def highlevel_mep(ctc, itc, keyHL_sp, software, dtesHL, dhighlvl, points):
# key for dhighlvl
keyHL_path = "%s.%s.path" % (ctc, itc)
# initialize dictE
dictE = {}
# folder for calculation and file name
TMP = PN.TMPHLi % PN.struckey(ctc, itc)
# template and function for calculation
tes = dtesHL.get(software, {}).get(ctc, None)
spc_fnc = get_spc_fnc(software)
# extra-arguments for spc_fnc
clean = False # do not delete files
bhess = False # do not calculate hessian (no needed actually)
eargs = (tes, TMP, clean)
# rst file
rstfile = PN.get_rst(ctc, itc)
tpath2, tcommon2, drst = ff.read_rst(rstfile)
if drst == {}:
yield None, keyHL_path, (None, None), None, "emptyrst"
return
ch, mtp, atonums, masses, mu = tcommon2
symbols = fncs.atonums2symbols(atonums)
# define points
allpoints = sorted_points(drst, hess=False)
for point in points:
if point.startswith("auto"):
auto, nbw, nfw = point.split("_")
points = auto_points(drst, allpoints, int(nbw), int(nfw))
break
# loop in points
for point_i in points:
# name for files
mname = "%s.%s.%s" % (ctc, itc, point_i)
# get label
label_i, s_i = find_label_in_rst(point_i, drst)
# tuple for identify
tuple_ID = (s_i, label_i)
# not in drst?
if label_i is None:
yield point_i, keyHL_path, tuple_ID, None, "noinrst"
# already calculated
elif label_i in dhighlvl.get(keyHL_path, {}).keys():
yield point_i, keyHL_path, tuple_ID, dhighlvl[keyHL_path][
label_i], "already"
# HL-calculation
else:
if s_i == 0.0:
Ehl_sp = dhighlvl.get(keyHL_sp, None)
if Ehl_sp is not None:
yield point_i, keyHL_path, tuple_ID, Ehl_sp, "saddlefromsp"
continue
# get xcc from rst
xms = drst[label_i][2]
xcc = fncs.ms2cc_x(xms, masses, mu)
# calculation
try:
out_spc = spc_fnc(xcc, symbols, bhess, mname, eargs)
yield point_i, keyHL_path, tuple_ID, out_spc[4], "calculated"
except:
yield point_i, keyHL_path, tuple_ID, None, "fail"
def calc_mep(itarget, gtsTS, pathvars, tsoftware, TMP):
# data in name
ctc, itc = PN.name2data(itarget)
# Low-Level
if pathvars._dlevel is None:
tcommon, drst, pathvars = obtain_mep(itarget, gtsTS, pathvars,
tsoftware, TMP)
fncs.print_string(PS.smep_table(drst, pathvars._eref), 4)
# Dual-Level
else:
rstfile = PN.get_rst(ctc, itc)
xyzfile = PN.get_rstxyz(ctc, itc)
software, tes = tsoftware
fncs.print_string(PS.smep_init(itarget,software,pathvars._paral,pathvars.tuple_first(),\
pathvars.tuple_sdbw(),pathvars.tuple_sdfw()),4)
fncs.print_string(PS.smep_ff(TMP, PN.DIR4, PN.DIR5, rstfile, xyzfile),
4)
# read rst
tpath, tcommon, drst = ff.read_rst(rstfile)
fncs.print_string(PS.smep_rst(rstfile, drst), 4)
fncs.print_string("Applying Dual-Level...", 4)
print("")
dlevel_xy = [(find_label_in_rst(x, drst)[0], y)
for x, y in pathvars._dlevel.items()]
dlevel_xy = [(x, y) for x, y in dlevel_xy if x is not None]
# Print points (sorted by s value)
dummy = [(drst[xx][0], idx) for idx, (xx, yy) in enumerate(dlevel_xy)]
dummy.sort()
for s_i, idx_i in dummy:
xx_i, yy_i = dlevel_xy[idx_i]
fncs.print_string(
"%+8.4f bohr (%-6s) --> %.7f hartree" % (s_i, xx_i, yy_i), 13)
print("")
# interpolation
drst, points, xx, yyll, yyhl = ispe.ispe(tcommon,
drst,
dlevel_xy,
tension=0.0)
tdleveldata = (points, xx, yyll, yyhl)
# table new values
fncs.print_string(
PS.smep_tableDLEVEL(drst, tdleveldata, pathvars._eref), 4)
return tcommon, drst, pathvars
