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(neleca, nelecb, Restart, DMRGCI, approx= False):
confFile = DMRGCI.configFile
#confFile = os.path.join(DMRGCI.scratchDirectory,DMRGCI.configFile)
f = open(confFile, 'w')
f.write('nelec %i\n'%(neleca+nelecb))
f.write('spin %i\n' %(neleca-nelecb))
if isinstance(DMRGCI.wfnsym, str):
wfnsym = dmrg_sym.irrep_name2id(DMRGCI.mol.groupname, DMRGCI.wfnsym)
else:
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)
f.write('%s\n' % schedule)
if (DMRGCI.twodot_to_onedot != 0):
f.write('twodot_to_onedot %i\n'%DMRGCI.twodot_to_onedot)
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.mol.symmetry:
if DMRGCI.groupname.lower() == 'dooh':
f.write('sym d2h\n' )
elif DMRGCI.groupname.lower() == 'cooh':
f.write('sym c2h\n' )
else:
f.write('sym %s\n' % DMRGCI.groupname.lower())
f.write('orbitals %s\n' % DMRGCI.integralFile)
#f.write('orbitals %s\n' % os.path.join(DMRGCI.scratchDirectory,
# DMRGCI.integralFile))
if approx == True :
f.write('maxiter %i\n'%DMRGCI.approx_maxIter)
else :
f.write('maxiter %i\n'%DMRGCI.maxIter)
f.write('sweep_tol %8.4e\n'%DMRGCI.tol)
f.write('outputlevel %s\n'%DMRGCI.outputlevel)
f.write('hf_occ integral\n')
if(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')
for line in DMRGCI.extraline:
f.write('%s\n'%line)
f.close()
def writeDMRGConfFile(neleca, nelecb, ncore, ncas, norbs, DMRGCI, maxM, perturber, memory, numthrds, reorder, extraline, root=0, approx= False, aaavsplit=1, aaavIter=0, name= "MRLCC"):
virtOrbs = range(norbs-ncore-ncas)
chunks = len(virtOrbs)/aaavsplit
virtRange = [virtOrbs[i:i+chunks] for i in xrange(0, len(virtOrbs), chunks)]
configFile = "response%s_aaav%d.conf"%(name, aaavIter)
if (perturber == "AAAC"):
configFile = "response%s_aaac.conf"%(name)
r = open("reorder_aaac.txt", 'w')
for i in range(ncas):
r.write("%d "%(reorder[i]+1+ncore))
for i in range(ncore):
r.write("%d "%(i+1))
r.close()
else:
r = open("reorder_aaav%d.txt"%(aaavIter), 'w')
for i in range(ncas):
r.write("%d "%(reorder[i]+1))
for i in range(len(virtRange[aaavIter])):
r.write("%d "%(i+1+ncas))
r.close()
f = open(configFile, 'w')
if (memory is not None):
f.write('memory, %i, g\n'%(memory))
ncoreE = 0
if (perturber == "AAAC"):
ncoreE = 2*ncore
f.write('nelec %i\n'%(neleca+nelecb+ncoreE))
f.write('spin %i\n' %(neleca-nelecb))
if isinstance(DMRGCI.wfnsym, str):
wfnsym = dmrg_sym.irrep_name2id(DMRGCI.mol.groupname, DMRGCI.wfnsym)
else:
wfnsym = DMRGCI.wfnsym
f.write('irrep %i\n' % wfnsym)
f.write('schedule\n')
if (maxM <= DMRGCI.maxM):
maxM = DMRGCI.maxM+1
iter = 0
for M in range(DMRGCI.maxM, maxM, 1000):
f.write('%6i %6i %8.4e %8.4e \n' %(iter*4, M, 1e-6, 1.0e-5))
iter += 1
f.write('%6i %6i %8.4e %8.4e \n' %(iter*4, maxM, 1e-6, 1.0e-5))
f.write('end\n')
f.write('twodot \n')
if DMRGCI.mol.symmetry:
if DMRGCI.groupname.lower() == 'dooh':
