def YOSHIDA(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "NOSE",
"Variable": "YOSHIDA",
"Success": True,
"Previous": self.__YOSHIDA,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__YOSHIDA = val
else:
errorMessage = "Nose YOSHIDA integrator order must be a positive integer."
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "NOSE",
"Variable": "YOSHIDA",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "NOSE",
"Variable": "YOSHIDA",
"Success": False,
"Previous": self.__YOSHIDA,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def BACKUP_COPIES(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "PRINT / RESTART",
"Variable": "BACKUP_COPIES",
"Success": True,
"Previous": self.__BACKUP_COPIES,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__BACKUP_COPIES = val
else:
errorMessage = "BACKUP_COPIES must be a positive integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "PRINT / RESTART",
"Variable": "BACKUP_COPIES",
"Success": False,
"Previous": self.__BACKUP_COPIES,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "PRINT / RESTART",
"Variable": "BACKUP_COPIES",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def MAX_ELEMENTS_PER_BLOCK(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DBCSR",
"Variable": "MAX_ELEMENTS_PER_BLOCK",
"Success": True,
"Previous": self.__MAX_ELEMENTS_PER_BLOCK,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__MAX_ELEMENTS_PER_BLOCK = val
else:
errorMessage = "MAX_ELEMENTS_PER_BLOCK must be a positive integer. You passed {}.".format(
val)
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DBCSR",
"Variable": "MAX_ELEMENTS_PER_BLOCK",
"Success": False,
"Previous": self.__COMM_THREAD_LOAD,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "DBCSR",
"Variable": "MAX_ELEMENTS_PER_BLOCK",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def MTS(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "NOSE",
"Variable": "MTS",
"Success": True,
"Previous": self.__MTS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__MTS = val
else:
errorMessage = (
"Nose number of multiple time steps (MTS) must be a positive integer."
)
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "NOSE",
"Variable": "MTS",
"Success": False,
"Previous": self.__MTS,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "NOSE",
"Variable": "MTS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def COMMON_ITERATION_LEVELS(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "PRINT / VELOCITIES",
"Variable": "COMMON_ITERATION_LEVELS",
"Success": True,
"Previous": self.__COMMON_ITERATION_LEVELS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__COMMON_ITERATION_LEVELS = val
else:
errorMessage = "COMMON_ITERATION_LEVELS must be a positive integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "PRINT / VELOCITIES",
"Variable": "COMMON_ITERATION_LEVELS",
"Success": False,
"Previous": self.__COMMON_ITERATION_LEVELS,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "PRINT / VELOCITIES",
"Variable": "COMMON_ITERATION_LEVELS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def SPLINE_FIND_COEFFS(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "EACH",
"Variable": "SPLINE_FIND_COEFFS",
"Success": True,
"Previous": self.__SPLINE_FIND_COEFFS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__SPLINE_FIND_COEFFS = val
else:
errorMessage = (
"SPLINE_FIND_COEFFS iteration level must be a positive integer."
)
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "EACH",
"Variable": "SPLINE_FIND_COEFFS",
"Success": False,
"Previous": self.__SHELL_OPT,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "EACH",
"Variable": "SPLINE_FIND_COEFFS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def XAS_SCF(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "EACH",
"Variable": "XAS_SCF",
"Success": True,
"Previous": self.__XAS_SCF,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__XAS_SCF = val
else:
errorMessage = "XAS_SCF iteration level must be a positive integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "EACH",
"Variable": "XAS_SCF",
"Success": False,
"Previous": self.__XAS_SCF,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "EACH",
"Variable": "XAS_SCF",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def NCOL_BLOCKS(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DBCSR",
"Variable": "NCOL_BLOCKS",
"Success": True,
"Previous": self.__NCOL_BLOCKS,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__NCOL_BLOCKS = val
else:
errorMessage = (
"NCOL_BLOCKS must be a positive integer. You passed {}.".