def deal_with_path(target, dlevel, software, ltemp, dctc, pathvars, dtes,
dchem, dhighlvl, dimasses):
dof = PN.get_dof(dlevel)
plotfile = PN.get_plf(dlevel)
# gts file for this TS
ctc, itc = PN.name2data(target)
gtsTS = dctc[ctc].gtsfile(itc)
# rotational symmetry
moleculeTS = Molecule()
moleculeTS.set_from_gts(gtsTS)
symmetry = str(moleculeTS._pgroup), int(moleculeTS._rotsigma)
# temporal folder
TMP = PN.TMPi % (target)
# if exists,remove content (unless keeptmp is activated)
# (to avoid reading old files from different levels of calculation)
if os.path.exists(TMP) and not pathvars._keeptmp:
shutil.rmtree(TMP, ignore_errors=True)
# split target
ctc, itc = PN.name2data(target)
# name of rst file
rstfile = PN.get_rst(ctc, itc)
# tuple software
tes = dtes.get(software, {}).get(ctc, None)
tsoftw = (software, tes)
# internal coordinates
if itc in dctc[ctc]._dics.keys(): ics = dctc[ctc]._dics[itc]
elif "*" in dctc[ctc]._dics.keys(): ics = dctc[ctc]._dics["*"]
else: ics = None
if itc in dctc[ctc]._dicsbw.keys(): icsbw = dctc[ctc]._dicsbw[itc]
elif "*" in dctc[ctc]._dicsbw.keys(): icsbw = dctc[ctc]._dicsbw["*"]
else: icsbw = None
if itc in dctc[ctc]._dicsfw.keys(): icsfw = dctc[ctc]._dicsfw[itc]
elif "*" in dctc[ctc]._dicsfw.keys(): icsfw = dctc[ctc]._dicsfw["*"]
else: icsfw = None
# path variables
pathvars.set_ics(ics, icsbw, icsfw) # before setup3!!
pathvars.apply_specific(itc)
pathvars.setup1()
pathvars.setup2()
pathvars.setup3()
# Set Eref (from reaction)
pathvars.set_eref_from_reaction(target, dchem, dof)
# Quantum reaction coordinate qrc
pathvars.prepare_qrc(dchem, dctc, dimasses)
# frequency scaling factor
pathvars._freqscal = float(dctc[ctc]._fscal)
# if dlevel --> no convergence and dlevel data
if dlevel:
exception = Exc.NoDLEVELdata(Exception)
pathvars._scterr = None
keydhl = "%s.%s.path" % (ctc, itc)
if keydhl not in dhighlvl.keys():
# maybe only TS
keydhl = "%s.%s" % (dctc[ctc]._root, itc)
if keydhl in dhighlvl.keys():
dictE = {0.0: dhighlvl[keydhl]}
else:
global WARNINGS
WARNINGS.append("No high-level data for %s" % target)
raise exception
else:
dictE = dhighlvl[keydhl]
pathvars._dlevel = dictE
# LOGGER
pof = PN.get_pof(dlevel, "path", target)
sys.stdout = Logger(pof, "w", True)
sys.stdout.writeinfile(PS.init_txt())
#string
fncs.print_string(PS.smep_title(target, pathvars, pof), 2)
# Was previously converged???
ffloat = "%.3f"
drstconv = RW.read_rstconv()
if target in drstconv.keys() and not dlevel and os.path.exists(rstfile):
lowtemp, useics, scterr, converged = drstconv[target]
b0 = (converged == "yes")
b1 = (pathvars._useics == useics)
b2 = (ffloat % pathvars._scterr == ffloat % scterr)
b3 = (ffloat % min(ltemp) == ffloat % lowtemp)
if b0 and b1 and b2 and b3:
pathvars._scterr = None
fncs.print_string("THIS PATH IS STORED AS CONVERGED!\n", 4)
tpath, tcommon, drst = ff.read_rst(rstfile)
lbw, lfw, sbw, sfw, V0bw, V0fw = sd.rstlimits(drst)
pathvars._sbw = sbw
pathvars._sfw = sfw
del drst
#----------------#
# calculate path #
#----------------#
# 1. Only MEP
if not pathvars._beyondmep:
common, drst, pathvars = calc_mep(target, gtsTS, pathvars, tsoftw, TMP)
dcoefs = {}
del drst
# raise error
raise Exc.OnlyMEP(Exception)
# 2. MEP expanded till SCT convergence
elif pathvars.sct_convergence():
dcoefs, converged = get_path_sctconv(target, gtsTS, pathvars, tsoftw,
ltemp, TMP, symmetry, plotfile)
