def escoef(CrystalType, Ord):
if Ord == 3:
coef3, StrainMode, coef2 = essym.gen_strain_mode(CrystalType, Ord)
return (coef3, coef2, StrainMode)
elif Ord == 2:
coef2, StrainMode = essym.gen_strain_mode(CrystalType, Ord)
return coef2
def post(V0, Flag_Fig=1, Flag_Ord=3, EEnergy="EEnergy.txt", INPUT="INPUT"):
#StrainMode = read_strainmode(STRAINMODE)
(CrystalType, Ord, flag_se, StrainList) = get_post_param(INPUT)
E = read_e(EEnergy)
if flag_se == "e":
coef_e, StrainMode = essym.gen_strain_mode(CrystalType, Ord)
elif flag_se == "s":
pass
coef_fit = get_coef(StrainList / 100., E, V0, flag_se, Flag_Ord)
#print coef_fit
coef2 = coef_e.coef2
coef3 = coef_e.coef3
(C2, C3) = get_cij(coef_fit, coef2, coef3, flag_se)
if Flag_Fig == 1:
esfit.multiesplot(StrainList / 100., E, coef_fit, flag_se, Flag_Ord,
V0)
return (C2, C3)
def post(V0, Flag_Fig=1, Flag_Ord=3, EEnergy="EEnergy.txt", INPUT="INPUT"):
'''
Post function for elastic3rd using INPUT and Energy file
Parameters
----------
V0: float
The volumn of the crystal, only required for Flag_SE = "e"
Flag_Fig: 0 or 1
0 for don't show the fitting figures, 1 for show
Flg_Ord: int
2-9, the order of polyfit used in fitting
EEnergy: str
The name of the energy file which is generated by Elastic3rd
INPUT: str
The file contain the input parameters, used in Elastic3rd
Return
------
C2: np.ndarray
SOECs, solved by Least squares method
C3: np.ndarray
TOECs, if the number of coefficient equals to the number of independent equations, then solved by solving the equations
if the number of coefficient less than the number of independent equations, then solved by Least squares method
'''
#StrainMode = read_strainmode(STRAINMODE)
(CrystalType, Ord, flag_se, StrainList) = get_post_param(INPUT)
E = read_e(EEnergy)
if flag_se == "e":
coef_e, StrainMode = essym.gen_strain_mode(CrystalType, Ord)
elif flag_se == "s":
pass
coef_fit = get_coef(StrainList/100., E, V0, flag_se, Flag_Ord)
#print coef_fit
coef2 = coef_e.coef2
coef3 = coef_e.coef3
(C2, C3) = get_cij(coef_fit, coef2, coef3, flag_se)
if Flag_Fig == 1:
esfit.multiesplot(StrainList/100., E, coef_fit, flag_se, Flag_Ord, V0)
return (C2, C3)
print(
"####################Start test for symmetry module#########################"
)
print("*************Start of the test for symmetry script*************")
print("1. This is the test for a specific strain mode.")
# Generate the coefficients for a given strain mode and specific crystal type
CrystalType = 'c1'
Ord = 3
Strain = np.array([[1, 0, 0, 2, 2, 0]])
(Cijk, StrainModeCoef,
StrainMode) = essym.CoefForSingleMode(CrystalType, Ord, Strain)
print(StrainMode)
print("------End of test for a specific strain mode.------\n")
print("2. This is the test for a specific crystal symmetry.")
#Generate the coefficient for specific crystal type
CrystalType = 'c1'
Ord = 3
(StrainModeCoef, StrainMode) = essym.gen_strain_mode(CrystalType, Ord)
print(StrainMode)
print(StrainModeCoef.coef3)
print(StrainModeCoef.coef2)
print("------End of test for a given symmetry.------\n")
print("*************End of test for symmetry script*************")
#End of test for symmetry script
print(
"####################End test for symmetry module###########################"
)