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)
def DMRG_COMPRESS_NEVPT(mc, maxM=500, root=0, nevptsolver=None, tol=1e-7):
if (isinstance(mc, str)):
mol = chkfile.load_mol(mc)
fh5 = h5py.File(mc, 'r')
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 = 'nevpt_perturb_integral'
write_chk(mc, root, mc_chk)
if nevptsolver is None:
nevptsolver = default_nevpt_schedule(mol,maxM, tol)
nevptsolver.wfnsym = wfnsym
nevptsolver.block_extra_keyword = mc.fcisolver.block_extra_keyword
nevptsolver.nroots = nroots
from pyscf.dmrgscf import settings
nevptsolver.executable = settings.BLOCKEXE_COMPRESS_NEVPT
scratch = nevptsolver.scratchDirectory
nevptsolver.scratchDirectory = ''
dmrgci.writeDMRGConfFile(nevptsolver, nelecas, False, with_2pdm=False,
extraline=['fullrestart','nevpt_state_num %d'%root])
nevptsolver.scratchDirectory = scratch
if nevptsolver.verbose >= logger.DEBUG1:
inFile = os.path.join(nevptsolver.runtimeDir, nevptsolver.configFile)
logger.debug1(nevptsolver, 'Block Input conf')
logger.debug1(nevptsolver, open(inFile, 'r').read())
t0 = (time.clock(), time.time())
cmd = ' '.join((nevptsolver.mpiprefix,
'%s/nevpt_mpi.py' % os.path.dirname(os.path.realpath(__file__)),
mc_chk,
nevptsolver.executable,
os.path.join(nevptsolver.runtimeDir, nevptsolver.configFile),
nevptsolver.outputFile,
nevptsolver.scratchDirectory))
logger.debug(nevptsolver, 'DMRG_COMPRESS_NEVPT cmd %s', cmd)
try:
output = subprocess.check_call(cmd, shell=True)
except subprocess.CalledProcessError as err:
logger.error(nevptsolver, cmd)
raise err
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, open(os.path.join(nevptsolver.scratchDirectory, '0/dmrg.out')).read())
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)
def DMRG_COMPRESS_NEVPT(mc,
maxM=500,
root=0,
nevptsolver=None,
tol=1e-7,
nevpt_integral=None):
if isinstance(nevpt_integral, str) and h5py.is_hdf5(nevpt_integral):
nevpt_integral_file = os.path.abspath(nevpt_integral)
mol = chkfile.load_mol(nevpt_integral_file)
fh5 = h5py.File(nevpt_integral_file, 'r')
ncas = fh5['mc/ncas'][()]
ncore = fh5['mc/ncore'][()]
nvirt = fh5['mc/nvirt'][()]
nelecas = fh5['mc/nelecas'][()]
nroots = fh5['mc/nroots'][()]
wfnsym = fh5['mc/wfnsym'][()]
fh5.close()
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
nevpt_integral_file = None
if nevptsolver is None:
nevptsolver = default_nevpt_schedule(mc.fcisolver, maxM, tol)
#nevptsolver.__dict__.update(mc.fcisolver.__dict__)
nevptsolver.wfnsym = wfnsym
nevptsolver.block_extra_keyword = mc.fcisolver.block_extra_keyword
nevptsolver.nroots = nroots
nevptsolver.executable = settings.BLOCKEXE_COMPRESS_NEVPT
if nevptsolver.executable == getattr(mc.fcisolver, 'executable', None):
logger.warn(
mc, 'DMRG executable file for nevptsolver is the same '
'to the executable file for DMRG solver. If they are '
'both compiled by MPI compilers, they may cause error or '
'random results in DMRG-NEVPT calculation.')
