LCPQ/EMSL_Basis_Set_Exchange_Local
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Remove L traitement

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This commit is contained in:
Thomas Applencourt 2015-03-12 09:49:06 +01:00
parent 0267d41e4f
commit b5471ae36d
2 changed files with 10 additions and 88 deletions
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5
EMSL_api.py
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@ -13,7 +13,6 @@ Usage:
EMSL_api.py get_basis_data --basis=<basis_name>
[--atom=<atom_name>...]
[--db_path=<db_path>]
[--with_l]
[(--save [--path=<path>])]
EMSL_api.py list_formats
EMSL_api.py create_db --db_path=<db_path>
@ -113,10 +112,10 @@ if __name__ == '__main__':
# \____/ \__,_|___/_|___/ \__,_|\__,_|\__\__,_|
if arguments["get_basis_data"]:
e = EMSL_local(db_path=db_path)
basis_name = arguments["--basis"]
basis_name = arguments["--basis"][0]
elts = arguments["--atom"]
l = e.get_basis(basis_name, elts, arguments["--with_l"])
l = e.get_basis(basis_name, elts)
str_ = "\n\n".join(l) + "\n"
if arguments["--save"]:

93
src/EMSL_local.py
View File

@ -102,29 +102,6 @@ class EMSL_local:
self.db_path = db_path
self.p = re.compile(ur'^(\w)\s+\d+\b')
def get_list_type(self, atom_basis):
"""
Return the begin and the end of all the type of orbital
input: atom_basis = [name, ]
output: [ [type, begin, end], ...]
"""
# Example
# [[u'S', 1, 5], [u'L', 5, 9], [u'L', 9, 12], [u'D', 16, 18]]"
l = []
for i, line in enumerate(atom_basis):
m = re.search(self.p, line)
if m:
l.append([m.group(1), i])
try:
l[-2].append(i)
except IndexError:
pass
l[-1].append(i + 1)
return l
def get_list_basis_available(self,
elts=[],
basis=[],
@ -248,7 +225,7 @@ class EMSL_local:
conn.close()
return data
def get_basis(self, basis_name, elts=None, with_l=False):
def get_basis(self, basis_name, elts=None):
"""
Return the data from the basis set
"""
@ -260,72 +237,18 @@ class EMSL_local:
conn = sqlite3.connect(self.db_path)
c = conn.cursor()
if elts:
cmd_ele = "AND " + " ".join(cond_sql_or("elt", elts))
else:
cmd_ele = ""
cmd_ele = " ".join(cond_sql_or("elt", elts)) if elts else "(1)"
c.execute('''SELECT DISTINCT data from output_tab
WHERE name="{basis_name}" COLLATE NOCASE
{cmd_ele}'''.format(basis_name=basis_name,
cmd_ele=cmd_ele))
WHERE name="{basis_name}"
AND {cmd_ele}'''.format(basis_name=basis_name,
cmd_ele=cmd_ele))
l_data_raw = c.fetchall()
# We need to take i[0] because fetchall return a tuple [(value),...]
l_data_raw = [i[0].strip() for i in c.fetchall()]
conn.close()
# |_| _. ._ _| | _ || | ||
# | | (_| | | (_| | (/_ |_
#
l_data = []
for data_raw in l_data_raw:
basis = data_raw[0].strip()
l_line_raw = basis.split("\n")
# l_line_raw[0] containt the name of the Atom
l_line = [l_line_raw[0]]
for symmetry, begin, end in self.get_list_type(l_line_raw):
if not(with_l) and symmetry in "L":
body_s = []
body_p = []
for i_l in l_line_raw[begin + 1:end]:
# one L => S & P
a = i_l.split()
common = "{:>3}".format(a[0])
common += "{:>15.7f}".format(float(a[1]))
tail_s = common + "{:>23.7f}".format(float(a[2]))
body_s.append(tail_s)
# Is only a whan only 3 elements, coef for p == coef
# for s
try:
tail_p = common + "{:>23.7f}".format(float(a[3]))
except IndexError:
tail_p = tail_s
finally:
body_p.append(tail_p)
l_line += [l_line_raw[begin].replace("L", "S")]
l_line += body_s
l_line += [l_line_raw[begin].replace("L", "P")]
l_line += body_p
else:
l_line += l_line_raw[begin:end]
l_data.append("\n".join(l_line))
return l_data
return l_data_raw
if __name__ == "__main__":