolver.nroots
wfnsym = mc.fcisolver.wfnsym
mc_chk = 'mc_chkfile'
write_chk(mc,root,mc_chk)
if nevptsolver is None:
nevptsolver = DMRGCI(mol, maxM, tol)
nevptsolver.scheduleSweeps = [0, 4]
nevptsolver.scheduleMaxMs = [maxM, maxM]
nevptsolver.scheduleTols = [0.0001, tol]
nevptsolver.scheduleNoises = [0.0001, 0.0]
nevptsolver.twodot_to_onedot = 4
nevptsolver.maxIter = 6
nevptsolver.wfnsym = wfnsym
nevptsolver.twopdm = False
nevptsolver.nroots = nroots
scratch = nevptsolver.scratchDirectory
nevptsolver.scratchDirectory = ''
nevptsolver.extraline.append('fullrestart')
nevptsolver.extraline.append('nevpt_state_num %d'%root)
writeDMRGConfFile(nelecas[0], nelecas[1], False, nevptsolver)
nevptsolver.scratchDirectory = scratch
if nevptsolver.verbose >= logger.DEBUG1:
inFile = nevptsolver.configFile
#inFile = os.path.join(self.scratchDirectory,self.configFile)
logger.debug1(nevptsolver, 'Block Input conf')
logger.debug1(nevptsolver, open(inFile, 'r').read())
t0 = (time.clock(), time.time())
from subprocess import check_call
import os
full_path = os.path.realpath(__file__)
check_call('%s %s/nevpt_mpi.py %s %s %s %s %s'%(nevptsolver.mpiprefix, os.path.dirname(full_path), mc_chk, nevptsolver.executable, nevptsolver.configFile,nevptsolver.outputFile, nevptsolver.scratchDirectory), shell=True)
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, open(os.path.join(nevptsolver.scratchDirectory, '0/dmrg.out')).read())
import h5py
fh5 = h5py.File('Perturbation_%d'%root,'r')
Vi_e = fh5['Vi/energy'].value
Vr_e = fh5['Vr/energy'].value
fh5.close()
logger.note(nevptsolver,'Nevpt Energy:')
logger.note(nevptsolver,'Sr Subspace: E = %.14f'%( Vr_e))
logger.note(nevptsolver,'Si Subspace: E = %.14f'%( Vi_e))
logger.timer(nevptsolver,'MPS NEVPT calculation time', *t0)