nevpt_scratch = os.path.abspath(nevptsolver.scratchDirectory)
dmrg_scratch = os.path.abspath(mc.fcisolver.scratchDirectory)
# Integrals are not given by the kwarg nevpt_integral
if nevpt_integral_file is None:
nevpt_integral_file = os.path.join(nevpt_scratch,
'nevpt_perturb_integral')
write_chk(mc, root, nevpt_integral_file)
conf = dmrgci.writeDMRGConfFile(
nevptsolver,
nelecas,
False,
with_2pdm=False,
extraline=['fullrestart', 'nevpt_state_num %d' % root])
with open(conf, 'r') as f:
block_conf = f.readlines()
block_conf = [l for l in block_conf if 'prefix' not in l]
block_conf = ''.join(block_conf)
with h5py.File(nevpt_integral_file, 'a') as fh5:
if 'dmrg.conf' in fh5:
del (fh5['dmrg.conf'])
fh5['dmrg.conf'] = block_conf
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, 'Block Input conf')
logger.debug1(nevptsolver, block_conf)
t0 = (time.clock(), time.time())
# function nevpt_integral_mpi is called in this cmd
cmd = ' '.join(
(nevptsolver.mpiprefix,
os.path.realpath(os.path.join(__file__, '..',
'nevpt_mpi.py')), nevpt_integral_file,
nevptsolver.executable, dmrg_scratch, nevpt_scratch))
logger.debug(nevptsolver, 'DMRG_COMPRESS_NEVPT cmd %s', cmd)
try:
output = subprocess.check_call(cmd, shell=True)
except subprocess.CalledProcessError as err:
logger.error(nevptsolver, cmd)
raise err
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(
nevptsolver,
open(os.path.join(nevpt_scratch, '0', 'dmrg.out')).read())
perturb_file = os.path.join(nevpt_scratch, '0', 'Perturbation_%d' % root)
fh5 = h5py.File(perturb_file, 'r')
Vi_e = fh5['Vi/energy'][()]
Vr_e = fh5['Vr/energy'][()]
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)
return perturb_file
def DMRG_COMPRESS_NEVPT(mc,
maxM=500,
root=0,
nevptsolver=None,
tol=1e-7,
nevpt_integral=None):
if nevpt_integral:
mol = chkfile.load_mol(nevpt_integral)
fh5 = h5py.File(nevpt_integral, 'r')
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()
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
nevpt_integral_file = 'nevpt_perturb_integral'
write_chk(mc, root, nevpt_integral_file)
if nevptsolver is None:
nevptsolver = default_nevpt_schedule(mol, maxM, tol)
nevptsolver.__dict__.update(mc.fcisolver.__dict__)
nevptsolver.wfnsym = wfnsym
nevptsolver.block_extra_keyword = mc.fcisolver.block_extra_keyword
nevptsolver.nroots = nroots
nevptsolver.executable = settings.BLOCKEXE_COMPRESS_NEVPT
conf = dmrgci.writeDMRGConfFile(
nevptsolver,
nelecas,
False,
with_2pdm=False,
extraline=['fullrestart', 'nevpt_state_num %d' % root])
with open(conf, 'r') as f:
block_conf = f.readlines()
block_conf = [l for l in block_conf if 'prefix' not in l]
block_conf = '\n'.join(block_conf)
with h5py.File(nevpt_integral_file) as fh5:
if 'dmrg.conf' in fh5:
del (fh5['dmrg.conf'])
fh5['dmrg.conf'] = block_conf
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, 'Block Input conf')
logger.debug1(nevptsolver, block_conf)
t0 = (time.clock(), time.time())
cmd = ' '.join(
(nevptsolver.mpiprefix,
os.path.realpath(os.path.join(__file__, '..', 'nevpt_mpi.py')),
nevpt_integral_file, nevptsolver.executable,
mc.fcisolver.scratchDirectory, nevptsolver.scratchDirectory))
logger.debug(nevptsolver, 'DMRG_COMPRESS_NEVPT cmd %s', cmd)
try:
output = subprocess.check_call(cmd, shell=True)
except subprocess.CalledProcessError as err:
logger.error(nevptsolver, cmd)
raise err
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(
nevptsolver,
open(os.path.join(nevptsolver.scratchDirectory,
'0/dmrg.out')).read())
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)
def DMRG_COMPRESS_NEVPT(mc, maxM=500, root=0, nevptsolver=None, tol=1e-7):
if (isinstance(mc, str)):
mol = chkfile.load_mol(mc)
fh5 = h5py.File(mc, 'r')
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 = 'nevpt_perturb_integral'
write_chk(mc, root, mc_chk)
if nevptsolver is None:
nevptsolver = default_nevpt_schedule(mol,maxM, tol)
nevptsolver.wfnsym = wfnsym
