LCPQ/quantum_package
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Z are now Z effectif in block.

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This commit is contained in:
Thomas Applencourt 2016-02-26 14:17:05 +01:00
parent e5c668deef
commit fa2499bc4e
1 changed files with 5 additions and 10 deletions
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15
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
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@ -17,7 +17,7 @@ ezfio.set_file(ezfio_path)
do_pseudo = ezfio.get_pseudo_do_pseudo()
if do_pseudo:
print "do_pseudo True"
zcore = ezfio.get_pseudo_nucl_charge_remove()
print "The charge of nucl will be decreasced for taking into acount the pseudo potentiel"
else:
print "do_pseudo False"
@ -68,11 +68,7 @@ print "nucl_num", len(l_label)
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[2])
except NameError:
l = t
print list_to_string(l)
print list_to_string(t)
#
# Call externet process to get the sysmetry
@ -305,8 +301,8 @@ if do_pseudo:
if l_dump:
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, int(zcore[i]), int(len(l_str) - 1))
str_ = "PARAMETERS FOR {0} ON ATOM {1} WITH ZCORE -1 AND LMAX {2} ARE"
print str_.format(a, i + 1, int(len(l_str) - 1))
for i, l in enumerate(l_str):
str_ = "FOR L= {0} COEFF N ZETA"
@ -314,8 +310,7 @@ if do_pseudo:
for ii, ll in enumerate(l):
print " ", ii + 1, ll
str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
print str_.format(sum(zcore))
str_ = "THE ECP RUN REMOVES -1 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS."
print "END_PSEUDO"
# _