From f1b2c902e1b187d9a21dd4a59173d97c3e7ef641 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Fri, 15 Jan 2016 16:59:08 +0100 Subject: [PATCH] Beter anouar script --- scripts/qp_convert_qmcpack_from_ezfio.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/scripts/qp_convert_qmcpack_from_ezfio.py b/scripts/qp_convert_qmcpack_from_ezfio.py index 7443be68..9d194314 100755 --- a/scripts/qp_convert_qmcpack_from_ezfio.py +++ b/scripts/qp_convert_qmcpack_from_ezfio.py @@ -48,7 +48,7 @@ print "Atomic coord in Bohr" for i,t in enumerate(zip(l_label,l_charge,l_coord_str)): try : - l = (t[0],t[1]+zcore[i],t[1]) + l = (t[0],t[1]+zcore[i],t[2]) except NameError: l = t print " ".join(map(str,l)) @@ -193,11 +193,11 @@ if do_pseudo: l_str.append(l_dump) 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): 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): print " ",ii+1, ll