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Beter anouar script

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This commit is contained in:
TApplencourt 2016-01-15 16:59:08 +01:00
parent 8d4555fb0c
commit f1b2c902e1
1 changed files with 3 additions and 3 deletions
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6
scripts/qp_convert_qmcpack_from_ezfio.py
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@ -48,7 +48,7 @@ print "Atomic coord in Bohr"
for i,t in enumerate(zip(l_label,l_charge,l_coord_str)): for i,t in enumerate(zip(l_label,l_charge,l_coord_str)):
try : try :
l = (t[0],t[1]+zcore[i],t[1]) l = (t[0],t[1]+zcore[i],t[2])
except NameError: except NameError:
l = t l = t
print " ".join(map(str,l)) print " ".join(map(str,l))
@ -193,11 +193,11 @@ if do_pseudo:
l_str.append(l_dump) l_str.append(l_dump)
str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE" str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE {2} AND LMAX {3} ARE"
print str_.format(a,i+1,zcore[i],len(l_str)) print str_.format(a,i+1,int(zcore[i]),int(len(l_str)-1))
for i, l in enumerate(l_str): for i, l in enumerate(l_str):
str_ = "FOR L= {0} COEFF N ZETA" str_ = "FOR L= {0} COEFF N ZETA"
print str_.format(len(l_str)-i-1) print str_.format(int(len(l_str)-i-1))
for ii, ll in enumerate(l): for ii, ll in enumerate(l):
print " ",ii+1, ll print " ",ii+1, ll