nevptsolver.block_extra_keyword = mc.fcisolver.block_extra_keyword
nevptsolver.nroots = nroots
from pyscf.dmrgscf import settings
nevptsolver.executable = settings.BLOCKEXE_COMPRESS_NEVPT
scratch = nevptsolver.scratchDirectory
nevptsolver.scratchDirectory = ''
dmrgci.writeDMRGConfFile(nevptsolver, nelecas, False, with_2pdm=False,
extraline=['fullrestart','nevpt_state_num %d'%root])
nevptsolver.scratchDirectory = scratch
if nevptsolver.verbose >= logger.DEBUG1:
inFile = os.path.join(nevptsolver.runtimeDir, nevptsolver.configFile)
logger.debug1(nevptsolver, 'Block Input conf')
logger.debug1(nevptsolver, open(inFile, 'r').read())
t0 = (time.clock(), time.time())
cmd = ' '.join((nevptsolver.mpiprefix,
'%s/nevpt_mpi.py' % os.path.dirname(os.path.realpath(__file__)),
mc_chk,
nevptsolver.executable,
nevptsolver.configFile,
nevptsolver.outputFile,
nevptsolver.scratchDirectory))
logger.debug(nevptsolver, 'DMRG_COMPRESS_NEVPT cmd %s', cmd)
try:
output = subprocess.check_call(cmd, shell=True)
except subprocess.CalledProcessError as err:
logger.error(nevptsolver, cmd)
raise err
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, open(os.path.join(nevptsolver.scratchDirectory, '0/dmrg.out')).read())
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)
def DMRG_COMPRESS_NEVPT(mc, maxM=500, root=0, nevptsolver=None, tol=1e-7,
nevpt_integral=None):
if isinstance(nevpt_integral, str) and h5py.is_hdf5(nevpt_integral):
nevpt_integral_file = os.path.abspath(nevpt_integral)
mol = chkfile.load_mol(nevpt_integral_file)
fh5 = h5py.File(nevpt_integral_file, 'r')
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()
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
nevpt_integral_file = None
if nevptsolver is None:
nevptsolver = default_nevpt_schedule(mc.fcisolver, maxM, tol)
#nevptsolver.__dict__.update(mc.fcisolver.__dict__)
nevptsolver.wfnsym = wfnsym
nevptsolver.block_extra_keyword = mc.fcisolver.block_extra_keyword
nevptsolver.nroots = nroots
nevptsolver.executable = settings.BLOCKEXE_COMPRESS_NEVPT
if nevptsolver.executable == getattr(mc.fcisolver, 'executable', None):
logger.warn(mc, 'DMRG executable file for nevptsolver %s is the same '
'to the executable file for DMRG solver %s. If they are '
'both compiled by MPI compilers, they may cause error or '
'random results in DMRG-NEVPT calculation.')
nevpt_scratch = os.path.abspath(nevptsolver.scratchDirectory)
dmrg_scratch = os.path.abspath(mc.fcisolver.scratchDirectory)
# Integrals are not given by the kwarg nevpt_integral
if nevpt_integral_file is None:
nevpt_integral_file = os.path.join(nevpt_scratch, 'nevpt_perturb_integral')
write_chk(mc, root, nevpt_integral_file)
conf = dmrgci.writeDMRGConfFile(nevptsolver, nelecas, False, with_2pdm=False,
extraline=['fullrestart','nevpt_state_num %d'%root])
with open(conf, 'r') as f:
block_conf = f.readlines()
block_conf = [l for l in block_conf if 'prefix' not in l]
block_conf = ''.join(block_conf)
with h5py.File(nevpt_integral_file) as fh5:
if 'dmrg.conf' in fh5:
del(fh5['dmrg.conf'])
fh5['dmrg.conf'] = block_conf
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, 'Block Input conf')
logger.debug1(nevptsolver, block_conf)
t0 = (time.clock(), time.time())
# function nevpt_integral_mpi is called in this cmd
cmd = ' '.join((nevptsolver.mpiprefix,
os.path.realpath(os.path.join(__file__, '..', 'nevpt_mpi.py')),
nevpt_integral_file,
nevptsolver.executable,
dmrg_scratch, nevpt_scratch))
logger.debug(nevptsolver, 'DMRG_COMPRESS_NEVPT cmd %s', cmd)
try:
output = subprocess.check_call(cmd, shell=True)
except subprocess.CalledProcessError as err:
logger.error(nevptsolver, cmd)
raise err
if nevptsolver.verbose >= logger.DEBUG1:
logger.debug1(nevptsolver, open(os.path.join(nevpt_scratch, '0', 'dmrg.out')).read())
perturb_file = os.path.join(nevpt_scratch, '0', 'Perturbation_%d'%root)
fh5 = h5py.File(perturb_file, '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)
return perturb_file
