@author: eikegroen """ import datainput as di import solver as slv import saveoutput as so import numpy as np import inputtests as it DATALINES1 = it.reader('input_files/Schroedinger1.inp') START1 = it.getxmin(DATALINES1) STOP1 = it.getxmax(DATALINES1) N1 = it.getnumofpoints(DATALINES1)-1 X1 = np.linspace(START1, STOP1, N1+1) INTTYPE1 = it.interpolationtype(DATALINES1) #type of interpolation A1 = it.getA(DATALINES1) VX1 = np.asarray_chkfinite(it.getxvalues(DATALINES1), dtype=np.float64, order='C') VY1 = np.asarray_chkfinite(it.getyvalues(DATALINES1), dtype=np.float64, order='C') FVALUE1 = it.getfirsteigen(DATALINES1)-1 LVALUE1 = it.getlasteigen(DATALINES1)-1 NUMEV1 = LVALUE1-FVALUE1 AA1 = it.eigen(VX1, VY1, X1, INTTYPE1, FVALUE1, LVALUE1, A1, N1) EIVAL1 = AA1[0] so.saveeigenvaluestest(EIVAL1, FVALUE1, LVALUE1, 'testfiles/energietest1.dat') so.savepotentialtest(slv.potential(VX1, VY1, X1, INTTYPE1), X1, 'testfiles/potentialtest1.dat') def test_potential1(): """The funtion tests the potential """ refpot1 = di.readcalcpotential('reference_files/potential1.dat') pot1 = di.readcalcpotential('testfiles/potentialtest1.dat') assert np.all(pot1-refpot1 < 0.01) def test_energies1():
import datainput as di import solver as slv import saveoutput as so import numpy as np import inputtests as it DATALINES6 = it.reader('input_files/Schroedinger6.inp') START6 = it.getxmin(DATALINES6) STOP6 = it.getxmax(DATALINES6) N6 = it.getnumofpoints(DATALINES6) - 1 X6 = np.linspace(START6, STOP6, N6 + 1) INTTYPE6 = it.interpolationtype(DATALINES6) #type of interpolation A6 = it.getA(DATALINES6) VX6 = np.asarray_chkfinite(it.getxvalues(DATALINES6), dtype=np.float64, order='C') VY6 = np.asarray_chkfinite(it.getyvalues(DATALINES6), dtype=np.float64, order='C') FVALUE6 = it.getfirsteigen(DATALINES6) - 1 LVALUE6 = it.getlasteigen(DATALINES6) - 1 NUMEV6 = LVALUE6 - FVALUE6 AA6 = it.eigen(VX6, VY6, X6, INTTYPE6, FVALUE6, LVALUE6, A6, N6) EIVAL6 = AA6[0] so.saveeigenvaluestest(EIVAL6, FVALUE6, LVALUE6, 'testfiles/energietest6.dat') so.savepotentialtest(slv.potential(VX6, VY6, X6, INTTYPE6), X6, 'testfiles/potentialtest6.dat') def test_potential(): """The funtion tests the potential """
import datainput as di import solver as slv import saveoutput as so import numpy as np import inputtests as it DATALINES4 = it.reader('input_files/Schroedinger4.inp') START4 = it.getxmin(DATALINES4) STOP4 = it.getxmax(DATALINES4) N4 = it.getnumofpoints(DATALINES4) - 1 X4 = np.linspace(START4, STOP4, N4 + 1) INTTYPE4 = it.interpolationtype(DATALINES4) #type of interpolation A4 = it.getA(DATALINES4) VX4 = np.asarray_chkfinite(it.getxvalues(DATALINES4), dtype=np.float64, order='C') VY4 = np.asarray_chkfinite(it.getyvalues(DATALINES4), dtype=np.float64, order='C') FVALUE4 = it.getfirsteigen(DATALINES4) - 1 LVALUE4 = it.getlasteigen(DATALINES4) - 1 NUMEV4 = LVALUE4 - FVALUE4 AA4 = it.eigen(VX4, VY4, X4, INTTYPE4, FVALUE4, LVALUE4, A4, N4) EIVAL4 = AA4[0] so.saveeigenvaluestest(EIVAL4, FVALUE4, LVALUE4, 'testfiles/energietest4.dat') so.savepotentialtest(slv.potential(VX4, VY4, X4, INTTYPE4), X4, 'testfiles/potentialtest4.dat') def test_potential(): """The funtion tests the potential """
import datainput as di import solver as slv import saveoutput as so import numpy as np import inputtests as it DATALINES3 = it.reader('input_files/Schroedinger3.inp') START3 = it.getxmin(DATALINES3) STOP3 = it.getxmax(DATALINES3) N3 = it.getnumofpoints(DATALINES3) - 1 X3 = np.linspace(START3, STOP3, N3 + 1) INTTYPE3 = it.interpolationtype(DATALINES3) #type of interpolation A3 = it.getA(DATALINES3) VX3 = np.asarray_chkfinite(it.getxvalues(DATALINES3), dtype=np.float64, order='C') VY3 = np.asarray_chkfinite(it.getyvalues(DATALINES3), dtype=np.float64, order='C') FVALUE3 = it.getfirsteigen(DATALINES3) - 1 LVALUE3 = it.getlasteigen(DATALINES3) - 1 NUMEV3 = LVALUE3 - FVALUE3 AA3 = it.eigen(VX3, VY3, X3, INTTYPE3, FVALUE3, LVALUE3, A3, N3) EIVAL3 = AA3[0] so.saveeigenvaluestest(EIVAL3, FVALUE3, LVALUE3, 'testfiles/energietest3.dat') so.savepotentialtest(slv.potential(VX3, VY3, X3, INTTYPE3), X3, 'testfiles/potentialtest3.dat') def test_potential(): """The funtion tests the potential """