def draw(diction, e_homo):
#for f_dic in FL_sMO_dic:
for f_dic in diction:
#print FL_qchem_outf[fid], "MO id and energy:"
#### change into sorted dictionary: but list of (key, value) tuples
l_dic=sorted(f_dic.items())
nkeys=len(l_dic)
#### obtain degeneracy in advance
Degen=1
ii=0
for pair in l_dic:
print pair
ii+=1
if ii==1:
tmp=pair[1]
d_moe=1
else:
if tmp==pair[1]:
d_moe+=1
else:
d_moe=1
tmp=pair[1]
if d_moe > Degen:
Degen=d_moe
#print FL_qchem_outf[fid], "degeneracy = ", Degen
#### initialize variables for each file drawing
tag_draw_beta="NO"
#### MO level ragne is classified by nfiles
i=0
degen_eline=1
#e_homo=float(FL_homo_ene[fid][0])
#### for H radical
if nkeys == 1:
y=[l_dic[0][1], l_dic[0][1]]
f_draw(1, x_3kinds[0], y, e_homo)
fid+=1
continue
temp_ene=TEMP_ENE
tag_last_draw="NO"
#if re.search("\*", v_ene): # in qchem outfile, 1st low number might be ******
#### When use dictionary, be needed to sort keys
for tup in l_dic:
i+=1
v_ene=tup[1]
if print_draw:
print v_ene
if temp_ene==TEMP_ENE: # for initial energy value, just save
temp_ene=v_ene
continue
#### draw the previous energy y
y=[temp_ene, temp_ene]
#### if energies are same, increase multi degeneracy
if temp_ene == v_ene:
degen_eline += 1
### if not last energy
if i != nkeys:
continue
### draw 3 plots if last ene and finish
else:
f_draw(degen_eline, Xrange_nf(nfile, fid, degen_eline,0), y, e_homo)
#print "finish drawing"
### if energies are different
else:
### draw 3 kind of plots with degeneracy for previous energies
if degen_eline > 4:
print "ERROR:: so many degeneracy in drawing"
exit(10)
#print "degen_eline = ", degen_eline
#print Xrange_nf(nfile, fid, degen_eline,0), y
f_draw(degen_eline, Xrange_nf(nfile, fid, degen_eline,0), y, e_homo)
# if last ene and no degenracy, plot additional energy
if i == nkeys:
y=[v_ene, v_ene]
f_draw(1, Xrange_nf(nfile, fid, 1,0), y, e_homo )
"""
#### Draw BETA level
if(temp_ene > v_ene):
print "Draw beta spin"
print "Beta is not drawing"
print temp_ene, v_ene
tag_draw_beta="YES"
e_homo=float(FL_homo_ene[fid][1])
x_3kinds=x_3kinds_b
"""
temp_ene=v_ene
degen_eline = 1
#### end of one energy value
#fid+=1
#### end of energy list
return
#### end of energy list
return
fid=0
for f_abMO_dic in FL_abMO_dic_list:
# draw for alpha
draw(f_abMO_dic[0], fid, FL_homo_ene[fid], 0)
if
draw(FL_sMO_dic, FL_homo_ene[0][0], fid)
#### draw MPL link line
if nfile == 2:
i=0
x=Xrange_nf(2, 0, 1, 0)
x2=x[1]
x=Xrange_nf(2, 1, 1, 0)
x3=x[0]
xl_link=[x2, x3]
for pair in MO_link_hl_ene:
f_draw_link(xl_link, pair)
i+=1
elif nfile == 3:
i=0
x=Xrange_nf(3, 0, 1, 0)
x2=x[1]
x=Xrange_nf(3, 1, 1, 0)
x3=x[0]
def ab_draw(nfile, fid, beta_tag, ab_tag, diction, e_homo):
"""
type ab_draw(int, int, int, int, hash(int, float), float)
sub function:
"""
#### change into sorted dictionary: but list of (key, value) tuples
print "func: ab_draw ", e_homo
l_dic = sorted(diction.items())
nkeys = len(l_dic)
#### obtain degeneracy in advance
Degen = 1
ii = 0
for pair in l_dic:
print pair
ii += 1
if ii == 1:
tmp = pair[1]
d_moe = 1
else:
if tmp == pair[1]:
d_moe += 1
else:
d_moe = 1
tmp = pair[1]
if d_moe > Degen:
Degen = d_moe
#print FL_qchem_outf[fid], "degeneracy = ", Degen
#### initialize variables for each file drawing
tag_draw_beta = "NO"
