def gen_properties(
cryinp,
natoms,
kpath,
denom,
projs,
get_ef=1,
nprint=0,
title='blank',
above=5,
below=8,
kresfactor=20,
eres=200,
npoly=25,
):
""" User-friendly properties input generator, for bandstructure and DOS.
TODO: negative DOSS projections (onto atoms)
Factor "denom" out of kpath to make it integer.
projs = projections onto certain orbitals. See CRYSTAL manual "DOSS" and "NPROJ"
above = number of bands above Ef
below = number of bands below Ef
..res.. = resolution controls.
npoly = number of polynomials < 25 used for expanding DOS.
"""
inp = read_cryinp(cryinp)
shrink = inp['kdens']
epera = array(inp['effchg'])
# This may only make sense when the spin channels are equal.
filled = int(round(dot(array(natoms), epera))) / 2
newklines = [['NEWK']]
newklines.append([shrink, shrink * 2])
newklines.append([get_ef, nprint])
nline = len(kpath)
kres = kresfactor * nline
highest = filled + above
lowest = filled - below
outtofile = 1
printevals = 0
bandlines = [['BAND']]
bandlines.append([title])
bandlines.append(
[nline, denom, kres, lowest, highest, outtofile, printevals])
for si in range(len(kpath) - 1):
bandlines.append(kpath[si] + [' '] + kpath[si + 1])
bandlines.append(kpath[-1] + [' '] + kpath[0])
nproj = len(projs)
printopts = 0
doslines = [['DOSS']]
doslines.append(
[nproj, eres, lowest, highest, outtofile, npoly, printopts])
for pi in range(len(projs)):
doslines.append([len(projs[pi]), ' '] + projs[pi])
outlines = newklines + bandlines + newklines + doslines + [["END"]]
return lines2str(outlines)
def gen_properties(cryinp,natoms,kpath,denom,projs,
get_ef=1,nprint=0,title='blank',
above=5,below=8,
kresfactor=20,eres=200,
npoly=25,):
""" User-friendly properties input generator, for bandstructure and DOS.
TODO: negative DOSS projections (onto atoms)
Factor "denom" out of kpath to make it integer.
projs = projections onto certain orbitals. See CRYSTAL manual "DOSS" and "NPROJ"
above = number of bands above Ef
below = number of bands below Ef
..res.. = resolution controls.
npoly = number of polynomials < 25 used for expanding DOS.
"""
inp = read_cryinp(cryinp)
shrink = inp['kdens']
epera = array(inp['effchg'])
# This may only make sense when the spin channels are equal.
filled = int(round(dot(array(natoms),epera))) / 2
newklines = [['NEWK']]
newklines.append([shrink,shrink*2])
newklines.append([get_ef,nprint])
nline = len(kpath)
kres = kresfactor*nline
highest = filled + above
lowest = filled - below
outtofile = 1
printevals = 0
bandlines = [['BAND']]
bandlines.append([title])
bandlines.append([nline,denom,kres,lowest,highest,outtofile,printevals])
for si in range(len(kpath)-1):
bandlines.append(kpath[si]+[' ']+kpath[si+1])
bandlines.append(kpath[-1]+[' ']+kpath[0])
nproj = len(projs)
printopts = 0
doslines = [['DOSS']]
doslines.append([nproj,eres,lowest,highest,outtofile,npoly,printopts])
for pi in range(len(projs)):
doslines.append([len(projs[pi]),' ']+projs[pi])
outlines = newklines + bandlines + newklines + doslines + [["END"]]
return lines2str(outlines)
if "234" == line[0]:
spot = (li,3)
val = float(line[3])
break
for li in range(len(baselines)):
line = baselines[li]
if [] == line:
print "Didn't find hybrid spot."
break
else:
if "HYBRID" == line[0]:
hyb_spot = li+1
break
with open('base.d12','w') as outf:
outf.write(lines2str(baselines))
for hy in hyb_list:
for dx in dx_list:
dr = 'hy_%d_dx_%.2f'%(hy,dx)
baselines[spot[0]][spot[1]] = val+dx
baselines[hyb_spot][0] = hy
if not os.path.exists(dr):
os.makedirs(dr)
with open('{dr}/{dr}.d12'.format(dr=dr),'w') as outf:
outf.write(lines2str(baselines))
loc = '/'.join((os.getcwd(),dr))
pc = ['module load openmpi/1.4-gcc+ifort',
'cp {dr}.d12 INPUT'.format(dr=dr)]
fc = ['rm *.pe[0-9] *.pe[0-9][0-9]']
if "234" == line[0]:
spot = (li, 3)
val = float(line[3])
break
for li in range(len(baselines)):
line = baselines[li]
if [] == line:
print "Didn't find hybrid spot."
break
else:
if "HYBRID" == line[0]:
hyb_spot = li + 1
break
with open('base.d12', 'w') as outf:
outf.write(lines2str(baselines))
for hy in hyb_list:
for dx in dx_list:
dr = 'hy_%d_dx_%.2f' % (hy, dx)
baselines[spot[0]][spot[1]] = val + dx
baselines[hyb_spot][0] = hy
if not os.path.exists(dr):
os.makedirs(dr)
with open('{dr}/{dr}.d12'.format(dr=dr), 'w') as outf:
outf.write(lines2str(baselines))
loc = '/'.join((os.getcwd(), dr))
pc = [
'module load openmpi/1.4-gcc+ifort',
'cp {dr}.d12 INPUT'.format(dr=dr)
