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(): """The function tests the energies """ refenergies1 = di.readcalceigenval('reference_files/energies1.dat') energies1 = di.readcalceigenval('testfiles/energietest1.dat')
import saveoutput as so import numpy as np import inputtests as it DATALINES2 = it.reader('input_files/Schroedinger2.inp') START2 = it.getxmin(DATALINES2) STOP2 = it.getxmax(DATALINES2) N2 = it.getnumofpoints(DATALINES2)-1 X2 = np.linspace(START2, STOP2, N2+1) INTTYPE2 = it.interpolationtype(DATALINES2) #type of interpolation A2 = it.getA(DATALINES2) VX2 = np.asarray_chkfinite(it.getxvalues(DATALINES2), dtype=np.float64, order='C') VY2 = np.asarray_chkfinite(it.getyvalues(DATALINES2), dtype=np.float64, order='C') FVALUE2 = it.getfirsteigen(DATALINES2)-1 LVALUE2 = it.getlasteigen(DATALINES2)-1 NUMEV2 = LVALUE2-FVALUE2 AA2 = it.eigen(VX2, VY2, X2, INTTYPE2, FVALUE2, LVALUE2, A2, N2) EIVAL2 = AA2[0] so.saveeigenvaluestest(EIVAL2, FVALUE2, LVALUE2, 'testfiles/energietest2.dat') so.savepotentialtest(slv.potential(VX2, VY2, X2, INTTYPE2), X2, 'testfiles/potentialtest2.dat') def test_potential(): """The function tests the potentials """ refpot2 = di.readcalcpotential('reference_files/potential2.dat') pot2 = di.readcalcpotential('testfiles/potentialtest2.dat') assert np.all(pot2-refpot2 < 0.01) def test_energies(): """The function tests the energies """ refenergies2 = di.readcalceigenval('reference_files/energies2.dat') energies2 = di.readcalceigenval('testfiles/energietest2.dat')
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 """ refpot4 = di.readcalcpotential('reference_files/potential4.dat') pot4 = di.readcalcpotential('testfiles/potentialtest4.dat') assert np.all(pot4 - refpot4 < 0.01) def test_energies():
import saveoutput as so import numpy as np import inputtests as it DATALINES5 = it.reader('input_files/Schroedinger5.inp') START5 = it.getxmin(DATALINES5) STOP5 = it.getxmax(DATALINES5) N5 = it.getnumofpoints(DATALINES5)-1 X5 = np.linspace(START5, STOP5, N5+1) INTTYPE5 = it.interpolationtype(DATALINES5) #type of interpolation A5 = it.getA(DATALINES5) VX5 = np.asarray_chkfinite(it.getxvalues(DATALINES5), dtype=np.float64, order='C') VY5 = np.asarray_chkfinite(it.getyvalues(DATALINES5), dtype=np.float64, order='C') FVALUE5 = it.getfirsteigen(DATALINES5)-1 LVALUE5 = it.getlasteigen(DATALINES5)-1 NUMEV5 = LVALUE5-FVALUE5 AA5 = it.eigen(VX5, VY5, X5, INTTYPE5, FVALUE5, LVALUE5, A5, N5) EIVAL5 = AA5[0] so.saveeigenvaluestest(EIVAL5, FVALUE5, LVALUE5, 'testfiles/energietest5.dat') so.savepotentialtest(slv.potential(VX5, VY5, X5, INTTYPE5), X5, 'testfiles/potentialtest5.dat') def test_potential(): """The funtion tests the potential """ refpot5 = di.readcalcpotential('reference_files/potential5.dat') pot5 = di.readcalcpotential('testfiles/potentialtest5.dat') assert np.all(pot5-refpot5 < 0.01) def test_energies(): """The function tests the energies """ refenergies5 = di.readcalceigenval('reference_files/energies5.dat') energies5 = di.readcalceigenval('testfiles/energietest5.dat')
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 """ refpot6 = di.readcalcpotential('reference_files/potential6.dat') pot6 = di.readcalcpotential('testfiles/potentialtest6.dat') assert np.all(pot6 - refpot6 < 0.01) def test_energies():
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 """ refpot3 = di.readcalcpotential('reference_files/potential3.dat') pot3 = di.readcalcpotential('testfiles/potentialtest3.dat') assert np.all(pot3 - refpot3 < 0.01) def test_energies():