# save convergence in file!
drstconv = RW.read_rstconv()
if converged:
drstconv[target] = (min(ltemp), pathvars._useics, pathvars._scterr,
"yes")
else:
drstconv[target] = (min(ltemp), pathvars._useics, pathvars._scterr,
"no")
RW.write_rstconv(drstconv)
# 3. Coefs with the current MEP extension
else:
tcommon, drst, pathvars = calc_mep(target, gtsTS, pathvars, tsoftw,
TMP)
dcoefs, pathvars, palpha, pomega = calc_coefs(target, tcommon, drst,
pathvars, ltemp,
symmetry, plotfile)
del drst
# print summary with the coefficients
fncs.print_string(PS.spath_allcoefs(ltemp, dcoefs), 3)
# return data
return dcoefs, pathvars
def obtain_mep(target, gtsTS, pathvars, tsoftware, TMP):
ctc, itc = PN.name2data(target)
# create folder now and not in the parallel process
if not os.path.exists(TMP):
try:
os.mkdir(TMP)
except:
pass
# Files
rstfile = PN.get_rst(ctc, itc)
xyzfile = PN.get_rstxyz(ctc, itc)
# print
software, tes = tsoftware
fncs.print_string(PS.smep_init(target,software,pathvars._paral,pathvars.tuple_first(),\
pathvars.tuple_sdbw(),pathvars.tuple_sdfw()),4)
fncs.print_string(PS.smep_ff(TMP, PN.DIR4, PN.DIR5, rstfile, xyzfile), 4)
# read rst
try:
tpath2, tcommon2, drst = ff.read_rst(rstfile)
except:
exception = Exc.RstReadProblem(Exception)
exception._var = rstfile
raise exception
fncs.print_string(PS.smep_rst(rstfile, drst), 4)
# correct MEP direction?
if TSLABEL in drst.keys():
ii_s, ii_V, ii_x, ii_g, ii_F, ii_v0, ii_v1, ii_t = drst[TSLABEL]
ii_ic, ii_sign = pathvars._fwdir
if not intl.ics_correctdir(ii_x, ii_v0, ii_ic, ii_sign, tcommon2[3],
tcommon2[4]):
fncs.print_string(
"'fwdir' variable differs from MEP direction in rst file!", 4)
fncs.print_string("* modifying rst internal dictionary...", 8)
new_drst = {}
for key in drst.keys():
ii_s, ii_V, ii_x, ii_g, ii_F, ii_v0, ii_v1, ii_t = drst[key]
ii_s = -ii_s
if ii_v0 is not None: ii_v0 = [-ii for ii in ii_v0]
if ii_v1 is not None: ii_v1 = [-ii for ii in ii_v1]
if "bw" in key: newkey = key.replace("bw", "fw")
else: newkey = key.replace("fw", "bw")
new_drst[newkey] = (ii_s, ii_V, ii_x, ii_g, ii_F, ii_v0, ii_v1,
ii_t)
drst = new_drst
del new_drst
fncs.print_string("* rewriting rst file...", 8)
ff.write_rst(rstfile, tpath2, tcommon2, drst)
# Extension of MEP in rst is bigger
if drst != {}:
lbw, lfw, sbw, sfw, V0bw, V0fw = sd.rstlimits(drst)
pathvars._sbw = min(pathvars._sbw, sbw)
pathvars._sfw = max(pathvars._sfw, sfw)
# Read gts
ts = Molecule()
ts.set_from_gts(gtsTS)
# scaling of frequencies
ts.setvar(fscal=pathvars._freqscal)
# apply iso mod
if pathvars._masses is not None: ts.mod_masses(pathvars._masses)
# setup
ts.setup(mu=pathvars._mu)
ts.ana_freqs(case="cc")
fncs.print_string(PS.smep_ts(ts), 4)
tcommon = (ts._ch, ts._mtp, ts._atnums, ts._masses, ts._mu)
compare_tpath(pathvars.tuple_rst(), tpath2, rstfile)
compare_tcommon(tcommon, tcommon2, rstfile)
# data for single-point calculation
frozen = RW.read_frozen(gtsTS + ".frozen")
oniom_layers = (list(pathvars._oniomh), list(pathvars._oniomm),
list(pathvars._onioml))
spc_args = (tes, TMP, False, frozen, oniom_layers)
spc_fnc = get_spc_fnc(software)
#------------#
# First step #
#------------#
print("")
fncs.print_string("Performing first step of MEP...", 4)
print("")
inputvars = (ts._xcc,ts._gcc,ts._Fcc,ts._symbols,ts._masses,pathvars.tuple_first(),\
spc_fnc,spc_args,drst,pathvars._paral)
(xms, gms, Fms), (v0, v1), (xms_bw, xms_fw) = sd.mep_first(*inputvars)
s1bw = -float(pathvars._ds)
s1fw = +float(pathvars._ds)
