# NOTE the DMRG-NEVPT2 is expensive, it requires about 8 GB memory per processor # #from pyscf.dmrgscf import settings #settings.MPIPREFIX = 'srun' #settings.BLOCKSCRATCHDIR = '/scratch' from pyscf.dmrgscf.dmrgci import DMRGCI, DMRGSCF from pyscf.mrpt.nevpt2 import sc_nevpt # # Redirect output to another file # mol.build_(verbose=7, output = 'hs_dmrg.out') mf = scf.sfx2c1e(scf.RHF(mol)) mc = DMRGSCF(mf, norb, [nalpha,nbeta]) mc.chkfile = 'hs_mc.chk' mc.max_memory = 30000 mc.fcisolver.maxM = 1000 mc.fcisolver.tol = 1e-6 orbs = mc.sort_mo(caslst, coeff, base=0) mc.mc1step(orbs) # # CASCI-NEVPT2 # # If DMRG-CASSCF was finished without any problems (eg convergence, wall time # limits on cluster etc), one can simply continue with DMRG-NEVPT2 like # sc_nevpt(mc) #
m = scf.sfx2c1e(scf.RHF(mol)).run(conv_tol=1e-9, chkfile='hf_chk-%s'%b, level_shift=0.5)
#
# Note: stream operations are used here. This one line code is equivalent to
# the following serial statements.
#
#m = scf.sfx2c1e(scf.RHF(mol))
#m.conv_tol = 1e-9
#m.chkfile = 'hf_chk-%s'%b
#m.level_shift = 0.5
#m.kernel()
dm = m.make_rdm1()
m.level_shift = 0
m.scf(dm)
mc = DMRGSCF(m, 20, 28) # 20o, 28e
mc.fcisolver.maxM = 1000
mc.fcisolver.tol = 1e-6
mc.chkfile = 'mc_chk_18o-%s'%b
cas_occ = {'A1g':4, 'A1u':4,
'E1ux':2, 'E1uy':2, 'E1gx':2, 'E1gy':2,
'E2ux':1, 'E2uy':1, 'E2gx':1, 'E2gy':1}
mo = mc.sort_mo_by_irrep(cas_occ)
mc.kernel(mo)
#
# DMRG-NEVPT2
#
sc_nevpt(mc)