def TRACE_MAX(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'GLOBAL',
'Variable': 'TRACE_MAX',
'Success': True,
'Previous': self.__TRACE_MAX,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__TRACE_MAX = val
else:
errorMessage = "TRACE_MAX must be an integer"
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'GLOBAL',
'Variable': 'TRACE_MAX',
'Success': False,
'Previous': self.__TRACE_MAX,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'GLOBAL',
'Variable': 'TRACE_MAX',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def NS_MAX(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT/POISSON/EWALD',
'Variable': 'NS_MAX',
'Success': True,
'Previous': self.__NS_MAX,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__NS_MAX = val
else:
errorMessage = "NS_MAX must be aN integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT/POISSON/EWALD',
'Variable': 'NS_MAX',
'Success': False,
'Previous': self.__NS_MAX,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DFT/POISSON/EWALD',
'Variable': 'NS_MAX',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def MAO(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'SUBSYS.KIND',
'Variable': 'MAO',
'Success': True,
'Previous': self.__MAO,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__MAO = val
else:
errorMessage = "MAO must be aN integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'SUBSYS.KIND',
'Variable': 'MAO',
'Success': False,
'Previous': self.__MAO,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'subsys.kind',
'Variable': 'MAO',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def CHARGE(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT',
'Variable': 'CHARGE',
'Success': True,
'Previous': self.__CHARGE,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__CHARGE = val
else:
errorMessage = "CHARGE must be aN integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT',
'Variable': 'CHARGE',
'Success': False,
'Previous': self.__CHARGE,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DFT',
'Variable': 'CHARGE',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def MAX_SCF(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'SCF.OUTER_SCF',
'Variable': 'MAX_SCF',
'Success': True,
'Previous': self.__MAX_SCF,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__MAX_SCF = val
else:
errorMessage = "MAX_SCF must be a positive integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'SCF.OUTER_SCF',
'Variable': 'MAX_SCF',
'Success': False,
'Previous': self.__MAX_SCF,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'SCF.OUTER_SCF',
'Variable': 'MAX_SCF',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def LMAX_DFTB(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'SUBSYS.KIND',
'Variable': 'LMAX_DFTB',
'Success': True,
'Previous': self.__LMAX_DFTB,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__LMAX_DFTB = val
else:
errorMessage = "LMAX_DFTB must be aN integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'SUBSYS.KIND',
'Variable': 'LMAX_DFTB',
'Success': False,
'Previous': self.__LMAX_DFTB,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'SUBSYS.KIND',
'Variable': 'LMAX_DFTB',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def D3_EXCLUDE_KIND(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT.XC.VDW_POT.PAIR_POT',
'Variable': 'D3_EXCLUDE_KIND',
'Success': True,
'Previous': self.__D3_EXCLUDE_KIND,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__D3_EXCLUDE_KIND = val
else:
errorMessage = "D3_EXCLUDE_KIND must be aN integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT.XC.VDW_POT.PAIR_POT',
'Variable': 'D3_EXCLUDE_KIND',
'Success': False,
'Previous': self.__D3_EXCLUDE_KIND,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DFT.XC.VDW_POT.PAIR_POT',
'Variable': 'D3_EXCLUDE_KIND',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def SEED(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'FORCE_EVAL.SUBSYS',
'Variable': 'SEED',
'Success': True,
'Previous': self.__SEED,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__SEED = val
else:
errorMessage = "SEED must be an integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'FORCE_EVAL.SUBSYS',
'Variable': 'SEED',
'Success': False,
'Previous': self.__SEED,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DFT',
'Variable': 'SEED',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def MULTIPLICITY(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT',
'Variable': 'MULTIPLICITY',
'Success': True,
'Previous': self.__MULTIPLICITY,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__MULTIPLICITY = val
else:
errorMessage = "MULTIPLICITY must be an integer."
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DFT',
'Variable': 'MULTIPLICITY',
'Success': False,
'Previous': self.__MULTIPLICITY,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DFT',
'Variable': 'MULTIPLICITY',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def MM_STACK_SIZE(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DBCSR',
'Variable': 'MM_STACK_SIZE',
'Success': True,
'Previous': self.__MM_STACK_SIZE,
'New': val,
'ErrorMessage': None,
'Location': self.__location
})
self.__MM_STACK_SIZE = val
else:
errorMessage = "MM_STACK_SIZE must be an integer. You passed {}.".format(
val)
self.__changeLog.append({
'Date': datetime.datetime.now(),
'Module': 'DBCSR',
'Variable': 'MM_STACK_SIZE',
'Success': False,
'Previous': self.__MM_STACK_SIZE,
'New': val,
'ErrorMessage': errorMessage,
'Location': self.__location
})
self.__errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'Setter',
'Module': 'DBCSR',
'Variable': 'MM_STACK_SIZE',
'ErrorMessage': errorMessage,
'Location': self.__location
})
def _validate_NGRIDS(val,errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "NGRIDS must be an integer."
errorLog.append({'Date': datetime.datetime.now(), 'Type': 'init', 'Module': 'DFT.MGRID',
'Variable': 'NGRIDS', 'ErrorMessage': errorMessage})
raise TypeError
def _validate_N_HISTORY_VEC(val,errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "N_HISTORY_VEC must be AN integer."
errorLog.append({'Date':datetime.datetime.now(),'Type':'init','Module':'SCF OT',
'Variable':'N_HISTORY_VEC','ErrorMessage':errorMessage})
raise TypeError
def _validate_ELEC_CONF(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "ELEC_CONF must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'SUBSYS.KIND',
'Variable': 'ELEC_CONF',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_SEED(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "SEED must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'FORCE_EVAL.SUBSYS',
'Variable': 'SEED',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_O_SPLINE(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "O_SPLINE must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'DFT/POISSON/EWALD',
'Variable': 'O_SPLINE',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_MAX_SCF(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "MAX_SCF must be AN integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'SCF OUTER_SCF',
'Variable': 'MAX_SCF',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_D3_EXCLUDE_KIND(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "D3_EXCLUDE_KIND must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'XC/VDW_POTENTIAL/PAIR_POTENTIAL',
'Variable': 'D3_EXCLUDE_KIND',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_MULTIPLICITY(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "MULTIPLICITY must be an integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'DFT',
'Variable': 'MULTIPLICITY',
'ErrorMessage': errorMessage
})
raise TypeError
def _validate_NROW_BLOCK(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "NROW_BLOCK level must be AN integer."
errorLog.append({
'Date': datetime.datetime.now(),
'Type': 'init',
'Module': 'SCF',
'Variable': 'NROW_BLOCK',
'ErrorMessage': errorMessage
})
raise TypeError