f.write('sym d2h\n' )
elif DMRGCI.groupname.lower() == 'coov':
f.write('sym c2v\n' )
else:
f.write('sym %s\n' % DMRGCI.groupname.lower())
integralFile = "FCIDUMP_aaav%d"%(aaavIter)
if (perturber == "AAAC"):
integralFile = "FCIDUMP_aaac"
f.write('orbitals %s\n' % integralFile)
f.write('maxiter %i\n'%(4*iter+4))
f.write('sweep_tol %8.4e\n'%DMRGCI.tol)
f.write('outputlevel %s\n'%DMRGCI.outputlevel)
f.write('hf_occ integral\n')
if(DMRGCI.scratchDirectory):
f.write('prefix %s\n'%DMRGCI.scratchDirectory)
f.write('num_thrds %d\n'%DMRGCI.num_thrds)
for line in extraline:
f.write('%s\n'%line)
f.write('occ %d\n'%(10000))
if (perturber == "AAAC") :
f.write("reorder reorder_aaac.txt\n")
f.write("responseaaac\n")
f.write("baseStates %d\n"%(root))
f.write("projectorStates %d\n"%(root))
f.write("targetState 12\n")
f.write("partialsweep %d\n"%(ncas))
f.write("open \n")
f.write("closed ")
for i in range(1,ncore+1):
f.write("%d "%(i))
f.write("\n")
else:
f.write("reorder reorder_aaav%d.txt\n"%(aaavIter))
f.write("responseaaav\n")
f.write("baseStates %d\n"%(root))
f.write("projectorStates %d\n"%(root))
f.write("targetState 12\n")
f.write("partialsweep %d\n"%(ncas))
f.write("open ")
for i in range( len(virtRange[aaavIter]) ):
f.write("%d "%(i+1+ncas))
f.write("\nclosed \n")
f.close()
def writeDMRGConfFile(neleca,
nelecb,
ncore,
ncas,
norbs,
DMRGCI,
maxM,
perturber,
memory,
numthrds,
reorder,
extraline,
root=0,
approx=False,
aaavsplit=1,
aaavIter=0,
name="MRLCC"):
virtOrbs = range(norbs - ncore - ncas)
chunks = len(virtOrbs) / aaavsplit
virtRange = [
virtOrbs[i:i + chunks] for i in xrange(0, len(virtOrbs), chunks)
]
configFile = "response%s_aaav%d.conf" % (name, aaavIter)
if (perturber == "AAAC"):
configFile = "response%s_aaac.conf" % (name)
r = open("reorder_aaac.txt", 'w')
for i in range(ncas):
r.write("%d " % (reorder[i] + 1 + ncore))
for i in range(ncore):
r.write("%d " % (i + 1))
r.close()
else:
r = open("reorder_aaav%d.txt" % (aaavIter), 'w')
for i in range(ncas):
r.write("%d " % (reorder[i] + 1))
for i in range(len(virtRange[aaavIter])):
r.write("%d " % (i + 1 + ncas))
r.close()
f = open(configFile, 'w')
if (memory is not None):
f.write('memory, %i, g\n' % (memory))
ncoreE = 0
if (perturber == "AAAC"):
ncoreE = 2 * ncore
f.write('nelec %i\n' % (neleca + nelecb + ncoreE))
f.write('spin %i\n' % (neleca - nelecb))
if isinstance(DMRGCI.wfnsym, str):
wfnsym = dmrg_sym.irrep_name2id(DMRGCI.mol.groupname, DMRGCI.wfnsym)
else:
wfnsym = DMRGCI.wfnsym
f.write('irrep %i\n' % wfnsym)
f.write('schedule\n')
if (maxM <= DMRGCI.maxM):
maxM = DMRGCI.maxM + 1
iter = 0
for M in range(DMRGCI.maxM, maxM, 1000):
f.write('%6i %6i %8.4e %8.4e \n' % (iter * 4, M, 1e-6, 1.0e-5))
iter += 1
f.write('%6i %6i %8.4e %8.4e \n' % (iter * 4, maxM, 1e-6, 1.0e-5))
f.write('end\n')
f.write('twodot \n')
if DMRGCI.mol.symmetry:
if DMRGCI.groupname.lower() == 'dooh':
f.write('sym d2h\n')
elif DMRGCI.groupname.lower() == 'coov':
f.write('sym c2v\n')
else:
f.write('sym %s\n' % DMRGCI.groupname.lower())
integralFile = "FCIDUMP_aaav%d" % (aaavIter)
if (perturber == "AAAC"):
integralFile = "FCIDUMP_aaac"
f.write('orbitals %s\n' % integralFile)
f.write('maxiter %i\n' % (4 * iter + 4))
f.write('sweep_tol %8.4e\n' % DMRGCI.tol)
f.write('outputlevel %s\n' % DMRGCI.outputlevel)
f.write('hf_occ integral\n')
if (DMRGCI.scratchDirectory):
f.write('prefix %s\n' % DMRGCI.scratchDirectory)
f.write('num_thrds %d\n' % DMRGCI.num_thrds)
for line in extraline:
f.write('%s\n' % line)
f.write('occ %d\n' % (10000))
if (perturber == "AAAC"):
f.write("reorder reorder_aaac.txt\n")
f.write("responseaaac\n")
f.write("baseStates %d\n" % (root))
f.write("projectorStates %d\n" % (root))
f.write("targetState 12\n")
f.write("partialsweep %d\n" % (ncas))
f.write("open \n")
f.write("closed ")
for i in range(1, ncore + 1):
f.write("%d " % (i))
f.write("\n")
else:
f.write("reorder reorder_aaav%d.txt\n" % (aaavIter))
f.write("responseaaav\n")
f.write("baseStates %d\n" % (root))
f.write("projectorStates %d\n" % (root))
f.write("targetState 12\n")
f.write("partialsweep %d\n" % (ncas))
f.write("open ")
for i in range(len(virtRange[aaavIter])):
f.write("%d " % (i + 1 + ncas))
f.write("\nclosed \n")
f.close()
def writeSHCIConfFile(SHCI, nelec, Restart):
confFile = os.path.join(SHCI.runtimeDir, SHCI.configFile)
f = open(confFile, 'w')
# Reference determinant section
f.write('nocc %i\n' % (nelec[0] + nelec[1]))
if SHCI.__class__.__name__ == 'FakeCISolver':
for i in range(nelec[0]):
f.write('%i ' % (2 * i))
for i in range(nelec[1]):
f.write('%i ' % (2 * i + 1))
else:
if SHCI.initialStates is not None:
for i in range(len(SHCI.initialStates)):
for j in SHCI.initialStates[i]:
f.write('%i ' % (j))
if (i != len(SHCI.initialStates) - 1):
f.write('\n')
elif SHCI.irrep_nelec is None:
for i in range(int(nelec[0])):
f.write('%i ' % (2 * i))
for i in range(int(nelec[1])):
f.write('%i ' % (2 * i + 1))
else:
from pyscf import symm
from pyscf.dmrgscf import dmrg_sym
from pyscf.symm.basis import DOOH_IRREP_ID_TABLE
if SHCI.groupname is not None and SHCI.orbsym is not []:
orbsym = dmrg_sym.convert_orbsym(SHCI.groupname, SHCI.orbsym)
else:
orbsym = [1] * norb
done = []
for k, v in SHCI.irrep_nelec.items():
irrep, nalpha, nbeta = [dmrg_sym.irrep_name2id(SHCI.groupname, k)],\
v[0], v[1]
for i in range(len(orbsym)): #loop over alpha electrons
if (orbsym[i] == irrep[0] and nalpha != 0
and i * 2 not in done):
done.append(i * 2)
f.write('%i ' % (i * 2))
nalpha -= 1
if (orbsym[i] == irrep[0] and nbeta != 0
and i * 2 + 1 not in done):
done.append(i * 2 + 1)
f.write('%i ' % (i * 2 + 1))
nbeta -= 1
if (nalpha != 0):
print("number of irreps %s in active space = %d" %
(k, v[0] - nalpha))