#### MO level ragne is classified by nfiles
i = 0
degen_eline = 1
#e_homo=float(FL_homo_ene[fid][0])
#### for H radical
if nkeys == 1:
y = [l_dic[0][1], l_dic[0][1]]
f_draw(1, x_3kinds[0], y, e_homo)
fid += 1
#continue
temp_ene = TEMP_ENE
tag_last_draw = "NO"
#if re.search("\*", v_ene): # in qchem outfile, 1st low number might be ******
#### When use dictionary, be needed to sort keys
for tup in l_dic:
i += 1
v_ene = tup[1]
if print_draw:
print v_ene
if temp_ene == TEMP_ENE: # for initial energy value, just save
temp_ene = v_ene
continue
#### draw the previous energy y
y = [temp_ene, temp_ene]
#### if energies are same, increase multi degeneracy
if temp_ene == v_ene:
degen_eline += 1
### if not last energy
if i != nkeys:
continue
### draw 3 plots if last ene and finish
else:
x_r = Xrange_nf(nfile, fid, beta_tag, ab_tag, degen_eline)
f_draw(degen_eline, x_r, y, e_homo)
#print "finish drawing"
### Draw if energies are different
else:
### draw 3 kind of plots with degeneracy for previous energies
if degen_eline > 4:
print "ERROR:: so many degeneracy in drawing"
exit(10)
#print "degen_eline = ", degen_eline
#print nfile, fid, beta_tag, ab_tag
x_r = Xrange_nf(nfile, fid, beta_tag, ab_tag, degen_eline)
#print "ab_tag: ", ab_tag, x_r
f_draw(degen_eline, x_r, y, e_homo)
# if last ene and no degenracy, plot additional energy
if i == nkeys:
y = [v_ene, v_ene]
#print nfile, fid, beta_tag, ab_tag
#print Xrange_nf(nfile, fid, beta_tag, ab_tag, 1)
x_r = Xrange_nf(nfile, fid, beta_tag, ab_tag, 1)
#print x_r
f_draw(1, x_r, y, e_homo)
temp_ene = v_ene
degen_eline = 1
#### end of one energy value
#### end of energy list
return 0
beta_tag = FL_beta_tag[fid]
if beta_tag == 0:
ab_draw(nfile, fid, beta_tag, 0, f_abMO_dic[0],
float(FL_homo_ene[fid][0]))
else: # 0 for alpha, 1 for beta
ab_draw(nfile, fid, beta_tag, 0, f_abMO_dic[0],
float(FL_homo_ene[fid][0]))
ab_draw(nfile, fid, beta_tag, 1, f_abMO_dic[1],
float(FL_homo_ene[fid][1]))
fid += 1
#### draw MPL link line
if Link_tag:
if nfile == 2:
i = 0
x = Xrange_nf(nfile, 0, 0, 0, 1)
x2 = x[1]
x = Xrange_nf(nfile, 1, 0, 0, 1)
x3 = x[0]
xl_link = [x2, x3]
for pair in MO_link_hl_ene:
f_draw_link(xl_link, pair)
i += 1
elif nfile == 3:
i = 0
x = Xrange_nf(nfile, 0, 0, 0, 1)
x2 = x[1]
x = Xrange_nf(nfile, 1, 0, 0, 1)
x3 = x[0]
x4 = x[1]
if print_draw:
print v_ene
if temp_ene==TEMP_ENE: # for initial energy value, just save
temp_ene=v_ene
continue
#### draw the previous energy y
y=[temp_ene, temp_ene]
#### if energies are same, increase multi degeneracy
if temp_ene == v_ene:
degen_eline += 1
### if not last energy
if i != nkeys:
continue
### draw 3 plots if last ene and finish
else:
f_draw(degen_eline, Xrange_nf(nfile, fid, degen_eline,0), y, e_homo)
#print "finish drawing"
### if energies are different
else:
### draw 3 kind of plots with degeneracy for previous energies
if degen_eline > 4:
print "ERROR:: so many degeneracy in drawing"
exit(10)
#print "degen_eline = ", degen_eline
#print Xrange_nf(nfile, fid, degen_eline,0), y
f_draw(degen_eline, Xrange_nf(nfile, fid, degen_eline,0), y, e_homo)
# if last ene and no degenracy, plot additional energy
if i == nkeys:
y=[v_ene, v_ene]
f_draw(1, Xrange_nf(nfile, fid, 1,0), y, e_homo )
#### Draw BETA level