# oniom layers?
oniom_ok = pathvars.isONIOMok(ts._natoms, software)
layers = pathvars.get_layers()
fncs.print_string(PS.smep_oniom(layers, ts._natoms, software), 8)
if not oniom_ok: raise Exc.WrongONIOMlayers(Exception)
# Print MEP info
fncs.print_string(PS.smep_first(ts._symbols, ts._xms, v0, v1, layers), 8)
# write rst file
if TSLABEL not in drst.keys():
drst[TSLABEL] = (0.0, ts._V0, xms, gms, Fms, v0, v1, None)
ff.write_rst_head(rstfile, pathvars.tuple_rst(), tcommon)
ff.write_rst_add(rstfile, TSLABEL, drst[TSLABEL])
#------------#
# The MEP #
#------------#
print("")
fncs.print_string("Calculating MEP...", 4)
print("")
fncs.print_string(
"* REMEMBER: data of each step will be saved at %s" % rstfile, 7)
fncs.print_string(" a summary will be printed when finished", 7)
# preparation
xcc_bw = fncs.ms2cc_x(xms_bw, ts._masses, pathvars._mu)
xcc_fw = fncs.ms2cc_x(xms_fw, ts._masses, pathvars._mu)
args_bw = ((xcc_bw,s1bw,ts._symbols,ts._masses,pathvars.tuple_sdbw(),\
spc_fnc,spc_args,drst,ts._Fms,"bw%i") , rstfile,drst)
args_fw = ((xcc_fw,s1fw,ts._symbols,ts._masses,pathvars.tuple_sdfw(),\
spc_fnc,spc_args,drst,ts._Fms,"fw%i") , rstfile,drst)
# execution
if pathvars._paral:
import multiprocessing
pool = multiprocessing.Pool()
out = [
pool.apply_async(onesidemep, args=args)
for args in [args_bw, args_fw]
]
drstbw, pointsbw, convbw = out[0].get()
drstfw, pointsfw, convfw = out[1].get()
del out
# clean up pool
pool.close()
pool.join()
else:
drstbw, pointsbw, convbw = onesidemep(*args_bw)
drstfw, pointsfw, convfw = onesidemep(*args_fw)
# update drst
fncs.print_string("* FINISHED!", 7)
print("")
drst.update(drstbw)
drst.update(drstfw)
points = [TSLABEL] + pointsbw + pointsfw
# empty variables
del drstbw, pointsbw
del drstfw, pointsfw
# Rewrite rst
fncs.print_string("* (re)writing file: %s (sorted version)" % rstfile, 7)
ff.write_rst(rstfile, pathvars.tuple_rst(), tcommon, drst)
print("")
## restrict drst to points
#if restrict: drst = {point:drst[point] for point in points}
# Get limits of rst
lbw, lfw, sbw, sfw, V0bw, V0fw = sd.rstlimits(drst)
convbw, l1bw, l2bw = convbw
convfw, l1fw, l2fw = convfw
if l1bw + l1fw != "":
fncs.print_string("* MEP convergence criteria (epse and epsg):", 7)
print("")
if l1bw != "": fncs.print_string("%s" % l1bw, 9)
if l2bw != "": fncs.print_string("%s" % l2bw, 9)
if l1fw != "": fncs.print_string("%s" % l1fw, 9)
if l2fw != "": fncs.print_string("%s" % l2fw, 9)
print("")
if convbw:
pathvars.converged_in_bw(sbw)
fncs.print_string("CRITERIA FULFILLED in backward dir.!", 9)
fncs.print_string("path stopped at sbw = %+8.4f bohr" % sbw, 9)
print("")
if convfw:
pathvars.converged_in_fw(sfw)
fncs.print_string("CRITERIA FULFILLED in forward dir.!", 9)
fncs.print_string("path stopped at sfw = %+8.4f bohr" % sfw, 9)
print("")
# write molden file
fncs.print_string("* writing file: %s" % xyzfile, 7)
ff.rst2xyz(rstfile, xyzfile, onlyhess=True)
print("")
# reference energy
if pathvars._eref is None: pathvars._eref = V0bw
# return data
return tcommon, drst, pathvars