format(val))
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "DBCSR",
"Variable": "NCOL_BLOCKS",
"Success": False,
"Previous": self.__NCOL_BLOCKS,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "DBCSR",
"Variable": "NCOL_BLOCKS",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def STEP_START_VAL(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "GEO_OPT",
"Variable": "STEP_START_VAL",
"Success": True,
"Previous": self.__STEP_START_VAL,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
})
self.__STEP_START_VAL = val
else:
errorMessage = "STEP_START_VAL must be a positive integer."
self.__changeLog.append({
"Date": datetime.datetime.now(),
"Module": "GEO_OPT",
"Variable": "STEP_START_VAL",
"Success": False,
"Previous": self.__STEP_START_VAL,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
})
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "GEO_OPT",
"Variable": "STEP_START_VAL",
"ErrorMessage": errorMessage,
"Location": self.__location,
})
def _validate_md(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "MD iteration level must be a positive integer."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "EACH",
"Variable": "MD",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_spline_find_coeffs(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "SPLINE_FIND_COEFFS iteration level must be a positive integer."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "EACH",
"Variable": "SPLINE_FIND_COEFFS",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_mts(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "Nose MTS must be a positive number."
self.__errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "NOSE",
"Variable": "YOSHIDA",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_COMMON_ITERATION_LEVELS(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "COMMON_ITERATION_LEVELS level must be a positive integer."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "PRINT / RESTART",
"Variable": "COMMON_ITERATION_LEVELS",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_steps(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "MD STEPS must be an integer."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "MD",
"Variable": "STEPS",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_BACKUP_COPIES(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "BACKUP_COPIES must be a positive integer."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "PRINT / RESTART",
"Variable": "BACKUP_COPIES",
"ErrorMessage": errorMessage,
})
raise TypeError
def _validate_a_scale(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system). must be a positive integer."
self.__errorLog.append(
{
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "GLE",
"Variable": "A_SCALE",
"ErrorMessage": errorMessage,
}
)
raise TypeError
def _validate_MAX_ITER(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "GEO_OPT MAX_ITER must be an integer."
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "GEO_OPT",
"Variable": "MAX_ITER",
"ErrorMessage": errorMessage,
})
raise TypeError
return val
def _validate_STRIDE(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = "STRIDE level must be a positive integer."
errorLog.append(
{
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE",
"Variable": "STRIDE",
"ErrorMessage": errorMessage,
}
)
raise TypeError
def _validate_ndim(val):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = (
"GLE NDIM {Integer} Size of the gle matrix must be a positive number."
)
self.__errorLog.append(
{
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "GLE",
"Variable": "NDIM",
"ErrorMessage": errorMessage,
}
)
raise TypeError
def _validate_STEP_START_VAL(val, errorLog=[]):
if utilities.is_positive_integer(val) or (val is None):
return val
else:
errorMessage = (
"The starting step value for the GEO_OPT module must be an integer."
)
errorLog.append({
"Date": datetime.datetime.now(),
"Type": "init",
"Module": "GEO_OPT",
"Variable": "STEP_START_VAL",
"ErrorMessage": errorMessage,
})
raise TypeError
return val
def STRIDE(self, val):
if utilities.is_positive_integer(val):
self.__changeLog.append(
{
"Date": datetime.datetime.now(),
"Module": "FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE",
"Variable": "STRIDE",
"Success": True,
"Previous": self.__STRIDE,
"New": val,
"ErrorMessage": None,
"Location": self.__location,
}
)
self.__STRIDE = val
else:
errorMessage = "COMMON_ITERATION_LEVELS must be a positive integer."
self.__changeLog.append(
{
"Date": datetime.datetime.now(),
"Module": "FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE",
"Variable": "STRIDE",
"Success": False,
"Previous": self.__STRIDE,
"New": val,
"ErrorMessage": errorMessage,
"Location": self.__location,
}
)
self.__errorLog.append(
{
"Date": datetime.datetime.now(),
"Type": "Setter",
"Module": "FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE",
"Variable": "STRIDE",
"ErrorMessage": errorMessage,
"Location": self.__location,
}
)