def default_nevpt_schedule(fcisolver, maxM=500, tol=1e-7):
nevptsolver = dmrgci.DMRGCI(fcisolver.mol, maxM, tol)
nevptsolver.stdout = fcisolver.stdout
nevptsolver.verbose = fcisolver.verbose
if isinstance(fcisolver, dmrgci.DMRGCI):
nevptsolver.memory = fcisolver.memory
nevptsolver.outputlevel = fcisolver.outputlevel
nevptsolver.executable = fcisolver.executable
nevptsolver.scratchDirectory = fcisolver.scratchDirectory
nevptsolver.mpiprefix = fcisolver.mpiprefix
nevptsolver.spin = fcisolver.spin
nevptsolver.groupname = fcisolver.groupname
nevptsolver.num_thrds = fcisolver.num_thrds
# runtimeDir is only used to generate the common part of the input
nevptsolver.runtimeDir = nevptsolver.scratchDirectory
if not os.path.exists(nevptsolver.scratchDirectory):
os.makedirs(nevptsolver.scratchDirectory)
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
return nevptsolver
def default_nevpt_schedule(mol, maxM=500, tol=1e-7):
nevptsolver = dmrgci.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
return nevptsolver
def default_nevpt_schedule(fcisolver, maxM=500, tol=1e-7):
nevptsolver = dmrgci.DMRGCI(fcisolver.mol, maxM, tol)
nevptsolver.stdout = fcisolver.stdout
nevptsolver.verbose = fcisolver.verbose
if isinstance(fcisolver, dmrgci.DMRGCI):
nevptsolver.memory = fcisolver.memory
nevptsolver.outputlevel = fcisolver.outputlevel
nevptsolver.executable = fcisolver.executable
nevptsolver.scratchDirectory = fcisolver.scratchDirectory
nevptsolver.mpiprefix = fcisolver.mpiprefix
nevptsolver.spin = fcisolver.spin
nevptsolver.groupname = fcisolver.groupname
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
return nevptsolver
'''
Block code for active space N-particle density matrices.
'''
b = 1.2
mol = gto.M(
verbose = 4,
atom = 'N 0 0 0; N 0 0 %f'%b,
basis = 'cc-pvdz',
symmetry = True,
)
m = scf.RHF(mol)
m.kernel()
mc = mcscf.CASSCF(m, 8, 8)
mc.fcisolver = dmrgci.DMRGCI(mol)
mc.kernel()
dm1 = mc.fcisolver.make_rdm1(0, mc.ncas, mc.nelecas)
dm2 = mc.fcisolver.make_rdm12(0, mc.ncas, mc.nelecas)[1]
dm3 = mc.fcisolver.make_rdm123(0, mc.ncas, mc.nelecas)[2]
#
# or computing DMs all together in one DMRG call
#
dm1, dm2 = mc.fcisolver.make_rdm12(0, mc.ncas, mc.nelecas)
dm1, dm2, dm3 = mc.fcisolver.make_rdm123(0, mc.ncas, mc.nelecas)
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 = dmrgci.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.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,
True,
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)