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 O_SPLINE(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DFT/POISSON/EWALD",
"Variable": "O_SPLINE",
"Success": True,
"Previous": self.__O_SPLINE,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__O_SPLINE = val
else:
errorMessage = "O_SPLINE must be aN integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DFT/POISSON/EWALD",
"Variable": "O_SPLINE",
"Success": False,
"Previous": self.__O_SPLINE,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "DFT/POISSON/EWALD",
"Variable": "O_SPLINE",
"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 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 NGRIDS(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DFT.MGRID",
"Variable": "NGRIDS",
"Success": True,
"Previous": self.__NGRIDS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__NGRIDS = val
else:
errorMessage = "NGRIDS must be aN integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DFT.MGRID",
"Variable": "NGRIDS",
"Success": False,
"Previous": self.__NGRIDS,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "DFT.MGRID",
"Variable": "NGRIDS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def NMOL(self, val):
if utilities.is_integer(val) or val is None:
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "MOLECULE",
"Variable": "NMOL",
"Success": True,
"Previous": self.__NMOL,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__NMOL = val
else:
errorMessage = "Invalid option for NMOL: {}. Should be an integer.".format(
val)
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "MOLECULE",
"Variable": "NMOL",
"Success": False,
"Previous": self.__NMOL,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "MOLECULE",
"Variable": "NMOL",
"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 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 SEED(self, val):
if utilities.is_integer(val) or val is None:
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "GLOBAL",
"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": "GLOBAL",
"Variable": "SEED",
"Success": False,
"Previous": self.__SEED,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "GLOBAL",
"Variable": "SEED",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def LEBEDEV_GRID(self, val):
if utilities.is_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "SUBSYS.KIND",
"Variable": "LEBEDEV_GRID",
"Success": True,
"Previous": self.__LEBEDEV_GRID,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__LEBEDEV_GRID = val
else:
errorMessage = "LEBEDEV_GRID must be aN integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "SUBSYS.KIND",
"Variable": "LEBEDEV_GRID",
"Success": False,
"Previous": self.__LEBEDEV_GRID,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "SUBSYS.KIND",
"Variable": "LEBEDEV_GRID",
"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 _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_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_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_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_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_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_NMOL(val, errorLog=[]):
if utilities.is_integer(val) or (val is None):
return val
else:
errorMessage = "Invalid option for NMOL: {}. Should be an integer".format(
val)
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "MOLECULE",
"Variable": "NMOL",
"ErrorMessage": errorMessage,
})
raise TypeError