print("number of irreps %s alpha electrons = %d" %
(k, v[0]))
exit(1)
if (nbeta != 0):
print("number of irreps %s in active space = %d" %
(k, v[1] - nbeta))
print("number of irreps %s beta electrons = %d" %
(k, v[1]))
exit(1)
f.write('\nend\n')
f.write('nroots %r\n' % SHCI.nroots)
# Variational Keyword Section
if (not Restart):
schedStr = make_sched(SHCI)
f.write(schedStr)
else:
f.write('schedule\n')
f.write('%d %g\n' % (0, SHCI.sweep_epsilon[-1]))
f.write('end\n')
f.write('davidsonTol %g\n' % SHCI.davidsonTol)
f.write('dE %g\n' % SHCI.dE)
if (SHCI.DoRDM):
f.write('DoRDM\n')
# Perturbative Keyword Section
if (SHCI.stochastic == False):
f.write('deterministic \n')
else:
f.write('nPTiter %d\n' % SHCI.nPTiter)
f.write('epsilon2 %g\n' % SHCI.epsilon2)
f.write('epsilon2Large %g\n' % SHCI.epsilon2Large)
f.write('targetError %g\n' % SHCI.targetError)
f.write('sampleN %i\n' % SHCI.sampleN)
# Miscellaneous Keywords
f.write('noio \n')
if (SHCI.prefix != ""):
if not os.path.exists(SHCI.prefix):
os.makedirs(SHCI.prefix)
f.write('prefix %s\n' % (SHCI.prefix))
# Sets maxiter to 6 more than the last iter in sweep_iter[] if restarted.
if (not Restart):
f.write('maxiter %i\n' % (SHCI.sweep_iter[-1] + 6))
else:
f.write('maxiter 6\n')
f.write('fullrestart\n')
f.write('\n') # SHCI requires that there is an extra line.
f.write('%s\n' % (SHCI.extraline))
f.close()
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)):
neleca = nelec//2 + nelec%2
nelecb = nelec - neleca
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:
import pyscf.symm
if DMRGCI.groupname.lower() == 'dooh':
gpname = 'D2h'
elif DMRGCI.groupname.lower() == 'coov':
gpname = 'C2v'
else:
gpname = pyscf.symm.std_symb(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:
if DMRGCI.groupname.lower() == 'dooh':
f.write('sym d2h\n' )
elif DMRGCI.groupname.lower() == 'coov':
f.write('sym c2v\n' )
else:
f.write('sym %s\n' % 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')
for line in DMRGCI.block_extra_keyword:
f.write('%s\n'%line)
for line in extraline:
f.write('%s\n'%line)
f.close()
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()
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)):
neleca = nelec // 2 + nelec % 2
nelecb = nelec - neleca
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:
import pyscf.symm
if DMRGCI.groupname.lower() == 'dooh':
gpname = 'D2h'
elif DMRGCI.groupname.lower() == 'coov':
gpname = 'C2v'
else:
gpname = pyscf.symm.std_symb(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:
if DMRGCI.groupname.lower() == 'dooh':
f.write('sym d2h\n')
elif DMRGCI.groupname.lower() == 'coov':
f.write('sym c2v\n')
else:
f.write('sym %s\n' % 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')
for line in DMRGCI.block_extra_keyword:
f.write('%s\n' % line)
for line in extraline:
f.write('%s\n' % line)
f.close()
