def writeDMRGConfFile(DMRGCI,
nelec,
Restart,
maxIter=None,
with_2pdm=True,
extraline=[]):
confFile = os.path.join(DMRGCI.runtimeDir, DMRGCI.configFile)
f = open(confFile, 'w')
if isinstance(nelec, (int, numpy.integer)):
nelecb = (nelec - DMRGCI.spin) // 2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
f.write('nelec %i\n' % (neleca + nelecb))
f.write('spin %i\n' % (neleca - nelecb))
if DMRGCI.groupname is not None:
if isinstance(DMRGCI.wfnsym, str):
wfnsym = dmrg_sym.irrep_name2id(DMRGCI.groupname, DMRGCI.wfnsym)
else:
gpname = dmrg_sym.d2h_subgroup(DMRGCI.groupname)
assert (DMRGCI.wfnsym in dmrg_sym.IRREP_MAP[gpname])
wfnsym = DMRGCI.wfnsym
f.write('irrep %i\n' % wfnsym)
if (not Restart):
#f.write('schedule\n')
#f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, 1e-5, 10.0))
#f.write('1 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, 1e-5, 1e-4))
#f.write('10 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, 1e-6, 1e-5))
#f.write('16 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol/10.0, 0e-6))
#f.write('end\n')
schedule = make_schedule(DMRGCI.scheduleSweeps, DMRGCI.scheduleMaxMs,
DMRGCI.scheduleTols, DMRGCI.scheduleNoises,
DMRGCI.twodot_to_onedot)
f.write('%s\n' % schedule)
else:
f.write('schedule\n')
#if approx == True :
# f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol*10.0, 0e-6))
#else :
# f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol, 0e-6))
f.write('0 %6i %8.4e %8.4e \n' %
(DMRGCI.maxM, DMRGCI.tol / 10, 0e-6))
f.write('end\n')
f.write('fullrestart\n')
f.write('onedot \n')
if DMRGCI.groupname is not None:
f.write('sym %s\n' % dmrg_sym.d2h_subgroup(DMRGCI.groupname).lower())
f.write('orbitals %s\n' % DMRGCI.integralFile)
if maxIter is None:
maxIter = DMRGCI.maxIter
f.write('maxiter %i\n' % maxIter)
f.write('sweep_tol %8.4e\n' % DMRGCI.tol)
f.write('outputlevel %s\n' % DMRGCI.outputlevel)
f.write('hf_occ %s\n' % DMRGCI.hf_occ)
if (with_2pdm and DMRGCI.twopdm):
f.write('twopdm\n')
if (DMRGCI.nonspinAdapted):
f.write('nonspinAdapted\n')
if (DMRGCI.scratchDirectory):
f.write('prefix %s\n' % DMRGCI.scratchDirectory)
if (DMRGCI.nroots != 1):
f.write('nroots %d\n' % DMRGCI.nroots)
if (DMRGCI.weights == []):
DMRGCI.weights = [1.0 / DMRGCI.nroots] * DMRGCI.nroots
f.write('weights ')
for weight in DMRGCI.weights:
f.write('%f ' % weight)
f.write('\n')
block_extra_keyword = DMRGCI.extraline + DMRGCI.block_extra_keyword + extraline
if block_version(DMRGCI.executable).startswith('1.1'):
for line in block_extra_keyword:
if not ('num_thrds' in line or 'memory' in line):
f.write('%s\n' % line)
else:
if DMRGCI.memory is not None:
f.write('memory, %i, g\n' % (DMRGCI.memory))
if DMRGCI.num_thrds > 1:
f.write('num_thrds %d\n' % DMRGCI.num_thrds)
for line in block_extra_keyword:
f.write('%s\n' % line)
f.close()
#no reorder
#f.write('noreorder\n')
return confFile
def writeDMRGConfFile(DMRGCI, nelec, Restart,
maxIter=None, with_2pdm=True, extraline=[]):
version = block_version(DMRGCI.executable)
confFile = os.path.join(DMRGCI.runtimeDir, DMRGCI.configFile)
f = open(confFile, 'w')
if 'Block 1.1' not in version and DMRGCI.memory is not None:
f.write('memory, %i, g\n'%(DMRGCI.memory))
if isinstance(nelec, (int, numpy.integer)):
nelecb = (nelec-DMRGCI.spin) // 2
neleca = nelec - nelecb
else :
neleca, nelecb = nelec
f.write('nelec %i\n'%(neleca+nelecb))
f.write('spin %i\n' %(neleca-nelecb))
if DMRGCI.groupname is not None:
if isinstance(DMRGCI.wfnsym, str):
wfnsym = dmrg_sym.irrep_name2id(DMRGCI.groupname, DMRGCI.wfnsym)
else:
gpname = dmrg_sym.d2h_subgroup(DMRGCI.groupname)
assert(DMRGCI.wfnsym in dmrg_sym.IRREP_MAP[gpname])
wfnsym = DMRGCI.wfnsym
f.write('irrep %i\n' % wfnsym)
if (not Restart):
#f.write('schedule\n')
#f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, 1e-5, 10.0))
#f.write('1 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, 1e-5, 1e-4))
#f.write('10 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, 1e-6, 1e-5))
#f.write('16 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol/10.0, 0e-6))
#f.write('end\n')
schedule = make_schedule(DMRGCI.scheduleSweeps,
DMRGCI.scheduleMaxMs,
DMRGCI.scheduleTols,
DMRGCI.scheduleNoises,
DMRGCI.twodot_to_onedot)
f.write('%s\n' % schedule)
else :
f.write('schedule\n')
#if approx == True :
# f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol*10.0, 0e-6))
#else :
# f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol, 0e-6))
f.write('0 %6i %8.4e %8.4e \n' %(DMRGCI.maxM, DMRGCI.tol/10, 0e-6))
f.write('end\n')
f.write('fullrestart\n')
f.write('onedot \n')
if DMRGCI.groupname is not None:
f.write('sym %s\n' % dmrg_sym.d2h_subgroup(DMRGCI.groupname).lower())
f.write('orbitals %s\n' % os.path.join(DMRGCI.runtimeDir,
DMRGCI.integralFile))
if maxIter is None:
maxIter = DMRGCI.maxIter
f.write('maxiter %i\n'%maxIter)
f.write('sweep_tol %8.4e\n'%DMRGCI.tol)
f.write('outputlevel %s\n'%DMRGCI.outputlevel)
f.write('hf_occ integral\n')
if(with_2pdm and DMRGCI.twopdm):
f.write('twopdm\n')
if(DMRGCI.nonspinAdapted):
f.write('nonspinAdapted\n')
if(DMRGCI.scratchDirectory):
f.write('prefix %s\n'%DMRGCI.scratchDirectory)
if (DMRGCI.nroots !=1):
f.write('nroots %d\n'%DMRGCI.nroots)
if (DMRGCI.weights==[]):
DMRGCI.weights= [1.0/DMRGCI.nroots]* DMRGCI.nroots
f.write('weights ')
for weight in DMRGCI.weights:
f.write('%f '%weight)
f.write('\n')
if 'Block 1.1' not in version:
f.write('num_thrds %d\n'%DMRGCI.num_thrds)
for line in DMRGCI.extraline:
if not ('Block 1.1' in version and
('num_thrds' in line or 'memory' in line)):
f.write('%s\n'%line)
for line in DMRGCI.block_extra_keyword:
if not ('Block 1.1' in version and
('num_thrds' in line or 'memory' in line)):
f.write('%s\n'%line)
for line in extraline:
if not ('Block 1.1' in version and
('num_thrds' in line or 'memory' in line)):
f.write('%s\n'%line)
f.close()