Example #1
0
 def failWrite(p):
     try:
         pwInput.writer(Mol, f, p)
     except KeyError:
         return True
     else:
         return False
Example #2
0
 def assertKpoint():
     f = StringIO()
     pwInput.writer(Mol, f, Param)
     assert f.getvalue() == target
Example #3
0
def test_pwi_write_calc():
    calcs = ["'scf'",
             "'relax'",
             "'vc-relax'"]
    adnl = ["",
            "&ions\n ion_dynamics='bfgs'\n/\n\n",
            "&ions\n ion_dynamics='bfgs'\n/\n\n"
            "&cell\n cell_dynamics='bfgs'\n/\n\n"]
    head = "&control\n calculation="
    body = "\n/\n\n"\
           "&system\n"\
           " nat=2\n"\
           " ntyp=1\n"\
           " celldm(1)=2.0\n"\
           " ibrav=0\n"\
           " ecutwfc=30.0\n"\
           "/\n"\
           "\n"\
           "&electrons\n"\
           " diagonalization='david'\n"\
           " conv_thr=1.0e-8\n"\
           "/\n"\
           "\n"
    tail = "ATOMIC_SPECIES\n"\
           "C    12.0107   C.uspp736.pbe.UPF\n"\
           "\n"\
           "ATOMIC_POSITIONS crystal\n"\
           "C     0.00000  0.00000  0.00000 1 0 1\n"\
           "C     0.50000  0.50000  0.50000\n"\
           "\n"\
           "K_POINTS automatic\n"\
           "2    0    0    0    0    0   \n"\
           "\n"\
           "CELL_PARAMETERS\n"\
           " 1.00000  2.00000  0.00000\n"\
           " 0.00000  5.00000  6.00000\n"\
           " 0.00000  8.00000  9.00000\n"
    Mol = Molecule()
    Mol.setFmt('crystal')
    Mol.setCellDim(2)
    Mol.setVec(((1, 2, 0), (0, 5, 6), (0, 8, 9)))
    Mol.newAtom('C', (0, 0, 0), fix=[False, True])
    Mol.newAtom('C', [0.5, 0.5, 0.5], fmt='crystal')
    Mol.setKpoints('active', 'mpg')
    Mol.setKpoints('mpg', ('2', '0', '0', '0', '0', '0'))

    def failWrite(p):
        try:
            pwInput.writer(Mol, f, p)
        except KeyError:
            return True
        else:
            return False

    for c in range(3):
        for a in range(3):
            Param = newParam('pwi')
            Param['&control']['calculation'] = calcs[c]
            Param['&electrons']['diagonalization'] = "'david'"
            Param['&electrons']['conv_thr'] = "1.0e-8"
            if a > 0:
                Param['&ions'] = {'ion_dynamics': "'bfgs'"}
            if a > 1:
                Param['&cell'] = {'cell_dynamics': "'bfgs'"}
            f = StringIO()
            if a < c:
                failWrite(Param)
            else:
                pwInput.writer(Mol, f, Param)
                target = head + calcs[c] + body + adnl[a] + tail
                assert f.getvalue() == target
    # default to scf when nothing present:
    Param = newParam('pwi')
    Param['&electrons']['diagonalization'] = "'david'"
    Param['&electrons']['conv_thr'] = "1.0e-8"
    f = StringIO()
    pwInput.writer(Mol, f, Param)
    target = "&control" + body + tail
    assert f.getvalue() == target