mirror of
https://gitlab.com/scemama/resultsFile.git
synced 2024-12-22 12:23:38 +01:00
Add normf in gamessFile
This commit is contained in:
parent
c37c5a441c
commit
202a426062
@ -44,7 +44,7 @@ gamessFile_defined_vars = [ "date", "version", "machine", "memory", "disk",\
|
|||||||
"closed_mos", "active_mos", "virtual_mos", \
|
"closed_mos", "active_mos", "virtual_mos", \
|
||||||
"determinants_mo_type", "det_coefficients", \
|
"determinants_mo_type", "det_coefficients", \
|
||||||
"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
|
"csf_mo_type", "csf_coefficients", "symmetries", "occ_num", \
|
||||||
"csf", "num_states", "two_e_int_ao_filename", "pseudo",
|
"csf", "num_states", "two_e_int_ao_filename", "pseudo", "normf", \
|
||||||
"one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
|
"one_e_int_ao_filename", "atom_to_ao_range", "gradient_energy" ]
|
||||||
|
|
||||||
class gamessFile(resultsFile.resultsFileX):
|
class gamessFile(resultsFile.resultsFileX):
|
||||||
@ -63,6 +63,25 @@ class gamessFile(resultsFile.resultsFileX):
|
|||||||
exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals())
|
exec(get_data('charge',"CHARGE OF MOLECULE", '4:5',"float"), locals())
|
||||||
exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals())
|
exec(get_data('nuclear_energy',"THE NUCLEAR REPULSION ENERGY", '5:6',"float"), locals())
|
||||||
|
|
||||||
|
def get_normf(self):
|
||||||
|
try:
|
||||||
|
getattr(self,'_normf')
|
||||||
|
except AttributeError:
|
||||||
|
self._normf = None
|
||||||
|
|
||||||
|
if self._normf is None:
|
||||||
|
self._normf=0
|
||||||
|
try:
|
||||||
|
self.find_string("RUN TITLE")
|
||||||
|
self.find_next_string("NORMF = ")
|
||||||
|
pos = self._pos
|
||||||
|
self._normf = int(self.text[pos].split("=")[1].split()[0])
|
||||||
|
except IndexError:
|
||||||
|
pass
|
||||||
|
return self._normf
|
||||||
|
|
||||||
|
normf = property (get_normf, None)
|
||||||
|
|
||||||
def get_multiplicity(self):
|
def get_multiplicity(self):
|
||||||
if self._multiplicity is None:
|
if self._multiplicity is None:
|
||||||
try:
|
try:
|
||||||
|
Loading…
Reference in New Issue
Block a user